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Candida albicans is an opportunistic polymorphic yeast that can cause life threatening systemic infections in immunocompromised individuals. It resides as commensal organism on the skin, in the gastrointestinal tracts and in the genitourinary tracts of mammalian hosts. One key attribute of C. albicans that enhances its pathogenicity is its ability to switch morphologies between unicellular yeast cells and filamentous forms, in response to diverse stimuli. C. albicansproduces farnesol as an extracellular autoregulatory compound and when farnesol accumulates above a threshold level, it inhibits yeast-to-hyphal switch as well as biofilm formation. It was shown that expression of the gene, TUP1 was slightly increased in response to farnesol, particularly at the transcriptional level and strains lacking the gene, did not respond to farnesol. To study the translational effect of farnesol on TUP1, a quantitative reverse transcriptase PCR (qRT-PCR) analysis was used to investigate the effect of farnesol on TUP1 mRNA across the polysome using RNA samples from input and polysome fractions of farnesol treated cells and cells not exposed to farnesol. The qRT-PCR data showed redistribution of the mRNA from the polysomal region to the sub-polysomal region following treatment with 100μM farnesol indicating an inhibition of the translation.

The current study examined angiotensin receptor (ATR) regulation in proliferating rat aortic vascular smooth muscle cells (VSMCs) in culture. Radioligand competition analysis coupled with RNase protection assays (RPAs) revealed that angiotensin type l a receptor (AT1aR) densities (Bmax) increased by 30% between 5 and 7 days in culture [Bmax (fmol/mg protein): day 5,379 ± 8.4 vs. day 7,481 ± 12, n = 3, P < 0.051 under conditions in which no significant changes in AT1aR mRNA expression occurred [in RPA arbitrary units (AU): day 5, 0.23 ± 0.01 vs. day 7, 0.24 ± 0.04, n = 4] or in mRNA synthesis determined by nuclear run-on assays [AU: day 5, 0.35 ± 0.14 vs. day 7, 0.33 ± 0.11, n = 5]. In contrast, polysome distribution analysis indicated that AT1R mRNA was more efficiently translated in day 7 cells compared with day 5 [% of AT1aR mRNA in fraction 2 out of total AT1R mRNA recovered from the sucrose gradient: day 5, 20.9 ± 9.9 vs. day 7. 56.8 ± 5.6, n = 3, P < 0.001]. Accompanying the polysome shift was 50% less RNA-protein complex (RPC) formation between VSMC cytosolic RNA binding proteins in day 7 cells compared with 5-day cultures and the 5′ leader sequence (5′LS) of the AT1aR [5′LS RPC (AU): day 5, 0.62 ± 0.15 vs. day 7. 0.23 ± 0.03; n = 4, P < 0.05] and also with exon 2 [Exon 2 RPC (AU): day 5, 35.0 ± 5.7 vs. day 7, 17.2 ± 3.6; n = 4, P < 0.051. Taken together, these results suggest that AT1aR expression is regulated by translation during VSMC proliferation in part by RNA binding proteins that interact within exon 2 in the 5′LS of the AT1aR mRNA. [ABSTRACT FROM AUTHOR]

In this research, molecular modification is employed to see the enhancement in the efficiency of Tyrian Purple (TP), a natural dye, for organic photovoltaic materials. By using Density Functional Theory (DFT) based molecular modeling, seven new structures are designed with pi spacer to extend electron donor moieties. Teheir Frontier Molecular Orbital (FMO) analysis demonstartes their charges with a similar pattern of distributions over their Highest Occupied and Lowed Unocuupied Molecular Orbitals (HOMO/lUMO). This analysls also show their energy gaps (E gaps ) to range around 2.97-3.02 eV. Their maximum absorption wavelength (λ max ) demosntartes 486-490 nm range to indicate their tendency of absorbing light efficiently. Their Transition Density Matrix (TDM) analysis also reveals their facile electronic transitions without a significant charges over spacers. From calculating their photovoltaic paramters, their Light Harvesting Efficiency (LHE) reaches to 72.4-95.5 %. Also their Open Circuit Voltage (V oc ) varies across 1.16-1.34 V. It is found that dyes actively adsorb onto TiO 2 clusters to demonstrate their promise for tuning their Conduction Band (CB). This research is an effort for to evaluate the structural correlations to the develop photovoltaic materials through molecular-level design and optimization., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Inc. All rights reserved.)

Modern technological breakthroughs depend on nonlinear optical (NLO) and photovoltaic (PV) materials, essential for creating advanced photonic devices and efficient solar cells. Herein, the NLO, PV, electrical, and photophysical characteristics of proposed chromophores (WLK-1-WLK-6) designed from pyridoquinazolindone-containing triphenylamine have been systematically altered by the addition of different spacers categorized as K1, K2, K3, K4, K5, and K6 (named as i-series). This fine-tuning was accomplished using TD-DFT, DFT computations, and the Scharber model. The impact of spectrum of medium polarity, ranging from the least polar to the most polar, including water ( ε = 78.36), methanol ( ε = 32.61), DMSO ( ε = 46.83), tetrahydrofuran ( ε = 7.43), benzene ( ε = 2.27) and chloroform ( ε = 4.71), is explored in detail utilizing the IEFPCM model on NLO and PV properties. Moreover, the response of different analyses like DOS, NCI, NBO, FMO, dipole moments ( µ ), and hyperpolarizability ( β ) in both gas, polar and non-polar solvents was analyzed. Our structure-property relationship studies revealed that adding extra spacer groups, particularly those containing thiophene spacers, considerably impacted the lowering of the energy gap (3.853-4.190 eV). The simulated UV-Vis spectra illustrate significant π → π* transitions and lower n → π* transitions, primarily in the near-infrared (IR) range of 558.613 to 429.844 nm. Push-pull chromophores showed extraordinary frequency-dependent NLO properties, SHG β (-2 ω , ω , ω ), and EOPE β (- ω , ω , 0) effect computed at laser frequencies of 1064 and 532 nm. Among the proposed compounds, WLK-6 with the K6 spacer demonstrated a smaller energy gap (3.853 eV), resulting in a maximum optical absorption peak at λ max = 558.613 nm and the maximum hyperpolarizability in benzene (9.00 × 10 4 a.u.), methanol (1.22 × 10 5 a.u.), THF (1.12 × 10 5 a.u.), DMSO (1.23 × 10 5 a.u.), and water (1.23 × 10 5 a.u.). Our study found that WLK-6, WLK-5, and WLK-1 compounds also had good photovoltaic (PV) capabilities, reaching a power conversion efficiency (PCE) of around 5% and an injection efficiency (Δ G inject ) of 0.191. In addition to these analyses, we performed topologic studies, such as TDM, ELF, NCI, MEP, LOL, and electron-hole overlap plots to better understand both intra and intermolecular interactions. Based on these results, it is clear that modifying longer π-linker groups in A-D-π-A conjugated systems benefits the optoelectronic characteristics and NLO responses for organic PV devices., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

