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The synthetic protocol of our targeted thiadiazolyl-triazole hybrids is initiated by production of the precursor thiadiazolyl-triazole compound 4 by heterocyclizing 2-((1,3,4-thiadiazol-2-yl)amino)-2-oxo- N -phenylacetohydrazonoyl cyanide (3) with hydrazine hydrate. The precursor 4 was utilized for the preparation of the thiazolidinylidene thiadiazolyl-triazole analogues 6 and 7 through chloroacetylation followed by cyclization with ammonium thiocyanate. The DFT quantum chemical calculations were utilized in the determination of the frontier molecular orbitals energies and Fukui's indices. The data showed that they have a low HOMO-LUMO energy gap ranging from 1.95 to 3.13 eV, for 7c and 5 , respectively. The newly synthesized thiadiazole-triazole analogues were screened for antioxidant activity using the DPPH technique. In comparison to Vitamin C and BHT (Butylated hydroxytoluene) as controls, the analogues 5 and 7a-c demonstrated the highest inhibitions through IC 50 values ranging from 22.63 to 31.71 µg/mL. Moreover, the molecular docking study of the produced thiadiazolyl-triazole analogues employ protein (PDB ID: 1HD2). The docking results were agreeable and established with the findings of the antioxidant examination. [ABSTRACT FROM AUTHOR]

• Synthesis of new functionalized dithienyl ketones linked thiazole and/or pyridine. • The DFT study was conducted to determine the HOMO-LUMO energies and Fukui's indices. • The local relative electrophilicity and nucleophilicity descriptors were calculated. • Antioxidant activity of the synthesized dithienyl ketone derivatives was explored. • The computational docking processes were examined toward (PDB Code: 2AS1). Different novel derivatives of 5-(5-bromothiophen-2-oyl)-2-(phenylamino)thiophen-3-yl) ethylidene-hydrazinylthiazole and 2-(5-bromothiophen-2-oyl)thieno[2,3-b]pyridine were prepared by utilizing the synthesized (5-bromothien-2-yl) (4-acetyl-3-methyl-5-phenylaminothien-2-yl) ketone (3) as a precursor. The electronic and chemical reactivity of the derivatives toward nucleophilic, electrophilic, and radical attacks were evaluated based on quantum chemical calculations; the highest occupied molecular orbital (HOMO)-lowest occupied molecular orbital (LUMO) energies and Fukui indices were determined using the density functional theory (DFT) at Becke, 3-parameter, Lee–Yang–Parr (B3LYP) level. Compound 6 possessed the lowest HOMO energy value (E H), LUMO energy value (E L), and energy gap (ΔE H-L). Significant inhibition percentage was observed while evaluating the antioxidant activities of the synthesized di-2-thienyl ketones 3–8 using vitamin C as a reference drug. The highest antioxidant activity with an IC 50 value of 39.85 and 34.37 µM was observed for the di-2-thienyl ketones 5 and 6 incorporating thiazole ring. Meanwhile, the rest of the di-2-thienyl ketone derivatives displayed reasonable IC 50 values from 51.60 to 68.88 µM. This experimental data was supported by molecular docking analysis of the interactions between di-2-thienyl ketone compounds and cytochrome c peroxidase (PDB Code: 2AS1) applied through Molecular Operating Environment (MOE) v10.2015.10. [Display omitted] [ABSTRACT FROM AUTHOR]

• A series of indole linked azole ring at position-2 was synthesized under microwaves irradiation. • The structures and mechanistic pathways were discussed. • The antimicrobial activity of selected derivatives showed moderate to good activity against some strains of bacteria and fungi. • Indole-linked-pyrazole derivative 20 showed superior antifungal activity against Aspergillus fumigatus. • Molecular docking study for the affinities of the new derivatives to binding site of three SARS-CoV-2 enzymes indicated that all compounds have excellent energy level. In short reaction time with excellent yield, we designed and synthesized a series of indole linked azole ring at position-2 as thiazole and pyrazole moieties under microwaves irradiation. The structures and mechanistic pathways were discussed in this context using all available spectroscopic techniques. On the other hand, in some cases, the spectral data failed to differentiate and confirm the actual structure of some reactions, thus, we used the functional density theory calculations performed at the B3LYP/6-31G (d, p) level of the theory in order to distinguish the most stable derivative. The antimicrobial activity of selected derivatives showed moderate to good activity against some strains of bacteria and fungi while, indole-linked-pyrazole derivative 20 showed superior antifungal activity against Aspergillus fumigatus. Moreover, the pharmacokinetic and pharmacodynamic profiles were calculated and studied for all synthesized indole derivatives. Using the Molecular docking to study the affinities of the new derivatives to binding site of three SARS-CoV-2 enzymes (polymerase, helicase, and methyltransferase) to investigate their antiviral activity against SARS-CoV-2. The results indicated that all compounds have excellent energy level; docking scores from -6.5 to – 8.7 Kcal/mol in comparison with ligand score -5.5 Kcal/mol. [Display omitted] [ABSTRACT FROM AUTHOR]

