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The research, presented in this paper, concernes the controllability of a multi-agent network with a directed, unweighted, cooperative, and time-invariant communication topology. The network’s agents follow linear and heterogeneous dynamics, encompassing first-order, second-order, and third-order differential equations over continuous time. Two classes of neighbour-based linear distributed control protocols are considered: the first one utilises average feedback from relative velocities/relative accelerations, and the second one utilises feedback from absolute velocities/absolute accelerations. Under both protocols, the network’s agents achieve consensus in their states asymptotically. We observe that both of the considered dynamical rules exploit the random-walk normalised Laplacian matrix of the network’s graph. By categorising the agents of the network into leaders and followers, with leaders serving as exogenous control inputs, we analyse the controllability of followers within their state space through the influence of leaders. Specifically, matrix-rank conditions are established to evaluate the leader–follower controllability of the network under both control protocols. These matrix-rank conditions are further refined in terms of the system matrices’ eigenvalues and eigenvectors. The inference diagrams presented in this work provide deeper insights into how leader–follower interactions impact the network controllability. The efficacy of the theoretical findings is validated through numerical examples.

The biogenesis of zinc oxide nanoparticles (ZnO NPs) via the ethyl acetate extract of heneicosane is described in this paper. The absorbing peak of the ZnO NPs was 379 nm, which correlated to the surface plasmon resonance of ZnO NPs. The synthesized ZnO NPs were spherical and had a particle size of less than 25 nm, according to field emission scanning electron microscopy (FE-SEM) and transmission electron microscopy studies. The existence of zinc and oxygen atoms was detected in the energy dispersive X-ray analysis spectrum. The use of atomic force microscopy revealed that the NPs are equally dispersed over the surface. The binding characteristics of biomolecules essential for capping and anchoring the nanoparticles were revealed using Fourier transform infrared spectroscopy. All of the microbial species examined were strongly inhibited by the synthesized ZnO NPs. MTT and NRU studies were used to assess the cytotoxicity of human lung cancer cell lines with IC50values of 83.2 and 36.7 µg/mL, respectively. The findings of this investigation suggested that the synthesized ZnO NPs may be exploited as vital biological agents.

Chemical properties of the continental outflow to the northern Indian Ocean are investigated using shipborne measurements carried out as a part of the Integrated Campaign for Aerosols, gases and Radiation Budget (ICARB-2018) experiment during winter 2018. The organic carbon (OC) and elemental carbon (EC) showed high values (OC = 4.8 ± 2.1 μg m−3and EC = 2.0 ± 0.6 μg m−3) over the northern Indian Ocean and relatively lower values (OC = 1.20 ± 0.50 μg m−3and EC = 0.82 ± 0.53 μg m−3) over the equatorial Indian Ocean. The relative contribution of organic matter (OM) to the sub-micron mass loading also decreased from southeastern Arabian Sea (40%) to the equatorial Indian Ocean (23%). The short-term increase in OC, the OC/EC ratio, OM and the OM/sulfate ratio during ultrafine particle bursts over the remote equatorial Indian Ocean indicate the possibility of prominent sources of marine organic compounds. In the southeastern Arabian Sea, the mass concentration of all aerosol species showed a decreasing trend towards the open ocean, where the magnitude of this latitudinal decrease was relatively higher for OC and OM compared to EC and sulfate. The latitudinal variation in the OM/sulfate ratio showed a reduction from 1.20 ± 0.11 to 0.47 ± 0.15, which is further supported by the similar latitudinal decrease in the OC/EC ratio. These observations indicate the possible loss of organic aerosols, which might be due to ageing during long-range transport. The synthesis of earlier measurements over South Asia and surrounding oceanic regions also shows a relative decrease in the organic mass concentration, which changes the organics-rich nature of the South Asian aerosol system during transport.