Understanding the intricacies of polymorphic origins in nonconjugated crystal systems is crucial for optimizing their properties. This study focuses on the crystal growth, characterization, and nonlinear optical (NLO) responses of a system analyzed using single crystal X-ray analysis, revealing a monoclinic geometry. Hirschfeld surface analysis emphasized the significance of intermolecular interactions in driving polymorph development, shedding light on the structural nuances influencing the material's properties. Through the evaluation of density functional theory parameters, the research found that the NLO responses of the system were as efficient as those of widely recognized materials like urea and KDP. Moreover, the stability of the system was confirmed through (NBO) analysis, showcasing its potential for practical applications. By manipulating the polymorphic crystal forms, researchers can potentially unveil new crystalline materials with tailored properties suitable for applications in optical and optoelectronic devices. This work underscores the importance of exploring novel crystal engineering strategies to harness the full potential of materials in the realm of advanced technologies., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Context: Dye-sensitized solar cells (DSSCs) present a convincing substitute for conventional silicon-based solar cells because of their possible lower manufacturing costs and versatile uses. Electron injection and dye regeneration processes are important in meeting the need for photosensitizers with improved efficiency and stability. Aimed at enhancing the performance and efficiency of DSSCs, this study focuses on the structural engineering to performance metrics of novel indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers (LHZ1 to LHZ9) with D-D-A-π-A framework. The current study provides insights into the photovoltaic and optoelectronic properties of the investigated dyes, which are significantly influenced by the modification of auxiliary donors (D), internal acceptors with thiophene as a spacer, and cyanoacrylic acid (A) as the terminal acceptor. These modifications enhance rapid charge transfer among the dyes, highlighting the critical role of dye-semiconductor interactions., Methods: The suitability of developed sensitizers for DSSCs applications is confirmed by executing quantum methods like NBO, TDM, FMO, DOS, E b , ΔG reg , ΔG inject , VRP, and ICT parameters q CT (e - ), D CT ( A ∘ ), H index ( A ∘ ), ∆( A ∘ ), t index ( A ∘ ), and μ CT (D). All of the investigated dyes have HOMO levels lower than the electrode I-/I 3 -'s redox potential (-4.8 eV) and LUMO values that are appropriately higher than the conduction band of TiO 2 (-4.0 eV). The novel dyes showed a closing of the energy gap (2.38-1.84 eV). The LHZ7 and LHZ8 molecules with the lowest E g (1.97 eV and 1.84 eV) demonstrated the highest absorption (up to 746 nm > 402 nm for LHZ), which was caused by the insertion effect of varied donors and internal acceptors. Almost all photosensitizers appeared with remarkable properties, i.e., red-shifted absorption maxima (746 nm), lowest E x (1.66 eV), E b (0.02 eV), and highest values of LHE (0.958). The TDM analysis revealed high charge density on HOMO of donor and LUMO of acceptors in designed dyes. DOS analysis revealed that the donor parts of the molecules delocalized the highest occupied molecular orbitals of dye particles. The electronic properties predicted by the NBO analysis showed that donor groups donate high and faster transfer of charge, and internal acceptor groups rapidly accept them. The electron injection (ΔG inject ) and dye regeneration (ΔG reg ) analysis of photosensitizers attached with TiO 2 proved efficient charge transfer properties from the donor of newly designed dyes onto the conduction band of TiO 2 . This study, also supported by the thermodynamic stability of dyes with negative values of Gibbs free energy, revealed that the performance of the designed dyes is augmented by modifying the donor and internal acceptors of the reference photosensitizer for effective application in the experimental community. All of the dyes are suitable for DSSCs based on the calculated parameters. Still, the LHZ9 dye proved proficient in applying dye-sensitized solar cells due to its remarkable properties, i.e., lowest gap and red-shifted absorption maxima., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

This study investigates the tuning of the UV-Vis/NIR absorption bands of pyrazine-based A-D-A switches for designing efficient UV retardancy over TiO 2 surfaces. The electronic properties and optical characteristics of seven dyes (DP1-DP7) were analyzed using computational methods. The results indicate that the dyes possessed distinct UV-Vis/NIR absorption properties. Their absorption wavelengths ranged from 389 to 477 nm, with corresponding energies ranging from 2.59 to 3.19 eV. The major contributions to the absorption were found to be the HOMO-LUMO transitions, varying from 86 to 96%. The dyes exhibited different donor (D) and acceptor (A) groups, influencing their electronic properties and absorption characteristics. The tunable electronic and optical properties of these dyes make them promising candidates for applications requiring UV protection for TiO 2 -based materials. The results contribute to understand the structure-property relationships in the design of UV-Vis/NIR absorbers and provide a foundation for further experimental investigations in the field of UV retardancy., (© 2024. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Context: For the first time, the use of monocyclic rings C 18 and B 9 N 9 as sensors for the sensing of carbazole-based anti-cancer drugs, such as tetrahydrocarbazole (THC), mukonal (MKN), murrayanine (MRY), and ellipticine (EPT), is described using DFT simulations and computational characterization. The geometries, electronic properties, stability studies, sensitivity, and adsorption capabilities of C 18 and B 9 N 9 counterparts towards the selected compounds confirm that the analytes interact through active cavities of the C 18 and B 9 N 9 rings of the complexes., Methods: Based on the interaction energies, the sensitivity of surfaces towards EPT, MKN, MRY, and THC analytes is observed. The interaction energy of EPT@B 9 N 9 , MKN@B 9 N 9 , MRY@B 9 N 9, and THC@B 9 N 9 complexes are observed - 20.40, - 19.49, - 20.07, and - 18.27 kcal/mol respectively which is more exothermic than EPT@C 18 , MKN@C 18 , MRY@C 18 , and THC@C 18 complexes are - 16.37, - 13.97, - 13.96, and - 11.39 kcal/mol respectively. According to findings from the quantum theory of atoms in molecules (QTAIM) and the reduced density gradient (RDG), dispersion forces play a significant role in maintaining the stability of these complexes. The electronic properties including FMOs, density of states (DOS), natural bond orbitals (NBO), charge transfer, and absorption studies are carried out. In comparison of B 9 N 9 and C 18 , the analyte recovery time for C 18 is much shorter (9.91 × 10 -11 for THC@C 18 ) than that for B 9 N 9 shorter recovery time value of 3.75 × 10 -9 for EPT@B 9 N 9 . These results suggest that our reported sensors B 9 N 9 and C 18 make it faster to detect adsorbed molecules at room temperature. The sensor response is more prominent in B 9 N 9 due to its fine energy gap and high adsorption energy. Consequently, it is possible to think of these monocyclic systems as a potential material for sensor applications., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Context: Due to their unique photophysical properties, organic charge transfer crystals are becoming promising materials for next-generation optoelectronic devices. This research paper explores the impact of s-block metals on a charge transfer crystal of indol-2-one for enhanced nonlinear optical (NLO) responses with efficient energetic offsets. The study reveals that alkali metals can enhance NLO performance due to their free electrons., Method: The Perdew-Burke-Ernzerhof functional of DFT with dispersion correction (D3) was used, and the λ max values ranged between 596 and 669 nm, with the highest value for dichloromethane (DCM). Leveraging the unique properties of metals allowed for the development of nonlinear optical materials with improved performance and versatility. Softness (σ) values provide insight into electron density changes, with higher values indicating a greater tendency for changes and lower values indicating the opposite. The NLO results for the chromophores MMI1-MMI6 show varying linear polarizability (< α 0  >) along with their first (β 0 ) and second (γ 0 ) hyperpolarizabilities. Chromophore MMI4 stands out with the highest NLO performance, having two potassium (K) atoms. Its < α 0  > , β 0 , and γ 0 values of 4.19, 7.09, and 17.43 (× 10 -24 e.s.u), respectively, indicate a significant enhancement in NLO response compared to the other chromophores. The transitions involving (O20)LP → (C3-N5)π* and (O19)LP → (N12-C13)π* exhibit the highest level of stabilization, followed by (O23)π → (C10-C11)π*, while (C6-N12)π → (C6-C7)π* shows the lowest level of stabilization for chromophore MMI4. The present research work is facile in its nature, and it can be helpful for synthetic scientist to design the new materials for uniting crystal properties with metal doping for efficient NLO devices., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