1- Synthesis and characterization for new simple Mn(II) complexes to be used for biological target 2- Conductometric titrations were carried out to estimate essential data for complex in solution 3- DFT study was conducted to optimize the structures and extract structural activity relationships 4- The catalytic behavior of Mn(II) complexes to enhance antioxidant function of superoxide dismutase (SOD) Two novel Mn(II) complexes were prepared from new simple ligands. The two complexes were isolated in the form of 1:1 molar ratio via coordination mode of neutral bidentate. This formula was suggested based on CHN, mass spectra and EDX analysis. HL1 ligand coordinated by C=O and C=N groups, while H 2 L2 ligand coordinated by C=O13 and C-S groups. The tetrahedral geometry was the structural form suggested for the two Mn(II) complexes according to electronic transitions assign for 6A 1 g→4Eg(4D) and 6A 1 g→4T 1 g(4P). Conductometric titrations were carried out to estimate essential constants for the complex in solution sate. Using density-functional theory (DFT) via Gaussian 09 program, we optimized the structural forms of the ligands and their complexes. Valence double-zeta polarized basis set (6-31G*) and efficient core potential basis set (SDD) level were the two sets adjusted for optimizing the ligands and their Mn(II) complexes, respectively. The calculated parameters as well as the electrostatic potential maps (MEP) support the mode of bonding inside the complexes which agreed with the practical data. Also, functional activity relationships were obtained after calculating important physical parameters which suggest the superiority of two Mn(II) complexes in catalytic behavior with superoxide dismutase (SOD) enzyme. Interestingly, the antioxidant activity of the complexes was examined computationally (in-silico) and practically (in-vitro), to evaluate mimic MnSOD enzyme feature. Pharmacophore query was done according to ligand-based, to get a brief view about the ability of complexes to enhance SOD-enzyme function. The two complexes could being able to resident slightly the active core in 3cei and 2pgc proteins, which leads to improve antioxidant function of SOD-enzyme, to be mimic MnSOD-enzyme. This suggestion was further supported by MOE-docking approach which offered all interaction details. Moreover, in-vitro assay results exhibited antioxidant feature of the two complexes which reach up to 87% and surely considered promising. Finally, from in-silico and in-vitro assessments, we could introduce such two Mn(II) complexes as a mimic MnSOD enzyme in its antioxidant function. [ABSTRACT FROM AUTHOR]

• Substituted pyran, pyrimidine and pyrazole derivatives were synthesized as potential antimicrobial agents. • Study of the products was carried out using the MOE module to simulate the behavior of these compounds inside infected cells. • Some of these compounds showed activities when tested against bacteria, fungi and two lines of specific cancer cells e.g., MCF-7 and HePG2. • In addition, the surface characters for the products were investigated, which showed improvement in solubility and activity in the surface. • Moreover, the computational experiments have strengthened the study and are in line with experimental aspects. Heterocyclic compounds are known to have numerous pharmacological properties including antimicrobial and anticancer activities. In the current study, substituted pyran, pyrimidine and pyrazole derivatives were synthesized as potential antimicrobial agents via condensation of ethyl 2- cyano-3-oxooctadecanoate with substrates containing active methylene and/or nitrogen nucleophiles. An initial study of the products was carried out using the MOE module to simulate the behavior of these compounds inside infected cells. Some of these compounds showed activities when tested against bacteria, fungi and two lines of specific cancer cells e.g., MCF-7 and HePG 2. In addition, the surface characters for the products were investigated, which showed improvement in solubility and activity in the surface. Moreover, the computational experiments have strengthened the study and are in line with experimental aspects. [ABSTRACT FROM AUTHOR]

Synthesis of five novel thiophene-based metal-free organic dyes, named IS1-5 , to study their photophysical, electrochemical properties and photovoltaic performance as sensitizers and co-sensitizers for DSSCs. Dyes IS-5 are cyanoacetanilide derivatives , which are distinguished by their small size, the simple preparation method, and the presence of multiple anchoring species (C O and CN) within their molecular structure. From their UV/Vis. spectra, IS-4 and IS-5 displayed the highest molar extinction coefficient with a bathochromic-shift to the intramolecular charge transfer band. In addition, to recognize the potential of HOMO level and the potential of LUMO level among all IS1-5 dyes, the cyclic voltammetry technique must be used. Their characteristics assert that all dyes possess the qualifications essential to be used as a sensitizer for dye-sensitized solar cells (DSSCs). Interestingly, over co-sensitization, all dyes showed better photovoltage values (V OC) than the standard dye N-719. Among Dyes IS1-5 , co-sensitizer IS-5 showed the highest photoconversion efficiency (η) of (8.09%) compared to the standard dye N-719 (7.61%). Moreover, electrochemical impedance spectroscopy (EIS) asserts the impact of this dye on improving charge transfer in TiO 2. Finally, density functional theory (DFT) has been studied for dyes IS1-5 using Guassian09 software and the outcomes comfortably agree with experimental results. [ABSTRACT FROM AUTHOR]

Herein we report the synthesis of peptide-like and tetrazole-based organoselenium compounds via Ugi and Ugi-azide reactions, respectively. The organoselenium compounds' intrinsic cytoprotective and antioxidant capacities were evaluated in 158 N and 158JP murine oligodendrocytes. Furthermore, their redox properties were theoretically evaluated using Molecular Operating Environment-docking studies. Most of the compounds did not exhibit any cytotoxicity against the 158JP and 158 N cells. Among the tested compounds, the tetrazole- (e.g., 6 , 7 , and 9) and the pseudopeptide-based organoselenium compounds (e.g., 11 , 15, and 17) displayed antioxidant properties. On the other hand, the quinones- (e.g., 4c and 18) and the pseudopeptides-based (e.g., 12 , 14 , and 17) organoselenium compounds exhibited prooxidant activities. Furthermore, the tetrazole-based organoselenium compounds 5 and 9 and the selenopeptide 11 and 15 showed good GPx-like activity. Some of the newly synthesized organoselenium compounds presented interesting antioxidant and cytoprotective activities and are therefore considered potential myelin diseases drug candidates. [ABSTRACT FROM AUTHOR]