Current findings approach alternative fertilizers and benign insecticides, notably employing synthesized nanoparticles, which have been sparked by current intense agricultural methods to increase the yield of food crops. Nanoparticles have the capacity to boost the productivity and growth of several plants, including Solanum melongena(Brinjal). The goal of this research is to look into the effects of silver nanostructures on the brinjal plant: its development, biochemical characteristics, and profit; both quantitative and qualitative analysis. Silver nanoparticles were fabricated by vegetable waste extract and confirmed by various characterizations such as UV visible spectrum, XRD, FT-IR, and FE-SEM with EDX. Foliar spray of silver nanoparticles at various doses (5, 10, 20, 50, 100, and 200 mg/L) enhanced the proliferating performance of the brinjal plant (e.g., shoot height, leaves/plant, and shoot biomass- dry) and continued to increase some chemical aspects such as biochemical components (chlorophyll a, chlorophyll b, total chlorophyll, total protein, and lipids) contents, thereby increasing yield quantity. The most successful therapy was 10 mg/L, which provided the greatest increases in the parameters tested. Thus this research proves to constructively impact agricultural productivity in terms of alternative therapies and practices in modern agriculture.

This work studies the controllability property of consensus problem of multi-agent networks in leader–follower framework over the random-walk normalised Laplacian dynamics on a continuous time-scale. The interconnection topology is time-invariant. Graphical interpretations are provided to gain more insight on the interactions between the agents of the network, which also helps in designing the communication protocols. Using the tools of algebraic graph theory and spectral analysis, we propose several necessary and sufficient controllability conditions for the dynamics of followers’ states through the selected leaders. The formula to determine the minimum number of leaders which ensures the controllability of the network (in leader–follower framework) is presented, and is used to find such controlling leaders in some standard networks. It is confirmed that the choice of selecting the minimum number of controlling leaders in the network depends not only on the interconnection topology graph, but also on the underlying dynamics of the network. Furthermore, it is confirmed that the least possible number of controlling leaders which control the dynamics of rest of the agents (the followers) in the network is greater or equals to the least possible number of external agents which control the dynamics of all agents in the network.

The key intention of this research article is to design and validate a single-phase buck–boost inverter which can be utilized to modify DC power from solar panel to AC power without the need of a DC-DC converter. The proposed topology is designed to perform Maximum Power Point Tracking (MPPT) directly and the output from the inverter can be used for standalone load or can be integrated with grid. In this paper, a Global Maximum Power Point Tracking (GMPPT) is executed to gain maximum power under the Partial Shading Conditions (PSC) of solar panel. GMPPT is tracked instantaneously using Grey Wolf Optimization (GWO) technique. The proposed work is successfully carried out using MATLAB software and a prototype model is developed to validate the simulation results.

Atmospheric aerosols partly compensate for the warming due to greenhouse gases by perturbing the radiation balance of the Earth–Atmosphere system. In this study, the impacts of aerosols on surface temperature are examined over the Indo-Gangetic Plain (IGP) and Himalayan Tibetan Plateau (HTP), where diverse aerosol and climatic conditions prevail. Both regions have significant impacts on the regional climate and hydrological cycles in South Asia. The IGP experiences high aerosol loading throughout the year and is expected to affect surface temperature significantly. In contrast, the HTP exhibits relatively pristine or lower aerosol loading, whose effects on surface temperature are highly uncertain due to snow albedo feedback. Climate model simulations are used to decompose the surface temperature changes due to aerosol forcing to its radiative and non-radiative components over the IGP and HTP. The shortwave cooling due to aerosols is mostly compensated by the decrease in sensible heat over the IGP. On the other hand, HTP experiences surface cooling due to the direct effects and surface warming due to aerosol-induced snow-darkening effects (deposition of absorbing aerosols on snow). The net effect of aerosols on shortwave radiation is further redistributed into non-radiative heat fluxes. This study provides a better understanding of aerosol-induced surface temperature change and its partitioning into radiative and non-radiative components.

This study focuses on optimizing process parameters for pyramid solar still using Multi-Criteria Decision-Making Grey Relational Analysis (MCDM-GRA) and bio-inspired metaheuristic Artificial Bee Colony (ABC) algorithm. The objective is to enhance the performance of the pyramid solar still (PSS) performance integrated with a peripheral solar water heater under different operational parameters, including saline water flow rate, temperature, and solar intensity. Experiments are designed using Taguchi's L9(33) orthogonal array (OA), and the outputs are optimized with MCDM-GRA. The optimum conditions for maximized productivity and system efficiency are a solar intensity of 1000 W/m2, a saline water mass of 3 kg, and a saline water temperature of 40 °C. With these settings, the system achieves an efficiency of 65.33 % and produces 1.96 kg of potable water. The ABC Algorithm, on the other hand, suggests that the optimal conditions for achieving maximum productivity and system efficiency involve a solar intensity of 1000 W/m2, a mass of 3 kg for the saline water, and a water inlet temperature of 30 °C. In this scenario, the system produced 1.92 kg of potable water with an efficiency rate of 64 %. Analysis of variance (ANOVA) shows that solar intensity contributes significantly towards productivity by 81.72 % with an error of 3.82 % and regression coefficient of 96.18 %. Regression models are developed from the results obtained and fed to ABC for further optimization, yielding results similar to MCDM-GRA.