The emergence of artemisinin-resistant variants of Plasmodium falciparum necessitates the urgent search for novel antimalarial drugs. In this regard, an in silico study to screen antimalarial drug candidates from a series of benzimidazole-thiosemicarbazone hybrid molecules with interesting antiplasmodial properties and explore their falcipain-2 (FP2) inhibitory potentials has been undertaken herein. FP2 is a key cysteine protease that degrades hemoglobin in Plasmodium falciparum and is an important biomolecular target in the development of antimalarial drugs. Pharmacokinetic properties, ADMET profiles, MM/GBSA-based binding free energies, reaction mechanisms, and associated barrier heights have been investigated. DFT, molecular dynamics simulation, molecular docking, and ONIOM methods were used. From the results obtained, four 4 N-substituted derivatives of the hybrid molecule (E)-2-(1-(5-chloro-1H-benzo[d]imidazol-2-yl)ethylidene)hydrazine-1-carbothioamide (1A) denoted 1B, 1C, 1D, and 1E are drug-like and promising inhibitors of FP2, exhibiting remarkably small inhibitory constants (5.94 × 10 -14  - 2.59 × 10 -04 n M) and favorable binding free energies (-30.32 to -17.17 kcal/mol). Moreover, the ONIOM results have revealed that 1B and possibly 1C and 1D may act as covalent inhibitors of FP2. The rate-determining step of the thermodynamically favorable covalent binding mechanism occurs across a surmountable barrier height of 24.18 kcal/mol in water and 28.42 kcal/mol in diethyl ether. Our findings are useful for further experimental investigations on the antimalarial activities of the hybrid molecules studied., (© 2023. The Author(s), under exclusive licence to Springer Nature Switzerland AG.)

Context: This research aims to investigate the potential of pyrazine-based small donor moieties as donor-acceptor switches for optical and photovoltaic applications. The designed organic dyes have a high light harvesting efficiency (LHE) and can potentially generate significant electrical energy., Methods: The study focuses on understanding the structural and electronic properties of these dyes through the analysis of dihedral angles, bond lengths, and energies of frontier molecular orbitals The UV-Vis spectroscopy parameters of the designed organic dyes revealed their absorption characteristics, including transition energies, wavelengths (λ max ), and oscillator strengths (f). The photovoltaic properties of the developed organic dyes show a range of values: a range of 0.95-0.99 for LHE and a range of 1.77-33.02 W for maximum power output (P max ) with the highest value for dye DDP5. For their stabilization energies, their natural bond orbitals had values ranging from 0.56 to 128.48 kcal/mol, their E (j) E (i) values from 0.22 to 1.29 a.u, and their F i,j values from 0.024 to 0.213 kcal/mol. Out of all dyes, the DDP5 produced highest push-pull effect and can be good choice for further studies. The design of these novel organic materials for effective and economical solar energy conversion will be aided by evaluating the potential of 5,10-diphenyl-5,10-dihydrophenazine as a donor moiety and determining the structure-property correlations controlling the photovoltaic performance of the compounds., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

This research paper presents a comprehensive study on the design and photovoltaic parameters of azobenzene type 24 photo switches (PSs) of triazole by density functional theory (DFT). The focus was on investigating how to create a long-range push-pull effect of different substituents on the PS properties for their application in photovoltaics by further substituent decoration. Their range of values for the maximum wavelength (λ max ) ranged 315-556 nm while their HOMO-LUMO energies (E gaps ) were 0.57-6.35eV. The stability of the PS was evaluated by measuring hardness (η) and softness (σ) values. Additionally, photovoltaic parameters such as open-circuit voltage (V oc ), short-circuit current density (Jsc), fill factor (FF), and maximum power (P max ) were calculated to assess the performance of the PS as photovoltaic materials. The results revealed that PSs 6 exhibited promising photovoltaic parameters to include V oc values ranging from 0.4-1.63eV, FF values ranging from 0.5438-0.929, J sc values ranging from 19.27-50.75 mA/cm 2 , and P max values ranging from 14.72-75.91W. This indicates its potential as an efficient light-harvesting material for photovoltaic applications. Moreover, this study presents a pioneering investigation on the correlation between rotational velocity (R) and Mayer bond index (MBI) for the first time. The findings revealed a significant correlation between R and MBI, providing valuable insights into the structural dynamics of the PS. This novel finding opens up new avenues for understanding the structural dynamics of PS and their potential applications in various fields, including photovoltaics. The study provides valuable insights into the structure-property relationships of azobenzene-based PS and their suitability for photovoltaic devices. Further investigations are warranted to optimize the design of the PS, enhance their photovoltaic performance, and explore the underlying mechanisms of the correlation between R and MBIs., (© 2023. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Deoxyribonucleic acid (DNA) acts as the most important intracellular target for various drugs. Exploring the DNA binding interactions of small bioactive molecules offers a structural guideline for designing new drugs with higher clinical efficacy and enhanced selectivity. This study presents the facile synthesis of pyrazoline-derived compounds (4a)-(4f) by reacting substituted chalcones with hydrazine hydrate using formic acid. The structure elucidation of substituted pyrazoline compounds was carried out using 1 H-NMR, FT-IR and elemental analyses. While the crystal structures of two compounds (4a) and (4b) have been resolved by single-crystal X-ray diffraction (SC-XRD) analysis. Hirshfeld surface analysis also endorsed their greater molecular stability. Computational calculations at DFT/B3LYP/6-311++G(d,p) were executed to compare the structural properties (bond angle and bond length) and explore reactivity descriptors, frontier molecular orbitals (FMO), Mulliken atomic charges (MAC), molecular electrostatic potential (MEP) and electronic properties. All the compounds were evaluated for DNA binding interactions by UV-Vis spectrophotometric analysis. The results revealed that compounds (4a)-(4f) bind to DNA via non-covalent binding mode having binding constant values ranging from 1.22 × 10 3 to 6.81 × 10 4 M -1 . The negative values of Gibbs free energy also proved the interaction of studied compounds with DNA as a spontaneous process. The findings of molecular docking simulations depicted that these studied compounds showed significant binding interactions with DNA and these results were consistent with experimental findings. Compound (4b) was concluded as the most potent compound of the series with the highest binding constant (4.95 × 10 4 ) and strongest binding affinity (-8.48 kcal/mol).Communicated by Ramaswamy H. Sarma.

A series of new organic dyes (T1-T6) with nonfullerene acceptors have been theoretically designed around the chemical structure of tyrian purple (T) natural dye. For their ground state energy parameters, all the molecular geometries of those dyes were optimized by density functional theory (DFT) at its Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level of theory with 6-31G+(d,p) basis sets. When benchmarking against several long range and range separated levels of theory, the Coulomb attenuated B3LYP (CAM-B3LYP) produced most accurate absorption maxima (λ max ) value to that of T so it was further employed for further Time dependent DFT (TD-DFT) calculations. Frontier molecular orbitals (FMOs) with natural bond orbital (NBO) studies were used to study their intra molecular charge transfer (ICT). All of the dyes had their energy gaps (E g ) values between their FMOs to range around 0.96-3.39 eV, whereas the starting reference dye had an E g of 1.30 eV. Their ionization potential (IP) values were ranged to be 3.07-7.25 eV which indicated their nature to loss electrons. The λ max in chloroform was marginally red-shifted with a value 600-625 from T (580 nm). The dye T6 showed its highest linear polarizability (<α>), and first and second order hyperpolarizabilities (β and γ). The synthetic experts can find the present research to design finest NLO materials for current and future uses., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Inc. All rights reserved.)