Nanomaterials-based colorimetric immunoassays showed increasing attention for monitoring different biomarkers because of their unique optical and electrical features. Here, a highly sensitive and selective optical sensor was described for the determination of different aflatoxins (AFs). Mesoporous silica nanoparticles (m-SNPs) with an average particle size of 40 nm were prepared by the sol-gel method and then decorated with gold nanoparticles (AuNPs). The Au NPs@m-SiNPs nanocomposite with an average particle size of 66 nm was modified with AFs antibodies. The assay includes the following steps: the Au NPs@m-SiNPs nanocomposite was immersed with AFs antibodies, and then the AFs-Ab/Au NPs@m-SiNPs was used as a probe for AFs detection. The interaction between the AFs-Ab/Au NPs@m-SiNPs and the AFs has resulted in a change in its color from pink to violet. Measurements are performed by absorptiometry at a wavelength of 425 nm. The immunoassay works in the concentration range from 1 ng·mL−1 to 75 ng·mL−1 AFB1 and has a limit of detection 0.16 ng·mL−1 (at S/N = 3). The assay was applied to the determination of AFs in different food samples spiked with AFS. Finally, the assay was used to detect AFs in a real sample, and the LC-MS technique was used to verify the results. Unlabelled Image • Silica/gold nanocomposite modified with anti-AFB1 was used as AFB1 sensor. • UV–vis was used for monitoring different concentrations of AFB1. • The LOD of the AFB1-anti/Au/MSNPs found to be 0.16 ng/mL. • The developed system was used to detected AFB1 in foodstuff samples. [ABSTRACT FROM AUTHOR]

A base-promoted strategic synthesis of various functionalized thiomethylated-benzenes has been established from aryl/heteroaryl/cyclopropyl methyl ketone. We can directly access the thiomethylated-benzene nucleus embedded with diverse functional group by the reaction of 3,3-bis(methylthio)-1-arylprop-2-en-1-ones and 2-(1-aryl/cyclopropyl)ethylidene)malononitriles in the presence of sodium hydride in THF at reflux temperature. These precursors are easily accessible from aryl methyl ketones. Various functional groups like alkyl, aryl, nitrile, amine, aroyl and thiomethyl can be directly installed to the benzene ring. The one-pot approach for the construction of thiomethylated-benzene nucleus was also developed. The structure of the synthesized compound was confirmed by X-ray crystallography. Image 1 [ABSTRACT FROM AUTHOR]

Green synthesis of Fe (III), Cu (II), Zn (II) and Ni (II)‐Schiff's‐base complexes from 2‐oxo‐N‐(pyridine‐2‐yl)‐2‐(2‐(1‐(pyridin‐2‐yl)ethylidene)hydrazinyl)acetamide(H2L)ligand. All new complexes were characterized via several spectroscopic and analytical techniques, to establish their molecular and structural formulae. All complexes appeared have 1:1 molar ratio (M:L). The ligand contributed as a neutral poly‐dentate towards the metal ions. Moreover, material‐studio program was used to predict the most fitted atomic‐skeletons for investigated compounds by applying DFT method. MOE docking module (vs. 2015) was used to examine the degree of inhibition for new compounds versus three infected‐cell proteins (1bqb, 2gt1 and 4esw). Also, antimicrobial and colorimetric assess for compounds that bind DNA were performed [ABSTRACT FROM AUTHOR]

Trivalent Cr (III) and divalent of both Mn (II) and Cu (II) complexes containing hydrazone ligands derived from the condensation of picolinohydrazide with O‐vanillin were synthesised and characterized by elemental analysis, spectral and magnetic measurements. The suggested octahedral structures were confirmed by applying DFT optimization and conformational studies. The thermal decomposition behaviour of Mn (II) complex is discussed. The evaluation of kinetic parameters (Ea, A, ∆H, ∆S and ∆G) of all thermal degradation stages have been evaluated using Coats‐Redfern and Horowitz‐Metzger approaches. The band gap results suggested that these complexes are semi‐conductors and lie in same range of highly efficient photovoltaic materials. Antibacterial studies showed that higher activity of complexes than of ligands. Assay on the antioxidant activity (DPPH and SOD) of the above complexes revealed the high SOD‐activity of Mn (II) complex and high DPPH‐activity for ligand. [ABSTRACT FROM AUTHOR]

An efficient synthesis of 1,2,3,4-tetrahydroquinolines with donor and acceptor group has been delineated by base mediated ring transformation of 6-aryl-4-substituted-2 H -pyran-2-one-3-carbonitriles by N-boc-3-piperidone followed by consecutive deprotection of Boc group under acidic conditions. This reaction involves 2 new bond formations namely C4a-C5 and C8a-C8 in order to create the nucleus. Various donor and acceptor functional groups like aryl, heteroaryl, nitrile, methylsulfanyl and secondary amine were installed in 1,2,3,4-tetrahydroquinolines. We extended our approach to synthesize the fused 1,2,3,4-tetrahydroquinolines by using 2-oxobenzo h chromenes as precursor. Further, we synthesized fused and isolated quinolines through aromatization of 1,2,3,4-tetrahydroquinolines by DDQ in excellent yields. Single-crystal X-ray analysis of the Boc protected tetrahydroisoquinoline 6t showed the steric hindrance between N-Boc and aryl group. Image 1 [ABSTRACT FROM AUTHOR]