Graphical abstract:

Generally, the herpes virus is categorized into HSV-1 and HSV-2, with HSV-1 being transmitted through oral contacts. In contrast, HSV-2 is transmitted during sexual intercourse; hence known as genital herpes. In the infected individual, the majority of HSV infections are asymptomatic, although herpes can cause painful blisters or ulcers. On the other hand, HSV-2 infection increases the possibility of both transmission and contraction of HIV. In order to eradicate these viral infection complications and avoid the possibility of contracting HIV, few drugs have been prescribed for decades when infected with this viral infection. However, the prescribed drugs are not effective in eradicating this virus from infected individuals, which means few virus particles are latent after treatment with these drugs. Therefore, to investigate the novel anti-herpes potential of phytochemicals, the Maestro V13.3 was run with LigPrep, Grid Generation, SiteMap, Glide XP Docking, Pharmachophores and MM-GBSA. Ultimately, the docking result showed that all examined phytocomponents except ellagic acid had good docking values of − 8.321 (epicatechin), − 8.001 (rac 8-prenylnaringenin), − 7.531 (apigenin) and − 7.252 (−D-(+)-catechin) exhibited. In this in-silico assessment, we confirmed that the phytochemicals had more potential scores in docking scores, binding affinity, and MM-GBSA scores compared to the corresponding anti-herpes drugs. Apart from the molecular docking and MM-GBSA values, the phytochemicals were found to have good pharmacological potentials through pharmacophore and pharmacokinetic assessments. Moreover, we believe that compounds such as epicatechin, Rac 8-prenylnaringenin, apigenin and -D-(+)-catechin would reveal possible therapeutic effects when tested in-vitro and in-vivo trials. Finally, the present research suggests that although these molecules have such therapeutic potential, a detailed toxicological study of these molecules should be performed in a dose-dependent manner prior to clinical trials.

Dengue fever is a tropical disease spread worldwide, transmitted by the mosquito Aedes aegypti. It affects 100 million people worldwide every year and half a million cases of dengue hemorrhagic fever are registered. At present, it poses sever health burden as combined infections of COVID-19. Currently, as a combined infection with COVID-19, it is becoming a serious health burden. To identify the active molecule, Maestro V12.7 was used with different tools including LigPrep, Grid Generation, SiteMap, Glide XP Docking, Pharmachophores and MM-GBSA. The UNRESS tool was also used to assess the protein stability with this dengue protein. The docking result showed that all examined phytocomponents except berberine and -(+)-l-alliin had good docking scores of -8.577 (azadirachtin), -8.112 (curcumin), -7.348 (apigenin) and -6.028 (andrographolide). However, berberine and -(+)-l-alliin possessed good hydrogen-bonding interactions with RdRp. In addition, molecular dynamic simulations demonstrate that the complex of azadirachtin and dengue protein has a solid understanding of the precise interactions. As per the research results, the present research suggests that this is the first statement of azadirachtin against NS5 RNA-dependent RNA polymerase domain (RdRp), despite extensive research on this molecule in previous investigations. Furthermore, we anticipate that molecules such as curcumin, apigenin, and andrographolide would show beneficial effects while in vitro and in vivo studies are conducted on virally related objects. Since we performed ADMET and pharmacokinetic properties in this research, we feel that the phytochemicals of the screened anti-dengue molecules may not need to be evaluated for toxicological effects.