Context: The organic solar cells (OSCs) are being developed with the goal of improving their photovoltaic capabilities. Here, utilizing computational methods, six new nonfullerene acceptors (NFA) comprising dyes (A1-A6) have been created by end-group alterations of the Y123 framework as a standard (R)., Methods: The DFT-based investigations at B3LYP/6-31G + (d,p) level were applied to evaluate their properties. The planar geometries associated with these structures, which lead to improved conjugation, were validated by the estimation of molecular geometries. Dyes A1-A6 have shorter E gap than R, according to a frontier molecular orbital (FMO) investigation, which encourages charge transfer in them. The dyes with their maximum absorption range were shown by optical properties to be 692-711 nm, which is significantly better than R with its 684 nm range. Their electrostatic and Mulliken charge patterns provided additional evidence of the significant separation of charges within these structures. All the dyes A1-A6 had improved light harvesting efficiency (LHE) values as compared to Y123, highlighting their improved capacity to generate charge carriers by light absorption. With the exception of dye A4, all newly developed dyes might have a superior rate of charge carrier mobility than R, according to reorganization energies λ re . Dyes A3 and A4 had the greatest open-circuit voltage (V oc ). Dye A3 exhibited improvement in all of its examined properties, making it a promising choice in DSSC applications., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Food plants play a crucial role in human survival, providing them essential nutrients. However, traditional breeding methods have not been able to keep up with the demands of the growing population. The improvement of food plants aims to increase yield, quality, and resistance to biotic and abiotic stresses. With CRISPR/Cas9, researchers can identify and edit key genes conferring desirable qualities in agricultural plants, including increased yield, enhanced product quality attributes, and increased tolerance to biotic and abiotic challenges. These modifications have enabled the creation of "smart crops" that exhibit rapid climatic adaptation, resistance to extreme weather conditions and high yield and quality. The use of CRISPR/Cas9 combined with viral vectors or growth regulators has made it possible to produce more efficient modified plants with certain conventional breeding methods. However, ethical and regulatory aspects of this technology must be carefully considered. Proper regulation and application of genome editing technology can bring immense benefits to agriculture and food security. This article provides an overview of genetically modified genes and conventional as well as emerging tools, including CRISPR/Cas9, that have been utilized to enhance the quality of plants/fruits and their products. The review also discusses the challenges and prospects associated with these techniques., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Context: In this study, new visible light harvesting dyes (MBR1-MBR5) have been designed as efficient materials with silyl based anchoring abilities on semiconducting units for future dye-solar cells applications. Their unique molecular structures of novel D-π-A Semiconductor type were evaluated thoroughly by density functional theory (DFT) calculations. To enhance the optical performance in visible region, a novel dye structure (MBR) was derived from the chemical structure of mordant black (MB) dye with electron acceptor semiconducting units (MBR1-MBR5)., Methods: The Coulomb-attenuating Becke, 3-parameter, Lee-Yang-Parr (CAM-B3LYP) functional, which had a hybrid and long-range correlation with 6-31G + (d,p), generated a [Formula: see text] (683 nm) that was very comparable to its experimental value (672 nm). The energies of highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), and their HOMO-LUMO energy gaps (HLG) were calculated. Their ionization potentials (IP) varied from 5.616 to 8.320 eV, demonstrating their good electron donating trend. The [Formula: see text] values of dyes displayed a significant red shift from MBR (682 nm) value with range 565-807 nm except MBR1 which was slightly blue shifted. The dye MBR4, which had the smallest HLG (0.23 eV) had the greatest second order nonlinear optical (NLO) response of 144,234 Debye-Angstrom -1 . The DFT calculated results provided insight into the creation of new silyl anchoring groups for future DSSCs material designs with increased stability and effectiveness. The goal of the current study is to forecast the development of novel NLO materials with a D-π-A Semiconductor design that use semiconductors as anchoring groups to adhere to a surface., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Recent experimental studies in heavily multimoded nonlinear optical systems have demonstrated that the optical power evolves towards a Rayleigh-Jeans (RJ) equilibrium state. To interpret these results, the notion of wave turbulence founded on four-wave mixing models has been invoked. Quite recently, a different paradigm for dealing with this class of problems has emerged based on thermodynamic principles. In this formalism, the RJ distribution arises solely because of ergodicity. This suggests that the RJ distribution has a more general origin than was earlier thought. Here, we verify this universality hypothesis by investigating various nonlinear light-matter coupling effects in physically accessible multimode platforms. In all cases, we find that the system evolves towards a RJ equilibrium-even when the wave-mixing paradigm completely fails. These observations, not only support a thermodynamic/probabilistic interpretation of these results, but also provide the foundations to expand this thermodynamic formalism along other major disciplines in physics., (© 2023. The Author(s).)

Throughout the opto-electronic devices industry, organic materials with considerable nonlinear optical (NLO) capabilities are being used. By employing 4,6-di(thiophen-2-yl)pyrimidine as a standard molecule, a series for new dyes (DMBMB1-DMBMB6) are created in the present paper by altering their functionalization with various electron acceptor (A) functional groups. The density functional fheory (DFT) and time dependent DFT (TD-DFT) based calculations have been performed to explore NLO responses by adjustment of different A units. The energy gap (E gap ) of their highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) was ranged between 0.22-2.43 eV which was also used to calculate their global chemical parameters (GRPs). All the new dyes were subjected to UV-Vis studies revealing their frequencies being red shifted from starting dye (DMBMB). The theoretical investigations like frontier molecular orbital (FMO) and natural bond orbital (NBO) analysis was used to investigate their intramolecular charge transfer (ICT). The dye DMBMB6 had the greatest linear polarizability, first hyperpolarizability (α total ), and second order hyperpolarizability (β total ) for all the developed dyes. In conclusion, due of their low ICT, all the dyes showed potential NLO features. Scientific researchers would be able to harness these NLO features to discover NLO materials for current and future uses., (© 2022. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Alzheimer's disease (AD) is the common type of dementia and is currently incurable. Existing FDA-approved AD drugs may not be effective for everyone, they cannot cure the disease nor stop its progression and their effects diminish over time. Therefore, the present review aimed to explore the role of natural alternatives in the treatment of AD. A systematic search was conducted using Ovid MEDLINE, CINAHL, Cochrane and PubMed databases and reference lists up to November 30, 2021. Only randomized control trials were included and appraised using the National Institute of Health framework. Data analysis showed that herbs like Gingko Biloba, Melissa Officinalis, Salvia officinalis, Ginseng and saffron alone or in combination with curcumin, low-fat diet, NuAD-Trail, and soy lecithin showed significant positive effects on AD. Moreover, combination of natural and pharmaceuticals has far better effects than only allopathic treatment. Thus, different herbal remedies in combination with FDA approved drugs are effective and more promising in treatment of AD., (© 2022. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Background: The organic dyes with non-fullerene acceptors (NFAs) have aided in the creation of competitive organic solar cells (OSCs) with long-term sustainability. A series of NFA dyes (IDIC-R1-IDIC-R9) have been designed by varying the end-capped fluorinated moieties (PD1-PD6) at indaceno (IDIC) core., Methods: All the calculations were performed by density functional theory (DFT) and time-dependent DFT (TD-DFT)-based approaches. All the geometries were optimized at B3LYP/6-31G + (d,p) of DFT level at their ground state energies. Out of several density functionals, the CAM-B3LYP with 6-31G + (d,p) basis sets was selected after a benchmark study to carry out further calculations. All the dyes had their bandgaps in 0.11-3.12 eV while their starting reference dye had a bandgap value of 2.01 eV., Results: Their ionization potential (IP) implied that these dyes have strong tendency to lose electrons. The λ max of the dyes was slightly redshifted from the IDIC (476 nm) and IDIC-R (479 nm) when changing solvent polarity from methanol to DCM and then chloroforms. The natural bond orbital (NBO) analysis showed the (S63)LP → (C61-C62)π* with highest stabilization energy. Their electron injection analysis showed that these dyes can be a good anode material against the aluminum and gold electrodes. The intramolecular charge transfer (ICT) process and stability of the dyes were investigated using frontier molecular orbital (FMO) and natural bond orbital (NBO) analysis., Conclusion: Among all dyes, IDIC-R8 has the highest linear polarizability and second-order hyperpolarizability (β total ). All the dyes demonstrated promising non-linear optical (NLO) properties due to their low charge transfer barriers. Scientists would be able to exploit these properties to identify the best NLO materials for existing applications., (© 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