Synthesis for new Cu(II) complexes from acetamidopyridine derivitives and their characterization. Applying analytical, spectral and conformational techniques, the characterization for all new synthesizes, was achieved. Equimolar ratio (1:1) was proposed for all complexes in which the ligands behaved as bidentate toward copper center. The molar conductivity measurements defined state of acetate presence according to coordination sphere. Two structural forms were proposed for five complexes, square-planer and octahedral based on UV–Vis and ESR data. Conformational study was executed for all compounds by DFT method in Gaussian 09 under 6-31G basis set. The optimal structural forms were obtained besides other significant files (log, chk & fchk). Also, functional parameters were calculated, to put a well view about physical features. QSAR parameters were obtained from HyperChem program, also to assert on some characteristics. MOE-docking module, which considered the most powerful program simulates interaction of tested compound with biological systems, was also used to strengthen the study. The data extracted orient to great expectation for biological efficiency of complexes against breast cancer cells. The most shining point was the anticancer screening results, which reflect vigorous toxic behavior for most tested complexes against breast cancer cell line that actually exceeds than doxorubicin itself. [ABSTRACT FROM AUTHOR]

Novel copper complexes were prepared from acetanilide derivatives and deliberately characterized. The molar ratio obtained was 1:1 through neutral bi-dentate mode of bonding for ligands. Square-planer and distorted octahedral were the geometries proposed based on UV–Vis and EPR spectra. Isotropic and anisotropic parameters were estimated for well hyperfine splitting curves. Through applying crystal explorer 3.1 software package, Hirshfeld surface analysis was carried out. The dnorm as well as 2D fingerprint plots were demonstrated for molecule within crystal packing system. Conformational analysis was executed for all tested compounds. Frontier orbital patterns, iso-surface maps and ESP array plots were built upon optimized structures. QSAR parameters suggest the successful catalytic uses for new complexes, which may be evidenced for their calcination oxides. After calcination for complexes, the CuO was yielded and fully characterized. XRD patterns and SEM images signify the superior properties of the oxide obtained from Cu(II) to HL3 complex. Such oxide was used to synthesize biodiesel from suitable frying waste oils. Its physical features appeared match strongly with ASTM-D6751-02-standards (American Society for Testing and Materials) for detailed standards and specifications for biodiesel mixed with middle distilled fuels. [ABSTRACT FROM AUTHOR]

A novel series of Ni(II)-Schiff base complexes were synthesized from five hydrazide derivatives. All new synthesizes were fully characterized applying analytical and spectral techniques. 1:1 molar-ratio (M:L) was the main ratio isolated that represented by neutral bi-dentate mode of bonding. Square-planer configuration was the only structural formula proposed for all faintly-colored Ni(II) complexes. Such structural forms were supported by UV–Vis data as well as diamagnetic characteristic. All investigated compounds were configured to reach optimum forms by Gaussian09 program under RTD-B3LYP-FC method. Also, HyperChem (8.1) program was implemented towards Ni(II) complexes to extract QSAR parameters after energy-minimization. Fundamental data were obtained after computational execution, among that which offer a good expectation for Ni(II)-5c, Ni(II)-5d and Ni(II)-5e complexes in aimed application field (therapeutic). MOE-docking approach was considered for all Ni(II) complexes versus 3s7s protein, to signify inhibition-characteristic and rank that. The interaction parameters presented Ni(II)-5c, Ni(II)-5d and Ni(II)-5e complexes, as a best anti-tumor inhibitors, which exactly appeared in laboratory screening. [ABSTRACT FROM AUTHOR]

New series of Pt(II)–azaindazole complexes, were synthesized and also characterized by, analytical, spectral and computational tools. All synthesized Pt(II)-complexes, appeared as mononuclear with bi-dentate mode of bonding. Octahedral arrangement as well as square-planer, were proposed geometries around platinum atoms in all complexes. The best atomic-skeletons, were demonstrated by using Gaussian09 program. Applying MOE module (V. 2015), extensive molecular docking process was executed upon all new synthesizes. This docking study was interested in kinase protein (3ce3) and health cell–DNA (5ahr), to predict the degree of cancer-inhibition and also the mode of interaction. A significant inhibition activity, was clearly predicted with Pt(II)–4b and Pt(II)–4c complexes, against 3ce3 protein-receptors. While the absence of any significant effect towards 5ahr, which is favorable trend of therapeutic agent. Various backbone receptors (amino acids) were attacked through H-bonding, from most tested inhibitors, especially of 3ce3 protein. DNA-degradation study, which executed in vitro, displayed a complete degradation for DNA with most screened compounds except 4d and 4e derivatives. This feature points to the promising antitumor activity of most synthesizes, especially the Pt(II) complexes, as a predicted role of its complexes. [ABSTRACT FROM AUTHOR]