Synthetic aperture RADAR (SAR) images play a vital role in remote sensing applications and thus it insists the requirement of quality enhancement as it gets affected with speckle noise. It is a kind of noise that gets multiplied with pixel intensities due to interference of backscattering signal. In this paper, computational intelligence-based approach is proposed to remove speckle noise by preserving edges and texture information. In particular, the proposed system uses type-II neuro-fuzzy approach using pixel neighbourhood topologies. The performance efficiency of the proposed system is proved by comparing its results with existing methods.

This article proposes various sufficient controllability criteria for a class of networked higher dimensional systems under the influence of impulses exhibited by their state functions. The conditions obtained are characterised in terms of impulse matrices, inner coupling matrix, network topology and the system matrices. It is demonstrated that Kalman’s rank condition and Popov–Belevitch–Hautus (PBH)-rank condition are just sufficient conditions for the controllability of these systems, but not necessary unlike as that of the networked systems without impulses. Various numerical examples are provided to validate the theoretical results. Further, the control function and controlled trajectory are plotted for the systems considered, that helps to estimate the cost of controller.

Abstract: This study assessed the drought characteristics in various districts of Assam using a standardized precipitation index (SPI). Assam has been traditionally affected by floods; however, in the last few decades, droughts have occurred due to erratic rainfall patterns. In this study, gridded rainfall data provided by India Meteorological Department for 70 years (1951–2020) was used. The SPI was calculated at a 3-month time scale (SPI03) using accumulated rainfall of a 3-month sliding window to reflect seasonal or, to some extent, agricultural drought. In Assam, the percentage of drought in August and September that represented monsoonal drought was about 15% during the course of 70 years. Additionally, Assam’s overall percentage of drought was at 14.5%, indicating that dryness will occur throughout the year regardless of the season. The most hit district in terms of the number of times was Bishwanath Chariali, and the least affected was Karbi Anglong. Furthermore, the Sivasagar district was found to be experiencing the highest number of droughts in the most intense category. The average drought in Assam lasted for roughly 5.2 months. Dhubri district, which had the lowest inter-arrival time (IAT) of drought, experienced drought spells more frequently. It is concluded that drought mitigation planning should be implemented in areas with a higher frequency of droughts, longer drought spells, and shorter IATs. The findings of this study will aid the efforts being made by various departments in proper planning, action, and management of multiple entities with regard to the state’s drought. Research highlights:

3-month SPI can be very effective in detecting agricultural drought.

The 3-month SPI for August and September month can be used to monitor drought conditions for Kharif crops.

The average inter-arrival time of drought can be used to indicate how frequently a drought spell resurfaced.

Aims:To assess the safety and feasibility of erythropoietin (EPO) in asphyxiated neonates undergoing therapeutic hypothermia (TH).Subjects and methods:This study enrolled 60 neonates with HIE undergoing TH. 30 neonates were divided into EPO with TH group, where neonates received EPO (dose), at a dose rate of 1000 IU/kg/48 hours, for four doses and the remaining 30 neonates undergoing TH were into control group. Magnetic resonance imaging brain was undertaken between 10 and 14 days of life in surviving neonates. The Bayley Scales of Infant (BSI) Development IV was performed at regular intervals up to the age of 12 months.Results:Amplitude-integrated electroencephalogram (aEEG) showed burst suppression (19% vs. 11%), low voltage (10% vs. 4%), and flat trace (7% vs. 3%) in control group in comparison with EPO concurrent with TH group which was statistically significant. Brain magnetic-resonance imaging (MRI) done at 12 days (±2 days) showed significant brain injury patterns such as severe brain injury (4% vs. 9% P = .05) and regional specific HIE (7% vs. 13%, P = .03) in control group of only TH neonates. At 12 months, neurodevelopment outcomes in EPO with TH group neonates showed a favorable outcome.Conclusion:rhEPO concurrent with TH in HIE neonates resulted in significantly less severe brain injuries in MRI brain in HIE neonates. aEEG changes were less statistically significant in EPO with TH group with favorable neurodevelopmental outcomes at 12 months of age.