The π-rich versus π-poor units in 4,6-di(thiophen-2-yl)pyrimidine (DTB) alternating the π-backbone of solar cells dyes have been extended with a push-pull technique to lower their HOMO-LUMO energy gap and to increase Intramolecular Charge Transfer (ICT). Density functional theory was used to optimize the ground state molecular geometries of newly designed dyes (DTB1-DTB6). Time Dependent DFT (TD-DFT) was used to simulate the Uv-vis spectral values at the maximum absorbance values ranging between 481-535 nm. These values were red shifted from DTB value of experimental (333 nm) and theoretical (346 nm). however, their computed absorbance and fluorescence spectra revealed a bathochromic shift of them upon an increasing the solvent polarity. Different DFT functionals such as (B3LYP, CAM-B3LYP, B97XD, and APFD) were employed to choose their proper use Uv-visible analysis to reveal an unexpected coherence at the B3LYP level with experimental values. As a result, the B3LYP with most diffused basis sets of 6-31G + (d,p) were used for further calculations. The parameters of Global Chemical reactivities revealed that all the dyes had a softer nature with their softness value range of 0.27-0.41. their Ionization Potentials (IP) ranged between 6.21-8.10 eV to comply that the new dyes had good electron donating potentials. With a good electron injection potential of -1.47-1.74 eV, aluminum can be the best electrode, while Au is excellent towards a hole injection operation which had the potential range of 1.79-3.68 eV. For Natural Bond Orbital (NBO) assessment, (N14)LP → (F16-F28)π* with stabilization energy of 42.55 kcal/mol was noted for DTB4. Their Second order hyperpolarizability [Formula: see text] values as their Nonlinear Optical (NLO) response ranged between 59.16-232.11 debye-angstrom -1 which were almost 6 times higher than the reference DTB (8.47D). The NLO attributes has also shown that a dyes with its small bandgap was related with higher hyperpolarizability values. Because of the decreased reorganization frequencies, newly discovered derivatives with electron transfer qualities might be comparable to or equivalent to those of commonly used electron transmission materials., (© 2022. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Recurrent urinary tract infections (UTIs) after kidney transplantation are a common problem adversely affecting graft outcomes. This retrospective study aimed to report the frequency and risk factors of recurrent UTI and their impact on graft and patient outcomes in kidney transplant recipients at the Sindh Institute of Urology and Transplantation, Karachi, Pakistan, in January-December 2015. Five-year graft and patient survival rates were compared among different groups using Kaplan-Meier analysis. Of the 251 recipients, 67 developed one episode of UTI. Of these 67, 29 had 76 episodes of recurrent UTI. Out of the 76 episodes of recurrent UTI, Escherichia coli was the most common pathogen in 32 cases. Organisms causing recurrent UTI showed resistance to carbapenem in 19 cases versus 2 in the non-recurrent UTI group (P = 0.006). The estimated glomerular filtration rate at 1 year was 57.8 ± 16.23 mL/min/1.73 m2 in the recurrent UTI group vs. 61.9 ± 15.7 mL/min/1.73 m2 in the non-recurrent UTI group (P = 0.001). Graft survival in the recurrent UTI group at 5 years was significantly lower (76%) than in the non-recurrent UTI (95%) and no UTI groups (93%) (log-rank P = 0.006), with no significant effect on patient survival in these groups (P = 0.429). The presence of double-J stent (P = 0.036) and cytomegalovirus infections (P = 0.013) independently predicted recurrent UTI. Recurrent UTIs are common in low-resource settings and adversely affect graft outcomes. Appropriate prophylaxis and treatment are important to reduce recurrent UTI to improve graft outcomes., (Copyright © 2022 Copyright: © 2022 Saudi Journal of Kidney Diseases and Transplantation.)

A triplet diphenylcarbene, bis[3-bromo-5-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methylidene (B3B), with exceptional stability was discovered by chemists from Japan's Mie University. To investigate its different quantum chemical features, a theoretical analysis was predicated on Density Functional Theory (DFT) and Time Dependent-DFT (TD-DFT) based technique. According to the findings, the singlet-triplet energy gap (ES-T), as well as HOMO-LUMO energy bandgap (E H-L ), was found to be diminished when nucleophilicity (N) rose. We looked at the geometrical dimensions, molecular orbitals (MOs), electronic spectra, electrostatic potential, molecular surfaces, reactivity characteristics, and thermodynamics features of the title carbene (B3B). Its electronic spectra in different solvents were calculated using TD-DFT and Polarizable Continuum Model (PCM) framework. The estimated absorption maxima of B3B were seen between 327 and 340 nm, relying on the solvents, and were attributed to the S 0  → S 1 transition. Estimated fluorescence spectral peaks were found around 389 and 407 nm with the S 1 and S 0 transitions being identified. Its fluorescence/absorption intensities revealed a blue shift change when the solvent polarity was increased. The least exciting state has been discovered to be the π → π * charge-transfer (CT) phase. According to the Natural Bonding Orbital (NBO) exploration, ICT offers a significant role in chemical system destabilization. Furthermore, several hybrid features were used to determine the NLO (nonlinear optical) features (polarizability, first-order hyperpolarizability, and dipole moment). The calculated values suggest that B3B is a promising candidate for further research into nonlinear optical properties., (© 2022. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)

Background and objective Transradial access (TRA) has become the preferred route for percutaneous coronary interventions (PCI), and this site is often a chink in the armor for staged PCI. In this study, we aimed to evaluate the incidence and predictors of radial artery occlusion (RAO) after TRA. Methods We conducted a retrospective study involving 1,307 patients who underwent PCI at the Tabba Heart Institute (THI) in Karachi, Pakistan from August 2018 to June 2019. TR band was used for hemostasis after PCI. Results The primary outcome of our study was RAO, which was observed in 11.3% of the study subjects. On multivariate analysis, female gender [odds ratio (OR): 1.79, 95% CI: 1.21-2.64], cardiovascular instability (OR: 2.5, 95% CI: 1.22-5.11), dyslipidemia (OR: 0.61, 95% CI: 0.4-0.92), and a higher number of diseased vessels were found to be predictors of RAO (p=0.004). Conclusion RAO is often an asymptomatic complication of TRA. To ensure radial artery patency, a carefully thought-out management plan and follow-up must be devised for high-risk patients., Competing Interests: The authors have declared that no competing interests exist., (Copyright © 2022, Munir et al.)

The adiabatic theorem, a corollary of the Schrödinger equation, manifests itself in a profoundly different way in non-Hermitian arrangements, resulting in counterintuitive state transfer schemes that have no counterpart in closed quantum systems. In particular, the dynamical encirclement of exceptional points (EPs) in parameter space has been shown to lead to a chiral phase accumulation, non-adiabatic jumps and topological mode conversion 1-8 . Recent theoretical studies, however, have shown that contrary to previously established demonstrations, this behaviour is not strictly a result of winding around a non-Hermitian degeneracy 9 . Instead, it seems to be mostly attributed to the non-trivial landscape of the Riemann surfaces, sometimes because of the presence of an EP in the vicinity 9-11 . Here, in an effort to bring this counterintuitive aspect of non-Hermitian systems to light and confirm this hypothesis, we provide a set of experiments to directly observe the field evolution and chiral state conversion in an EP-excluding cycle in a slowly varying non-Hermitian system. To do so, a versatile yet unique fibre-based photonic emulator is realized that utilizes the polarization degrees of freedom in a quasi-common-path single-ring arrangement. Our observations may open up new avenues for light manipulation and state conversion, as well as providing a foundation for understanding the intricacies of the adiabatic theorem in non-Hermitian systems., (© 2022. The Author(s), under exclusive licence to Springer Nature Limited.)

Shaping the light emission characteristics of laser systems is of great importance in various areas of science and technology. In a typical lasing arrangement, the transverse spatial profile of a laser mode tends to remain self-similar throughout the entire cavity. Going beyond this paradigm, we demonstrate here how to shape a spatially evolving mode such that it faithfully settles into a pair of bi-orthogonal states at the two opposing facets of a laser cavity. This was achieved by purposely designing a structure that allows the lasing mode to encircle a non-Hermitian exceptional point while deliberately avoiding non-adiabatic jumps. The resulting state transfer reflects the unique topology of the associated Riemann surfaces associated with this singularity. Our approach provides a route to developing versatile mode-selective active devices and sheds light on the interesting topological features of exceptional points.