Novel mono-nuclear VO(II)-traizoles complexes have been synthesized and fully characterized by all possible tools(analytical, spectral and conformational). The neutral tri-dentate mode, was the suggested bonding feature based on comparative IR spectra. The octahedral geometry, was suggested for all complexes except for [VO(CATP)(H 2 O)] (SO 4)(H 2 O) 2 complex. ESR spectral data clarify, the ionic feature of in plane σ-bonding as well as in plane π - bonding. XRD patterns display the amorphous feature, as the main characteristic for most tested compounds. Two crystalline complexes, showed crystallite-sizes located excellently in nanometer range. SEM images displayed rocky-shape surfaces for all tested compounds, except for the two crystallite complexes. TGA curves displayed discriminated thermal stability, among investigated complexes, which most of them appeared with high thermal stability. Conformational indexes calculated predict the superiority features of [VOSO 4 (CATB)]H 2 O complex. This study was strengthen by docking process, which orients to the negligible inhibition role of most VO(II)-complexes against DNA (2hio). Another application pathway was interested to synthesize biodiesel from waste oils. A chosen complex (VO(II)-CATB) was utilized in heterogeneous-catalytic process. Moreover, its V 2 O 5 oxide has been prepared from deliberate calcinations process. The complex and its oxide have been used separately to prepare economic compound (biodiesel) from waste oil. The two catalysts succeeded in isolating biodiesel, in particular the complex which produced a perfect product in record time. Some physical characteristics were estimated for synthesized biodiesel, which highly compatible with that reported in literature for other undesirable biodiesel-synthesis processes. Image 1 • Synthesis for new VO(II) complexes from five thaizole derivatives. • Characterization for all synthesis by all possible tools, among them was mass spectra for two selected complexes. • Theoretical conformational tools were implemented in this study to strengthen the discussion part. • Docking displayed lower biological activity for investigated complexes. • The catalytic activity was implemented to synthesize biodiesel from waste olis. [ABSTRACT FROM AUTHOR]

The recent prediction of diabetes to be a global pandemic invites a detection strategy preferably non-invasive, and bloodless to manage the disease and the associated complications. Here, we have synthesized chitosan polymer functionalized, organic–inorganic bio-compatible nano-hybrids of Mn3O4 nanoparticles, and characterized it by utilizing several optical methodologies for the structural characterization which shows the Michaelis Menten (MM) kinetics for glucose and alpha-amylase protein (well-known diabetes biomarkers). We have also studied the potentiality for the detection of alpha-amylase in human salivary secretion which is reported to be strongly correlated with uncontrolled hyperglycemia. Finally, we have developed a prototype for the measurement of glucose (LOD of 0.38 mg/dL, LOQ of 1.15 mg/dL) and HbA1c (LOD of 0.15% and LOQ of 0.45%) utilizing the basic knowledge in the study for the detection of uncontrolled hyperglycemia at the point-of-care. With the limited number of clinical trials, we have explored the potential of our work in combating the diabetic pandemic across the globe in near future. [ABSTRACT FROM AUTHOR]

• X-RAY cystal structure of methyl (Z)-4-((4-((4-bromobenzyl)selanyl)phenyl)amino)-4-oxobut-2-enoate (4). • DFT calculations of (4). • Hirshfeld surface analysis of (4). The titled organoselenium compound, C 18 H 16 BrNO 3 Se methyl (Z)-4-((4-((4-bromobenzyl)selanyl)phenyl)amino)-4-oxobut-2-enoate (4), was prepared in a three-step synthetic procedure starting from 4,4′-diselanediyldianiline (1). The cytotoxic, antioxidant, and anti-apoptotic properties of the synthesized compounds were evaluated in oligodendrocytes. The crystal structure of 4 shows an orthorhombic system Pbca space group. The two phenyl rings are twisted to each other by 66.70 (15)⁰. The crystal cohesion is established by strong N-H...O hydrogen bonds, N ... Br, N .... O interactions, and by week aromatic π-π stacking interactions. Hirshfeld surface and the corresponding fingerprint plots of 4 quantify the interactions within the structure. The highest value of the enrichment ratio was calculated, and the Br ... N (5.17%) followed by N ... O (4%) have a high tendency to form contacts in the crystal. Density functional theory (DFT) optimized structure in the gaseous phase at B3LYP/6-311++G(d,p) level has been compared with the experimentally defined molecular structure. Furthermore, frontier molecular orbital and molecular electrostatic Potential mapping studies have been carried out. [ABSTRACT FROM AUTHOR]

[Display omitted] • The Co(II), Ni(II) and Cu(II) complexes of hydrazone were prepared. • The bidentate monobasic chelating ligand. • The complexes interact with CT-DNA with relatively high the binding constants. • The complexes showed antibacterial activity against gram(+) and gram(−) bacteria. The diazotization, coupling and metallization process was employed to create hydrazone chelating ligand (HL) and its Co(II), Cu(II) and Ni(II) complexes. Elemental analysis, FT-IR, UV–visible, thermal analysis, 1H NMR, and 13C NMR were utilized to propose their structures. The reaction between metal (II) with HL produced mononuclear complexes and the molar conductivity results demonstrated that the complexes are all non-electrolytes that fall within a certain range 8–12 Ω−1 cm2 mol−1. Co(II) and Ni(II) complexes have pseudooctahedral coordination geometry, whereas Cu(II) complexes have square planar coordination geometry. The metal ion interacts with the ligand. as a monobasic bidentate by (C O) as well as deprotonating hydrazone moiety (NH). Besides, the optimized structure, bond lengths, and angles of the ligand and its complexes determined quantum chemical parameters were estimated by molecular modeling. Electronic absorption dilution and viscosity analysis techniques were used to study the compounds' DNA binding activities. With a binding constant in the 5.13 × 105 M−1 range. The results revealed that the complexes bind to CT-DNA in grooves followed by partial incorporation of the ligand between the DNA base stacks. The cytotoxicity of the new complexes was examined versus human carcinoma cell lines, HepG-2 & MCF-7, and compared to positive controls as vinblastine and colchicine. The DPPH free radical-scavenging assay was used to evaluate the anti-oxidant capacity of all compounds in-vitro. Finally, the antimicrobial activities of the complexes against fungal (Candida albicans), gram negative bacteria (Escherichia coli), and gram positive bacteria (Escherichia coli) were investigated using the disc-diffusion process (Staphylococcus aureus). [ABSTRACT FROM AUTHOR]