Currently, the fibers made of synthetic materials are replaced by the natural fibers in composites, due to their environmental impact. So, this paper introduces a new natural fiber, the Caryota fiber, which is developed from the fishtail palm. In the present investigation, chopped randomly-oriented Caryota fiber is reinforced with the polyester resin to prepare a composite laminate. The compression molding machine is utilized to manufacture these composites. Further, the mechanical characteristics are evaluated by carrying out various tests such as tensile, impact, shear etc. In addition, the Scanning Electron Microscope (SEM) is used for observing interfacial properties such as cracks, voids, fiber pull out, etc. in the fractured surface. The analysis of the results indicates that, 40% of fiber content performs better than the other weight fractions. The research further suggests that, the Caryota fiber properties produce better results than the other natural fibers in the literature. Hence, this composite is utilized as a substitute material in the automobile and related industries.

AbstractHuman telomerase referred as ‘terminal transferase’ is a nucleoprotein enzyme which inhibits the disintegration of telomere length and act as a drug target for the anticancer therapy. The tandem repeating structure of telomere sequence forms the guanine-rich quadruplex structures that stabilize stacked tetrads. In our present work, we have investigated the interaction of quercetin with DNA tetrads using DFT. Geometrical analysis revealed that the influence of quercetin drug induces the structural changes into the DNA tetrads. Among DNA tetrads, the quercetin stacked with GCGC tetrad has the highest interaction energy of −88.08 kcal/mol. The binding mode and the structural stability are verified by the absorption spectroscopy method. The longer wavelength was found at 380 nm and it exhibits bathochromic shift. The findings help us to understand the binding nature of quercetin drug with DNA tetrads and it also inhibits the telomerase activity. Further, the quercetin drug interacted with G-quadruplex DNA by using molecular dynamics (MD) simulation studies for 100 ns simulation at different temperatures and different pH levels (T = 298 K, 320 K and pH = 7.4, 5.4). The structural stability of the quercetin with G-quadruplex structure is confirmed by RMSD. For the acidic condition (pH = 5.4), the binding affinity is higher toward G-quadruplex DNA, this result resembles that the quercetin drug is well interacted with G-quadruplex DNA at acidic condition (pH = 7.4) than the neutral condition. The obtained results show that quercetin drug stabilizes the G-quadruplex DNA, which regulates telomerase enzyme and it potentially acts as a novel anti-cancer agent.Communicated by Ramaswamy H. Sarma

In recent years, image processing has played a vital role in major research areas. In this article, a new approach using a fuzzy inference system is proposed for speckle reduction in SAR images. In general, SAR images are predominantly used to monitor coastal regions to detect oil spills, ship wake, sea shores and climate changes. In this article, a gamma distribution model is used in a fuzzy inference system to remove speckle noise from SAR images. The performance of the proposed model is tested using fuzzy inference systems, such as mamdani and sugeno. The experimental results proved the efficiency of the proposed system through objective metrics.

AbstractHere, a theoretical and comprehensive study of the structural features and interaction properties of viral protein 40 is being briefed out to understand the mechanism of Ebola virus (EV) with structural and orbital analysis. In general, viral protein 40 is the key protein for the oligomerization, the N-terminal loop region in the viral protein 40 and it is essential for the viral replication in Ebola. The electronic structures of native N-terminal loop (His124-Asn134) and metalized (Mn+=Ag+and Cu2+) complexes are optimized at the M06-2X/LANL2DZ level of theory. Among Mn+-interacted N-loop complexes, Cu2+-interacted N-terminal loop complex has the highest interaction energy of –973.519 kcal/mol and also it has the stabilization energy in the range of 9.92 kcal/mol. The cation-π interactions between His124, Pro131 and Arg134 residues are the important factor, which enhances the interaction energy of viral protein 40. Due to the chelation behavior of metal ions, the backbone and the side chains of N-terminal loop regions are deviated from the planarity that results in the formation of classical hydrogen bonds between N-terminal loop regions. Molecular dynamics simulation studies also revealed that the structural transformations of Nloop into a stable α-helix and β-sheet folded conformations due to the interaction of Ag+and Cu2+ions in the N-terminal loop region. The hydrogen bond formation and hydrophobic interactions are responsible for the stability and structural changes in N-terminal loop region. Therefore, it is clear that interaction of metal ion with viral protein-40 reduces the replication of the disease by inducing the secondary structural changes.Communicated by Ramaswamy H. Sarma

Coronary artery imaging is one of the most commonly used diagnostic methods. We aimed to investigate whether there is a correlation between left main coronary artery (LMCA), left anterior descending artery (LAD) and left circumflex artery (LCx) artery dimensions in normal cases and a possibility to express the coronary dimensions by multiple linear equations.