During the present investigation, two new sulfonamide-based Schiff base ligands, 4-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide (L 1 ) and 4-{[1-(2-hydroxyphenyl)ethylidene]amino}-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide (L 2 ), have been synthesized and coordinated with the transition metals (V, Fe, Co, Ni, Cu and Zn). The ligands were characterized by their physical (color, melting point, yield and solubility), spectral (UV-Vis, FT-IR, LC-MS, 1 H NMR and 13 C NMR) and elemental data. The structures of the metal complexes (1)-(12) were evaluated through their physical (magnetic and conductance), spectral (UV-Vis, FT-IR and LC-MS) and elemental data. The molecular geometries of ligands and their selected metal complexes were optimized at their ground state energies by B3LYP level of density functional theory (DFT) utilizing 6-311+G (d, p) and LanL2DZ basis set. The first principle study has been discussed for the electronic properties, the molecular electrostatic possibilities as well as the quantum chemical identifiers. An obvious transition of intramolecular charge had been ascertained from the occupied to the unoccupied molecular orbitals. The UV-Vis analysis was performed through time-dependent density functional theory (TD-DFT) by CAM-B3LYP/6-311+G (d, p) function. The in vitro antimicrobial activity was studied against two fungal (Aspergillus niger and Aspergillus flavus) and four bacterial (Staphylococcus aureus, Klebsiela pneumoniae, Escherichia coli and Bacillus subtilis) species. The antioxidant activity was executed as antiradical DPPH scavenging activity (%), total iron reducing power (%) and total phenolic contents (mg GAE g -1 ). Additionally, enzyme inhibition activity was done against four enzymes (Protease, α-Amylase, Acetylcholinesterase and Butyrylcholinesterase). All the synthetic products exhibited significant bioactivity which were found to enhance upon chelation due to phenomenon of charge transfer from metal to ligand., (© 2021. Springer Nature Switzerland AG.)

Background: Metabolic syndrome (MetS) is a multifactorial disease, whose main stay of prevention and management is life-style modification which is difficult to attain. Combination of herbs have proven more efficacious in multi-targeted diseases, as compared to individual herbs owing to the "effect enhancing and side-effect neutralizing" properties of herbs, which forms the basis of polyherbal therapies This led us to review literature on the efficacy of herbal combinations in MetS. Methods: Electronic search of literature was conducted by using Cinnahl, Pubmed central, Cochrane and Web of Science, whereas, Google scholar was used as secondary search tool. The key words used were "metabolic syndrome, herbal/poly herbal," metabolic syndrome, clinical trial" and the timings were limited between 2005-2020. Results: After filtering and removing duplications by using PRISMA guidelines, search results were limited to 41 studies, out of which 24 studies were evaluated for combinations used in animal models and 15 in clinical trials related to metabolic syndrome. SPICE and SPIDER models were used to assess the clinical trials, whereas, a checklist and a qualitative and a semi-quantitative questionnaire was formulated to report the findings for animal based studies. Taxonomic classification of Poly herbal combinations used in animal and clinical studies was designed. Conclusion: With this study we have identified the potential polyherbal combinations along with a proposed method to validate animal studies through systematic qualitative and quantitative review. This will help researchers to study various herbal combinations in MetS, in the drug development process and will give a future direction to research on prevention and management of MetS through polyherbal combinations., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2021 Palla, Amin, Fatima, Shafiq, Rehman, Haq and Gilani.)

The present study advocates the combined experimental and computational study of metal-based aminothiazole-derived Schiff base ligands. The structure and electronic properties of ligands have been experimentally studied by spectroscopic methods (UV-Vis, FT-IR, 1 H-NMR and 13 C-NMR), mass spectrometry, elemental analysis and theoretically by density function theory (DFT). Computational calculations employing the B3LYP/6-31 + G(d,p) functional of DFT were executed to explore the optimized geometrical structures of ligands along with geometric parameters, molecular electrostatic potential (MEP) surfaces and frontier molecular orbital (FMO) energies. Global reactivity parameters estimated from FMO energy gaps signified the bioactive nature of ligands. The synthesized ligands were used for chelation with 3 d -transition metals [VO(IV), Cr(III), Fe(II), Co(II), Ni(II), Cu(II) and Zn(II)] in 1 : 2 (metal : ligand) molar ratio. The spectral and magnetic results confirmed the formation of octahedral geometry around all the divalent and trivalent metal centres, whereas the tetravalent vanadyl centres were confirmed to have square-pyramidal geometry. All the as-synthesized compounds were investigated for in vitro antibacterial potential against two Gram-negative ( Salmonella typhimurium and Escherichia coli ) and two Gram-positive ( Bacillus subtilis and Staphylococcus aureus ) bacteria. Antibacterial assay results displayed pronounced activity, and their activity is comparable to that of a standard drug (streptomycin). The antioxidant potential of these compounds was assessed by employing diphenyl picryl hydrazide radical scavenging activity. The results displayed that all the metal chelates have exhibited more bioactivity in contrast with free ligands. The chelation was the main reason for their enhanced bioactivity. These results indicated that the thiazole metal-based compounds could be exploited as antioxidant and antimicrobial candidates., (© 2021 The Authors.)

Materials and Methods: Aqueous-methanolic crude extracts of Flaxseed (Fs.Cr) and Flaxseed oil were tested against 6% acetic acid- (AA-) induced colitis in BALB/c mice. Microscopic damage parameters of the hematoxylin and eosin-stained and periodic acid-Schiff-alcian blue-stained sections of the colon were scored to be assessed. Possible antispasmodic mechanism was studied on isolated rabbit jejunum, while antibacterial activity was assessed in vitro for microbes implicated in IBD., Results: In AA-induced colitis, Flaxseed oil was found to be more effective in reducing mortality and colonic ulcers than Fs.Cr at 500 mg/kg dose. Fs.Cr was more efficacious in increasing mucin content as compared to oil, exhibiting slightly greater anti-inflammatory effect (50% vs 35%) and reducing depth of lesion (55% vs 42.31%, respectively). Antispasmodic activity of Fs.Cr (0.03 and 0.1 mg/ml) was mediated by phosphodiesterase inhibitors (PDEI, possibly PDE-4 subtype) with a resultant increase in cAMP levels. Flaxseed oil PDEI activity was mild (1 and 3 mg/ml). Fs.Cr (0.1 and 0.3 mg/ml) was potent in exhibiting anticholinergic activity, similar to dicyclomine, whereas Flaxseed oil showed anticholinergic effect at 1 and 3 mg/ml. Flaxseed oil (9 and 14  µ g/ml) was bactericidal against enteropathogenic E.coli (EPEC), enterotoxigenic E.coli (ETEC), and enteroaggregative E.coli (EAEC), whereas Fs.Cr exhibited bactericidal effect against EPEC at 100  µ g/ml., Conclusions: Results of this study, taken together with previous studies, suggest that Flaxseed possesses anti-inflammatory, antibacterial, and antispasmodic action through multiple pathways and thus offers promising potential to be developed for IBD., Competing Interests: The authors declare no conflicts of interest., (Copyright © 2020 Amber Hanif Palla et al.)