Applying ball-milling green synthesis strategy process, Hg(II), Cd(II), Cu(II), Co(II) and Ni(II) complexes, were prepared for 3-(2-benzoylhydrazono)-N-(pyridin-2-yl)butanamide (H2BHAH) ligand. All synthesized complexes were characterized using, analytical, spectral and conformational techniques. Octahedral geometry was proposed for all complexes, which mainly based on electronic spectral-data and magnetic moments. TGA was performed for Cu(II) and Ni(II) complexes to elucidate the chemical formula. Also, Coats–Redfern method was utilized to calculate thermodynamic parameters for all degradation stages, to assert on nonspontaneous kinetic behavior of metal–ligand bonds. XRD study was executed for three complexes to assure on their discriminated purity. Material studio program was used to build the best atomic-skeletons for all investigated complexes by DFT method. Significant physical parameters were also calculated by using standard equations. Using MOE module (Vs. 2015), the docking process was executed towards three essential proteins (1bqb, 1p6f and 4cl7). This aims to predicate a suitable view towards the biological feature of new synthesized complexes, to strengthen in vitro study. Antimicrobial, antioxidant and cytotoxic activities of H2BHAH and its complexes were examined, to raise the value of new synthesis. [ABSTRACT FROM AUTHOR]

New indolium-based ionic liquids (IBILs) of chemical formula 5 -methoxy-1,2,3,3-tetramethyl-3 H -indolium iodide (IBIL-I), 1-(2-carboxyethyl)-2,3,3-trimethyl-3 H -indolium iodide (IBIL-II), 2,3,3-trimethyl-1-(pyren-2-ylmthyl)-3 H -indolium iodide (IBIL-III), 1-(3-ethoxy-3-oxopropyl)-2,3,3-trimethyl-3 H -indolium bromide (IBIL-IV) and 1-(2-ethoxy-2-oxoethyl)-2,3,3-trimethyl-3 H -indolium bromide (IBIL-V) have been synthesized and characterized. The adsorption and corrosion inhibition effect of those IBILs have been studied using polarization measurements and cyclic voltammetry. It has been found that the inhibitive effect of the corrosion of mild steel in 0.5 M H 2 SO 4 is inherently dependent on the structure of the studied IBILs; IBILs with bromide as an anionic head are more efficient than those with iodide. Thermodynamic calculations indicated that the adsorption on steel surface accords with Langmuir adsorption isotherm. Electrochemical measurements showed that the IBIL-IV, with the highest inhibition efficiency, acted mainly as a mixed type inhibitor, albeit the inhibition of the anodic branch is larger than the cathodic one. Cyclic voltammetric measurements at polycrystalline gold electrode gave an insight into the mechanism of corrosion inhibition by the studied ionic liquids. SEM images obtained at mild steel after being immersed in 0.5 M H 2 SO 4 solution for 2 h both in the (a) absence and (b) presence of (b) 0.6 mM IBIL-IV. Unlabelled Image • Five newly indolium-based ionic liquids (IBILs) were synthesized and characterized. • A strong relation between IBILs chemical structures and the inhibitive effect was recorded. • The adsorption on steel surface accords with Langmuir adsorption isotherm. • The IBIL-IV, with the highest inhibition efficiency, acted mainly as a mixed type inhibitor. • Mechanism of corrosion inhibition by the studied ionic liquids has been postulated. [ABSTRACT FROM AUTHOR]

Abstract New nanometer Cu(II)-benzohydrazide complexes were synthesized and characterized. Mono negative tetra-dentate mode is the general feature proposed for all coordinating ligands. Variable structural forms were established, square-planer, tetrahedral and octahedral arrangements around copper centers. XRD and TEM studies displayed a nanometer size for crystalline compounds. TGA analysis of new complexes showed low thermal stability due to the presence of crystal water molecules. Kinetic parameters were calculated using two comparative methods for assertion. ESR study was performed on three chosen complexes to estimate essential spectral parameters and assert on proposed geometries. Gaussian09 software program and applying DFT/B3LYP method was used for optimizing all structures to give the best arrangement for atoms. Essential indexes were extracted from log files as well as other indexes were computed based on frontier energy gaps. Potential theoretical anti-inflammatory, antitumor and anti-allergic studies were executed using Autodock 4.2 tools. Essential energies were calculated over docking complexes corresponding to 5HN1, 5AV1 and 4H1L protein receptors for three pathogens (inflammation, liver cancer and allergy, respectively). H 2 L5 ligand displays significant activity towards inflammation and allergy diseases. Such potential feature will give a well insight about their biological attitude in future experimentation. Graphical abstract Unlabelled Image Highlights • New benzohydrazide -Cu(II) complexes • Tri-dentate mode of bonding was proposed • Spectral and analytical tools proposed the formulae • Gaussian09 program was implemented to optimize structural formula • Molecular docking using Auto Dock tools were utilized to explain the experimental behavior of the organic compounds [ABSTRACT FROM AUTHOR]