Wintertime fog and severe aerosol loading in the boundary layer over South Asia, especially Indo Gangetic Plain (IGP), causes disruptions in the day‐to‐day life of millions of people living in the region, and these heavy pollution episodes result in relentless effects on human health. Weather Research Forecasting model coupled with aerosol chemistry is used to investigate the radiative effects and feedbacks of aerosols on the evolution and structure of the planetary boundary layer over the region. In general, aerosols lead to cooling at the surface, which decreases the nonradiative fluxes (latent and sensible heat fluxes), weakens the turbulent diffusion, and inhibits/delays the growth of convective boundary layer. The impact was maximum over IGP where aerosol‐induced solar dimming (60–80 W/m2) led to a cooling of −0.6 to −2 ° C at the surface, which decreases the noontime boundary layer height by ∼200 m. This effect overwhelms the diabatic heating due to absorbing aerosols in the atmosphere. The significant decrease in sensible (∼11–23 W/m2) and latent heat flux (5–14 W/m2) was observed over IGP and western India. Aerosol boundary layer interaction increases the aerosol loading near the surface (PM2.5) by 3 to 30 μg/m3, which further deteriorate the air quality and visibility over the region. The aerosol forcing increases the relative humidity in the lower boundary layer and amplifies the aerosol forcing. The fog events over the Indian regions identified using INSAT‐3D observations coincide with the regions where aerosol‐boundary layer interactions are very significant. The aerosol‐boundary layer interaction has significance in forecasting fog events and planning mitigation strategies for improving the air quality over the region. Aerosol‐boundary layer interaction is one of the major forcing mechanism affecting air quality over South Asia during winterAerosol forcing decreases the boundary layer height, heat fluxes, and surface temperature significantlyAerosol‐boundary layer interaction leads to the accumulation of pollutants and thus favors fog events

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AbstractHydroxyapatite is an important biomaterial and main mineral component found in bones for potential clinical applications. Moringa oleifera,a common plant in which all parts are edible and rich in iron content. This study reported the chemically synthesized Hydroxyapatite and green synthesis of Hydroxyapatite nanorods using the aqueous flower extract of Moringa oleiferaby microwave assisted method. The synthesized Moringa oleiferaflower extract Hydroxyapatite nanorods were characterized by UV–Vis spectroscopy (UV–vis), Fourier Transform Infra Red spectroscopy (FTIR), X-Ray Diffraction analysis (XRD), Transmission Electron Microscopy (TEM), Photo Luminescence spectroscopy (PL), Thermo Gravimetric analysis (TGA) and Energy Dispersive X-ray analysis (EDX). In addition, the antimicrobial activity of these nanorods was assessed. Moringa oleiferaflower extract Hydroxyapatite nanorods were crystalline in nature, rod like structure with a mean particle size of 41 nm. The antibacterial activity of Moringa oleiferaflower extract capped Hydroxyapatite nanorods was greater against Gram positive bacteria than Gram negative bacteria. Furthermore, Moringa oleiferaextract capped Hydroxyapatite nanorods showed a very good antifungal activity against three common pathogenic fungi including; Candida albicans, Aspergillus fumigatusand Aspergillus niger.

This work investigates controllability issues under the leader–follower framework of consensus problem on multi-agent networks where its agents exhibit the heterogeneous dynamics involving first-, second-, and third-order integrator agents on a continuous time-scale. The communication topology is directed, time-invariant, and the reliability of all interactions are unity. We employ two kinds of consensus protocols that are linear and distributed. The necessary and sufficient criteria for the controllability of followers’ dynamics through the selected leaders are obtained in terms of matrix-rank conditions. We also obtain some necessary conditions of controllability involving eigenvectors of system matrices. It is verified that, if either of the first-, second-, or third-order integrator agents are absent, then the controllability of the network becomes equivalent to the controllability of the communication topology just like those of the networks with homogeneous dynamic agents. Obtained results are verified with illustrative examples.

•Molecular docking of the drug molecule can provide vital information about the drug-receptor binding.•5-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl] pentofuranosyl-(1-3) pentopyranosyl-(1-4) pentose has the better binding affinity to 4-aminobutyrate-aminotransferase.•This study will be helpful for new herbal drug discovery to the pharmaceutical sector.