Nuts hold prime significance throughout the world as they offer multiple health benefits owing to their highly nutritious profile. A number of scientific studies have demonstrated their actions against inflammation, oxidative damage, the aging process, as well as dementia or memory loss. However, only walnuts, followed by almonds, hazelnuts and pistachios, have shown promising results in empirical studies for memory improvements. So, the current review focuses on presenting hypotheses regarding anti-dementia property of nine different nuts: almond, walnut, pistachio, Brazil nut, peanut, pecans, cashew, hazelnut, and chestnut. The nutritious profile of nuts contains essential fats (mostly mono- and poly-unsaturated fatty acids), proteins (source for arginine, lysine and tryptophan), vitamins (riboflavin, folate, and various tocopherols), fibers, minerals (calcium, sodium, magnesium, phosphorus and potassium) and trace elements (copper, zinc, and selenium). Interestingly, the constituents of natural products, nuts being an excellent example, work synergistically and/or in a side-effect neutralizing manner. These latter properties can make nuts an alternate therapy for humankind to fight against memory loss., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

This study elicits the underlying mechanism(s) of Capparis decidua when used for different gut disorders. HPLC chromatogram of C. decidua extract (CD.Cr) and its respective fractions showed a variety of phytochemicals of which, kaempferol being in a high proportion. In mice, CD.Cr at doses of 70 and 150 mg/kg enhanced the wet feces output to 33 and 44% respectively as compared to carbachol (47.6%), while doses of 500 and 700 mg/kg, presented 41 and 70% safety against castor oil-driven diarrhea, respectively. Its flavonoid constituent, kaempferol at doses of (50 and 100 mg/kg) produced 51.7 and 82% safety when compared to nifedipine which provided 95% safety at dose of 40 mg/kg against castor oil-driven diarrhea like loperamide. In isolated jejunum preparations, C. decidua extract and its respective fractions (except pet-ether) produced atropine-sensitive inhibitory effects, whereas kaempferol and nifedipine showed atropine insensitive effects. Against high K + -induced contractions, C. decidua's fractions and kaempferol both exhibited a concentration-related non-specific inhibition while displacing the Ca ++ -CRCs to right-ward with suppression in maximal response like nifedipine. In isolated rat ileal preparations, CD.Cr and respective fractions elicited atropine-sensitive gut excitatory responses. In summary, this article reports C. decidua's laxative effect through cholinergic receptor activation as well as its antidiarrheal effects, where its flavonoid constituent kaempferol produces Ca ++ antagonist like activity, thus justifying C. decidua folk use in constipation and diarrhea.

We have reported the antidyslipidemic, antihypertensive, and Ca ++ channel blocking activities of Viola odorata (VO) and Wrightia tinctoria (WT). This study extends our understanding of their therapeutic potential by exploring the effects on biomarkers of hepatic and vascular dysfunction together with phytochemical standardization and antioxidant potential. Total phenolic compounds, total flavonoids content, and proanthocyanins of the methanolic extracts were identified using HPLC. Antioxidant capacity was measured using the in vitro assays. Two studies of 6-week duration were conducted on a high-fat diet rat model to test the leaves and seed extracts of VO and WT (300 and 600 mg/kg) for their effect on biomarkers for hepatic and vascular dysfunction. The HPLC analysis showed high contents of total phenolic compounds, total flavonoids content, and proanthocyanins along with distinctive phenolic composition. Both extracts exhibited significant antioxidant potential in 1,1-diphenyl-2-picrylhydrazyl, 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid), fluorescence recovery after photobleaching, and total antioxidant capacity (TAC) assays, comparable with synthetic standard antioxidants. The in vivo studies indicated a significant reduction in the high-fat-diet-induced rise in serum uric acid, phosphorus, aspartate aminotransferase, alanine aminotransferase, and gamma-glutamyl transferase. This study indicates the potential of VO and WT to protect from vascular and hepatic damage and an antioxidant effect, thus making these herbs strong candidates for managing cardiometabolic disorders., (© 2019 John Wiley & Sons, Ltd.)

Objective: FTY720, an immunomodulator derived from sphingosine-1-phosphate, has recently demonstrated its immunomodulatory, anti-inflammatory, anti-oxidant, anti-apoptotic and anti-inflammatory properties. Furthermore, FTY720 might be a key pharmacological target for preconditioning. In this preclinical model, we have investigated the effects of FTY720 on myocardium during reperfusion in an experimental model of cardioplegic arrest (CPA) and cardiopulmonary bypass. Methods: 30 Sprague-Dawley rats (300-350 g) were randomized into two groups: Group-A, treated with FTY720 1 mg/kg via intravenous cannulation, and Group-B, as control. After 15 min of treatment, rats underwent CPA for 30 min followed by initiation of extracorporeal life support for 2 h. Support weaning was done, and blood and myocardial tissues were collected for analysis. Hemodynamic parameters, inflammatory mediators, nitro-oxidative stress, neutrophil infiltration, immunoblotting analysis, and immunohistochemical staining were analyzed and compared between groups. Results: FTY720 treatment activated the Akt/Erk1/2 signaling pathways, reduced the level of inflammatory mediators, activated antiapoptotic proteins, and inhibited proapoptotic proteins, leading to reduced nitro-oxidative stress and cardiomyocyte apoptosis. Moreover, significant preservation of high-energy phosphates were observed in the FTY720-treated group. This resulted in improved recovery of left ventricular systolic and diastolic functions. Conclusion: The cardioprotective mechanism in CPA is associated with activation of prosurvival cell signaling pathways that prevents myocardial damage. FTY720 preserves high-energy phosphates attenuates myocardial inflammation and oxidative stress, and improves cardiac function.

Creating optical components that allow light to propagate in only one direction-that is, that allow non-reciprocal propagation or 'isolation' of light-is important for a range of applications. Non-reciprocal propagation of sound can be achieved simply by using mechanical components that spin 1,2 . Spinning also affects de Broglie waves 3 , so a similar idea could be applied in optics. However, the extreme rotation rates that would be required, owing to light travelling much faster than sound, lead to unwanted wobbling. This wobbling makes it difficult to maintain the separation between the spinning devices and the couplers to within tolerance ranges of several nanometres, which is essential for critical coupling 4,5 . Consequently, previous applications of optical 6-17 and optomechanical 10,17-20 isolation have used alternative methods. In hard-drive technology, the magnetic read heads of a hard-disk drive fly aerodynamically above the rapidly rotating disk with nanometre precision, separated by a thin film of air with near-zero drag that acts as a lubrication layer 21 . Inspired by this, here we report the fabrication of photonic couplers (tapered fibres that couple light into the resonators) that similarly fly above spherical resonators with a separation of only a few nanometres. The resonators spin fast enough to split their counter-circulating optical modes, making the fibre coupler transparent from one side while simultaneously opaque from the other-that is, generating irreversible transmission. Our setup provides 99.6 per cent isolation of light in standard telecommunication fibres, of the type used for fibre-based quantum interconnects 22 . Unlike flat geometries, such as between a magnetic head and spinning disk, the saddle-like, convex geometry of the fibre and sphere in our setup makes it relatively easy to bring the two closer together, which could enable surface-science studies at nanometre-scale separations.

The user experience (UX) is an emerging field in user research and design, and the development of UX evaluation methods presents a challenge for both researchers and practitioners. Different UX evaluation methods have been developed to extract accurate UX data. Among UX evaluation methods, the mixed-method approach of triangulation has gained importance. It provides more accurate and precise information about the user while interacting with the product. However, this approach requires skilled UX researchers and developers to integrate multiple devices, synchronize them, analyze the data, and ultimately produce an informed decision. In this paper, a method and system for measuring the overall UX over time using a triangulation method are proposed. The proposed platform incorporates observational and physiological measurements in addition to traditional ones. The platform reduces the subjective bias and validates the user's perceptions, which are measured by different sensors through objectification of the subjective nature of the user in the UX assessment. The platform additionally offers plug-and-play support for different devices and powerful analytics for obtaining insight on the UX in terms of multiple participants., Competing Interests: The authors declare no conflict of interest.

This corrects the article DOI: 10.1038/nature23280.