Twelve new photochromic materials based on dihydroindolizine (DHI) systems were synthesized using mechanochemical reaction strategy in one-pot solid state reaction with high yield and short reaction time. The DHI skeleton in these photochromic compounds is substituted in both the fluorene part (region A) or in the pyradizine (region B) with halogen and methyl groups, respectively, in order to predict the appropriate functionality for optimal tuning of the photochromic properties of the system. Upon Irradiation of the photochromic DHIs with polychromatic light, ring opened colored betaines are formed, which underwent ring-closure reactions via thermal1,5-electrocyclization processes. Because of their relatively slower 1,5-electrocyclization, the colored betaine forms are observable in dichloromethane solution with concentration of 1 × 10 −4  mol/L at 15 °C. All the absorption maxima (λ max ) of the colored betaines were detected using UV/VIS/NIR spectrophotometer which were found to be in the visible region and lie between 516 nm and 660 nm. The kinetics of the bleaching process of betaines to DHIs showed that the half-lives relative to betaines were found to take place in the second and third range and lie between 9 and 416 s and fit well with the first order thermal back reaction. It has been shown that, a highly pronounced decrease in the rate of electrocyclization of betaines bearing dimethyl substituted pyridazine was noted compared with non-substituted pyridazine betaines. It has been found that inversion of the trends in the rate of electrocyclization of the betaines takes place when passing from di-methyl to tetra-methyl substituted pyradizine. Interestingly, a remarkable photo-fatigue resistance of some studied betaines is monitored. A noticeable better photo-fatigue resistance was observed in blue-green colored betaines by comparison to the red-violet colored betaines. The observation deduced from the experimental part finds explanation through DFT calculations. The energy barriers, ΔE* and ΔE* rot(CC-TC) , for the 12 photochromic compounds are calculated in the range from 95.5 to 127.7 kJ/mol and 17.1 to 84.6 kJ/mol, respectively. The effect of the substituent on the second step of the mechanism, the C C bond rotation, is much more important than that of the ring-opening step. The substitution in position 4 and 5 strongly increases the energy barrier for bond rotation: these positions are therefore interesting to modulate the reactivity of the open isomer. The substitution at the position 5 by a methyl group induces a strong bathochromic shift of the absorption. [ABSTRACT FROM AUTHOR]

Carbaryl is one of the most widely applicable pesticide to protect fruits, cereals and vegetables, however it is ascribed as one of human carcinogens by US Environmental Protection Agency. Hence, removal of carbaryl from water down to the permissible level is highly recommended. Therefore, the current study interested in the successful removal of carbaryl by catalytic degradation assisted by sonolysis and photolysis. Metal organic framework-based MIL-125-NH 2 was synthesized and post modified with pyridine-2,6-dicarbonyl dichloride to produce PDC-MIL-125-NH 2. Secondly, lanthanide (Ln) based Eu and Tb was doped in the PDC-MIL-125-NH 2 to obtain Ln@PDC-MIL-125-NH 2. The synthesized materials were characterized and confirmed by 1HNMR, FTIR, SEM, EDX and XRD. The all obtained materials were employed in the sonolysis, photolysis and sono-photolysis degradation of carbaryl. The results declared that the carbaryl degradation was followed the order of MIL-125-NH 2 < PDC@MIL-125-NH 2 < Tb@PDC@MIL-125-NH 2 < Eu@PDC@MIL-125-NH 2 < Eu/Tb@PDC@MIL-125-NH 2. In case of Eu/Tb@PDC@MIL-125-NH 2 , the carbaryl degradation amounts (percentage) within 30 min were significantly enlarged from 304 mg/g (40.5%) for sonolysis to 630 mg/g (84%) for photolysis and to 749.7 mg/g (99.9%) for sono-photolysis. Doping of Eu and Tb within PDC@MIL-125-NH 2 improved the catalytic degradation of carbaryl by factor of 2.1. After doping of Eu/Tb within PDC-MIL-125-NH 2 , the degradation rate in sono-photolysis was accelerated by factor of 2.6. The catalytic degradation of carbaryl was significantly enhanced by applying of sono-photolysis and by immobilization of Ln within PDC-MIL-125-NH 2 catalyst. After 6 repetitive sono-photolysis degradation cycles, the degradation percentage of carbaryl was lowered from 99.9% to 92.4% only. • MIL-125-NH 2 modified with pyridine-2,6-dicarbonyl dichloride. • Eu & Tb doped in PDC-MIL-125-NH 2 to obtain Ln@PDC-MIL-125-NH 2. • Applying of photolysis improved the sono-catalytic degradation of carabryl. • For Eu/Tb@PDC@MIL-125-NH 2 , carbaryl is fully degraded (749.7 mg/g) within 30 min. • After Ln doping, sono-photocatalytic degradation of carbaryl enhanced by 2.1 times. [ABSTRACT FROM AUTHOR]

Novel photochromic dihydroindolizines (DHIs) bearing different alkyl and cyclic alkyl ester group (region B) were prepared via electrophilic addition of fluorene spirocyclopropenes substituted with different alkyl ester groups in region B of the DHI skeleton to N-heterocyclic pyridazine in dry ether solution. The maxima of absorption (λ max ) of the colored betaines (formed after UV-irradiation) were detected by UV/Vis absorption measurement. The studied betaines showed one visible region absorption maxima between 517 and 548 nm. The kinetics of the 1,5-electrocyclization process of the colored betaines to closed DHIs system was studied spectrophotometrically in dichloromethane solution. Interestingly, a significant decrease in the half-life time by a factor of ∼8 was observed when alkyl of the ester group changed from methyl to pentyl alkyl groups. The activation parameters indicated that the changes of ΔH ≠ are counterbalanced by changes in ΔS ≠ ʺ compensation effectʺ. The enthalpy and entropy of the activation energies for the thermal back-reaction were compared to investigate the generalization and the limitation of the molecular intention of the photochromic DHIs lengthways with the correlation between unwieldiness of the substituents (region B) and the rate constant of the thermal back-reaction. DFT calculations are performed to explain the 1,5-electrocyclization back-reaction mechanism, including a partial rotation prior to the final ring closure. [ABSTRACT FROM AUTHOR]