The theoretical studies on DNA with the anticancer drug 6-Mercaptopurine (6-MP) are investigated using theoretical methods to shed light on drug designing. Among the DNA base pairs considered, 6-MP is stacked with GC with the highest interaction energy of –46.19 kcal/mol. Structural parameters revealed that structure of the DNA base pairs is deviated from the planarity of the equilibrium position due to the formation of hydrogen bonds and stacking interactions with 6-MP. These deviations are verified through the systematic comparison between X–H bond contraction and elongation and the associated blue shift and red shift values by both NBO analysis and vibrational analysis. Bent’s rule is verified for the C–H bond contraction in the 6-MP interacted base pairs. The AIM results disclose that the higher values of electron density (ρ) and Laplacian of electron density (∇2ρ) indicate the increased overlap between the orbitals that represent the strong interaction and positive values of the total electron density show the closed-shell interaction. The relative sensitivity of the chemical shift values for the DNA base pairs with 6-MP is investigated to confirm the hydrogen bond strength. Molecular dynamics simulation studies of G-quadruplex DNA d(TGGGGT)4with 6-MP revealed that the incorporation of 6-MP appears to cause local distortions and destabilize the G-quadruplex DNA.

Gynaecological disorder is one of the most severe conditions under reproductive health. So we investigate and collect information from traditional practitioners on the use of medicinal plants for treatment of Gynaecological disorder in Vedaranyam taluk, Nagappattinam district of South India. The field study was carried out for a period of January 2014–January 2015 in Vedaranyam taluk, Nagappattinam district of South India. This is the first traditional medicine study in which statistical calculations about plants are done by RFC, CI, UV and ICF in the study area. The ethnomedicinal information was collected through interviews, informal meetings, open and group discussions and overt observations with semi-structured questionnaires among traditional practitioners. A total of 66 species of plants distributed in 62 genera belonging to 44 families were identified as commonly used ethno medicinal plants by traditional practitioners in Vedaranyam taluk for the treatment of 36 ailments based on the reproductive systems treated. Leaves were the most frequently used plant parts and most of the medicines were prepared in the form of paste and administrated orally. We know the most important species according to their use value such as Moringa oleifera, Smailax zeylanicaand Achyranthes asperawere recorded. The present study, we have highlighted some claims which are high use in the study area. Further pharmacological studies of these plants may provide some important drugs for the treatment of common gynaecological disorders.

Computational studies on the interaction of novel inhibitor compounds with the Cathepsin K protease have been performed to study the inhibition properties of the inhibitor compounds. The quantum chemical calculations have been performed to analyze the molecular geometries, structural stability, reactivity, nature of interaction, and the charge transfer properties using B3LYP level of theory by implementing 6-311g(d,p) basis set. The calculated C–S and N–H…N bond lengths of the inhibitor-triad complexes are found to agree well with the previous literature results. The chemical reactivity of the inhibitors and catalytic triad are analyzed through frontier molecular orbital analysis and found that the inhibitors are subjected to nucleophilic attack by the catalytic triad. The nature of inhibition of the inhibitor compounds is examined using the quantum theory of Atoms in Molecules analysis and found to be partially covalent. The NBO stabilization energy for the Cys – inhibitor are found to be most stable than the other interactions. The molecular dynamic simulations were performed to study the influence of dynamic of the active site on the QM results. The many body decomposition interaction energy calculated for the final results of MD simulation reveals that the dynamic of the active site induces significant changes in the interaction energy and occupancy of H-bonds plays a major role in the stabilizing the active site inhibitor interactions. The present study reveals that the inhibitor compounds can inhibit the proteolytic activity of the proteases on binding with the catalytic active site.

WSNs (Wireless Sensor Networks) are becoming more and more capable with each passing day. Widespread usage of WSNs is helping mitigate many dangers. Protecting these networks from risks need proper security measures. This paper offered a security strategy that makes use of IEKC (Improved Elliptic Key Cryptography). Data encryption and decryption are accomplished via IKEC. A major feature of this technique is that node's source codes maintain Private Keys which protect other keys in non-volatile memories. The suggested technique prevents replay, DoS and Sybil attacks. In this node, cluster chiefs are chosen using CSO (Chicken Swarm Optimization) and nodes are organised according to network size. According to the findings of the simulation, this security mechanism effectively counters different attacks with fewer resources, and it also significantly strengthens the network's resistance to node capture. Results from experiments show that the suggested model is effective regarding PDR (packet delivery ratio), end-to-end latency, throughputs, and energy consumptions.