Parity-time (PT)-symmetry in optics is a condition whereby the real and imaginary parts of the refractive index across a photonic structure are deliberately balanced. This balance can lead to interesting optical phenomena, such as unidirectional invisibility, loss-induced lasing, single-mode lasing from multimode resonators, and non-reciprocal effects in conjunction with nonlinearities. Because PT-symmetry has been thought of as fragile, experimental realisations to date have been usually restricted to on-chip micro-devices. Here, we demonstrate that certain features of PT-symmetry are sufficiently robust to survive the statistical fluctuations associated with a macroscopic optical cavity. We examine the lasing dynamics in optical fibre-based coupled cavities more than a kilometre in length with balanced gain and loss. Although fluctuations can detune the cavity by more than the free spectral range, the behaviour of the lasing threshold and the laser power is that expected from a PT-stable system. Furthermore, we observe a statistical symmetry breaking upon varying the cavity loss.

Non-Hermitian degeneracies, also known as exceptional points, have recently emerged as a new way to engineer the response of open physical systems, that is, those that interact with the environment. They correspond to points in parameter space at which the eigenvalues of the underlying system and the corresponding eigenvectors simultaneously coalesce. In optics, the abrupt nature of the phase transitions that are encountered around exceptional points has been shown to lead to many intriguing phenomena, such as loss-induced transparency, unidirectional invisibility, band merging, topological chirality and laser mode selectivity. Recently, it has been shown that the bifurcation properties of second-order non-Hermitian degeneracies can provide a means of enhancing the sensitivity (frequency shifts) of resonant optical structures to external perturbations. Of particular interest is the use of even higher-order exceptional points (greater than second order), which in principle could further amplify the effect of perturbations, leading to even greater sensitivity. Although a growing number of theoretical studies have been devoted to such higher-order degeneracies, their experimental demonstration in the optical domain has so far remained elusive. Here we report the observation of higher-order exceptional points in a coupled cavity arrangement-specifically, a ternary, parity-time-symmetric photonic laser molecule-with a carefully tailored gain-loss distribution. We study the system in the spectral domain and find that the frequency response associated with this system follows a cube-root dependence on induced perturbations in the refractive index. Our work paves the way for utilizing non-Hermitian degeneracies in fields including photonics, optomechanics, microwaves and atomic physics.

We propose a new scheme for ultrasensitive laser gyroscopes that utilizes the physics of exceptional points. By exploiting the properties of such non-Hermitian degeneracies, we show that the rotation-induced frequency splitting becomes proportional to the square root of the gyration speed (Ω), thus enhancing the sensitivity to low angular rotations by orders of magnitudes. In addition, at its maximum sensitivity limit, the measurable spectral splitting is independent of the radius of the rings involved. This Letter paves the way toward a new class of ultrasensitive miniature ring laser gyroscopes on chip.

We show that a two-level non-Hermitian Hamiltonian with constant off-diagonal exchange elements can be analyzed exactly when the underlying exceptional point is perfectly encircled in the complex plane. The state evolution of this system is explicitly obtained in terms of an ensuing transfer matrix, even for large encirclements, regardless of adiabatic conditions. Our results clearly explain the direction-dependent nature of this process and why in the adiabatic limit its outcome is dominated by a specific eigenstate-irrespective of initial conditions. Moreover, numerical simulations suggest that this mechanism can still persist in the presence of nonlinear effects. We further show that this robust process can be harnessed to realize an optical omnipolarizer: a configuration that generates a desired polarization output regardless of the input polarization state, while from the opposite direction it always produces the counterpart eigenstate.

Fever or Pyrexia means abnormal rise in body temperature above the usual range of normal in response to a variety of infectious, immunological and neoplastic stimuli. To normalize these febrile conditions, several synthetic agents are in clinical practice such as acetaminophen, ibuprofen, and aspirin. However, they are having many side effects which sometimes challenge their applications. The various sources are under investigation worldwide to overcome issues of unwanted effects and to better therapeutic response. In this scenario botanicals such as alkaloids, the most widely distributed and studied plant secondary metabolites, could effectively produce the molecules with better antipyretic effect and safety profile. The current review deals with 21 isolated alkaloids from 14 plants species having some antipyretic effect in preliminary screening/preclinical studies with the possible mechanism and structural edges. Therefore, these alkaloids of plant origin are candidates for further detail studies to ascertain their mechanism(s) and clinical utility or as lead compounds for future drugs., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.)

Objective: Elevated serum uric acid (UA), a biomarker of renal insufficiency, is also an independent prognostic marker for morbidity in coronary artery disease (CAD) and poses serious health risks. This study reports the effect of almond consumption on UA in CAD patients., Study Design: A randomized controlled clinical trial was conducted with three groups: no-intervention (NI), Pakistani almonds (PA) or American almonds (AA). Patients were recruited from the Cardiology Clinics, Aga Khan University Hospital. Two follow-ups were scheduled at week-6 and week-12. 150 patients were randomly divided in three groups (50 per group). NI was not given almonds, whereas the PA and AA were given Pakistani and American almond varieties (10 g/day), respectively; with instruction to soak overnight and eat before breakfast., Results: Almonds supplementation significantly reduced (p < 0.05) serum UA among groups, and over time. At week-6, UA concentrations were -13 to -16 % less in PA and AA; at week-12 the concentrations were -14 to -18 % less, compared to NI. Systolic and diastolic blood pressure and body weights of the participants remained fairly constant among all the groups., Conclusion: Almonds (10 g/day), eaten before breakfast, reduces serum UA in CAD patients. Prevention of hyperuricemia can confer protection from kidney and vascular damage and if extrapolated for general population, dietary almonds can offer grander health benefit. Trial is registered at Australian New Zealand Clinical trial registry as ACTRN12614000036617.

By exploiting the inherent characteristics of dark-state resonators, we experimentally realize a single-frequency integrated microring laser system. This semiconductor laser can remain single-mode, even at high pump power levels, while allowing tunability over a wide spectral range. Our results demonstrate the potential of exceptional points as a versatile tool for mode selection in micro-cavity laser configurations.

The nonlinear dynamics of a balanced parity-time-symmetric optical microring arrangement are analytically investigated. By considering gain and loss saturation effects, the pertinent conservation laws are explicitly obtained in the Stokes domain, thus establishing integrability. Our analysis indicates the existence of two regimes of oscillatory dynamics and frequency locking, both of which are analogous to those expected in linear parity-time-symmetric systems. Unlike other saturable parity-time-symmetric systems considered before, the model studied in this work first operates in the symmetric regime and then enters the broken parity-time phase.

The behavior of a parity-time-symmetric coupled microring system is studied when operating in the vicinity of an exceptional point. Using the abrupt phase transition around this point, stable single-mode lasing is demonstrated in spectrally multimoded microring arrangements.

The excessive production of reactive oxygen species in nervous tissues is considered one of the major risk factors of neurodegenerative diseases. During the last two decades, much attention has been paid to the antioxidant and anti-inflammatory activity of natural products and compounds isolated from natural products which are often characterized by high efficacy and low adverse effects. Berberine is an isoquinoline alkaloid, widely present in different medicinal herbs, especially in the genus Berberis. It is mainly used as antidiarrhoeal, antibacterial, antifungal, and antiprotozoal agent. However, current research has focused on its beneficial role in neurodegenerative diseases, mainly due to its powerful antioxidant effect. The therapeutic potential of Berberine in different neurodegenerative diseases such as Alzheimer, Parkinson and Huntington disease has been brought to evidence by numerous studies. However, a limited number of reviews focus on the beneficial role of Berberine against neurodegeneration. The main objective of this review is to discuss the role of oxidative stress in neurodegeneration and the potential role of antioxidant compounds, in particular Berberine which is analyzed in its chemical structure, source, bioavailability, therapeutic potential, with special attention to its mechanism of action at a molecular level., (Copyright © 2015 Institute of Pharmacology, Polish Academy of Sciences. Published by Elsevier Urban & Partner Sp. z o.o. All rights reserved.)