Chlorinated very short-lived substances (VSLSs), which are not controlled by the Montreal Protocol, are of current concern with regard to recovery of stratospheric ozone. Further study is needed on the temperature dependences of chlorinated VSLSs relevant to atmospheric conditions. Here, the kinetics of chlorinated VSLSs, such as chloroform (CHCl3), dichloromethane (CH2Cl2), dichloroethane (CH2ClCH2Cl), and trichloroethene (C2HCl3) reacting with chlorine atoms, were investigated between 180 and 400 K, expanding the range of temperatures relative to previous studies. RRKM/Master Equation and Canonical Variational Transition State Theory were utilized to calculate the rate coefficients using the MultiWell suite of programs. CCSD(T), QCISD(T), and M062X with aug-cc-pV(T+d)Z levels of theory were used to calculate the kinetic parameters. Arrhenius equations obtained from fits to the calculated rate coefficients are k1= (2.66 ± 0.7) × 10–12exp [(−927 ± 131)/T] cm3molecule–1s–1, k2= (8.99 ± 0.3) × 10–12exp [(−957 ± 19)/T] cm3molecule–1s–1, k3= (1.51 ± 0.16) × 10–11exp [(−714 ± 54)/T] cm3molecule–1s–1, and k4= (9.17 ± 1.8) × 10–12exp [(612 ± 101)/T] cm3molecule–1s–1for the reactions of CHCl3, CH2Cl2, CH2ClCH2Cl, and C2HCl3with Cl atoms, respectively. The rate coefficients for the reactions of chlorinated VSLSs with Cl atoms from this study are compared with the most recent recommended values from the NASA/JPL and IUPAC evaluations and with literature values. The reactivity trends of the reactions are discussed.

Background:Surveillance of antimicrobial resistance (AMR) is of great importance. Pseudomonas aeruginosaand Acinetobacter baumanniiare important pathogens and emergence of resistance in these have increased the morbidity and mortality rates. This surveillance study was initiated by the Government of India - Indian Council of Medical Research. The aim of this study is to determine the antimicrobial susceptibility profile and to characterise the enzyme mediated antimicrobial resistance such as extended spectrum beta-lactamases (ESBLs) and carbapenemases among multidrug-resistant (MDR) P. aeruginosaand A. baumannii. Materials and Methods:A multi-centric study was conducted from January 2014 to December 2015 with a total number of 240 MDR P. aeruginosaand 312 MDR A. baumanniiisolated from blood, cerebrospinal fluid, respiratory, pus, urine and intra-abdominal infections. Kirby–Bauer disc diffusion was done to determine the antimicrobial susceptibility profile. Further, MDR isolates were characterised by multiplex polymerase chain reaction to determine the resistance genes for ESBLs and carbapenemases. Results:Among the ESBLs, blaVEB(23%), blaTEM(5%) and blaSHV(0.4%) in P. aeruginosaand blaPER(54%), blaTEM(16%) and blaSHV(1%) in A. baumanniiwere the most prevalent. Likewise, blaVIM(37%), blaNDM(14%), blaGES(8%) and blaIMP(2%) in P. aeruginosaand blaOXA-23like (98%), blaOXA-58like (2%), blaNDM(22%) and blaVIM(3%) in A. baumanniiwere found to be the most prevalent carbapenemases. blaOXA-51like gene, intrinsic to A. baumanniiwas present in all the isolates tested. Conclusion:The data shown highlight the wide difference in the molecular mechanisms of AMR profile between P. aeruginosaand A. baumannii. In P. aeruginosa, plasmid-mediated mechanisms are much lesser than the chromosomal mediated mechanisms. In A. baumannii, class D oxacillinases are more common than other mechanisms. Continuous surveillance to monitor the trends in AMR among MDR pathogens is important for implementation of infection control and to guide appropriate empirical antimicrobial therapy.