• Triazole based chemosensor for the selective detection of ammonium sulfate among other pesticides. • Triazole based chemosensor don not show any interference when tested in the presence of other pesticides. • Triazole based chemosensor shows lower limit of detection (0.4 µM) could potentially serve effective detector for (NH 4) 2 SO 4. Pesticide poisoning and environmental risks have increased in response to the ever-increasing use of pesticides for agriculture and food resources. Moreover, the use of pesticides in agriculture has negative health consequences on the lives of people who live in agricultural areas. Ammonium sulfate [(NH 4) 2 SO 4 ] is employed as a nitrogenous fertilizer and pesticide adjuvant due to its rich nitrogen contents. However, its contamination has been associated with diverse health-related toxicities. Therefore, there is an urgent need to develop sensitive, selective, and easy-to-use sensors to detect (NH 4) 2 SO 4. In the present study, we are reporting the triazole-based chemosensor as an efficient and selective sensor for detecting (NH 4) 2 SO 4. Based on Job's plot analysis, the stoichiometric ratio between chemosensor and (NH 4) 2 SO 4 was determined to be 1:2. UV–visible spectrophotometric analysis was used for investigating the detection capabilities of the proposed chemosensor. The results revealed the chemosensor with a limit of detection (LOD) of 0.4 µM for (NH 4) 2 SO 4. The chemosensor further revealed to recognize NH4+ in the presence of other competitive pesticides selectively. The triazole-based chemosensor was applied effectively to detect (NH 4) 2 SO 4 in real water samples and fresh human blood plasma. The triazole-based colorimetric probe chemosensor with 0.4 µM LOD could potentially serve effective detector for (NH 4) 2 SO 4 in different media. [Display omitted] [ABSTRACT FROM AUTHOR]

This study reports the synthesis and characterization of triazole stabilized silver nanoparticles and their investigation as a colorimetric sensor for Hg2+ in tap water. Benzotriazole conjugated silver nanoparticles (BT-AgNPs) were synthesized using the chemical reduction method. Techniques such as UV–visible, Zetasizer, FTIR, SEM, and AFM were used for the characterization of the nanoparticles. The nanoparticles were highly monodispersed and revealed a mean size of 40–50 nm. Further, they were found highly stable at elevated temperatures and over a wide range of electrolyte concentrations and pH. The nanoparticles were then investigated as a colorimetric sensor for Hg2+. The addition of mercury significantly suppressed nanoparticles' absorption intensity and the color change from yellow to colorless. They were found highly selective towards Hg2+in the presence of other interfering metal ions. The binding ratio between the nanoparticles and Hg2+ was found to be 1:1 as determined by the jobs plot experiment. The nanoparticles demonstrated sensitivity towards a wide concentration of Hg2+ with a limit of detection of 0.33 µM. The synthesized nanoparticles were finally used as a sensing probe for Hg2+ detection in water. The limit of detection of the current sensor is lower than most of the reported methods. These findings reveal the triazole stabilized nanoparticles as an easy, selective, and sensitive sensing probe for Hg2+. [Display omitted] • Benzo-triazole based supramolecule was synthesized via click reaction. • Benzo-triazole conjugated silver nanoparticles were synthesized for the detection of highly toxic Hg metal in tap water. • BT-AgNPs were successfully synthesized and showed selective detection for Hg2+ ions among others metal. • The limit of detection of the current sensor is lower than most of the reported methods. [ABSTRACT FROM AUTHOR]

Silica nanotubes (SNTs) were utilized as a scaffold for designing a novel solid chemical sensor. The optical nanosensor was designed by direct immobilization of novel azo-chromophore with two carboxylic acid groups called (Z)-2-((2-hydroxynaphthalen-1-yl)diazenyl)terephthalic acid (azo-HNTA) onto the SNTs. Beer's law was obeyed in the ranges of 5–240 and 5–150 ppb for Pd2+ and Co2+ ions, with linear correlation coefficients of 0.999 and 0.971, respectively. The novel nanosensor presented high sensitivity for very low concentrations up to 1.10 × 10−7 mol L−1 (11.7 ppb for Pd2+). The proficiency of this chemosensor for utilizing as an adsorber was tested. The (azo-HNTA) sensor presented a very quick adsorption property for the elimination of Pd2+ and Co2+ ions without preconcentration. The capacities of adsorption were 69.83 and 161.03 mg/g for Pd2+ and Co2+ ions, respectively. Additionally, this nanosensor has efficient recognition and selective recovery of Pd2+ and Co2+ ions in E-wastes. [Display omitted] • SNT was used for accommodating azo-chromophore for designing a unique chemosensor. • The novel nanosensor presented high sensitivity for very low concentrations. • The sensor presented a very quick adsorption property for the Pd2+ and Co2+ ions. • It displayed high efficiency for recovery of Pd2+ and Co2+ ions from E-wastes. [ABSTRACT FROM AUTHOR]

New Co(II), Ni(II) and Cu(II) complexes were prepared from thiophene derivative and then characterized to elucidate their chemical formulae. IR-spectral data suggested a monobasic tridentate binding mode for the ligand towards the metal ions within mono-nuclear complexes. Ligand filed transitions as well as magnetic susceptibility, orient strongly for square-planer geometry with Ni(II) and Cu(II) complexes, while octahedral geometry for Co(II) complex. Mass spectroscopy and TGA were performed for complexes to assess on their molecular formulae and the molecular ion peak is attributing to dehydrating complex (M+-nH 2 O). TEM, EDX and XRD were carried out to indicate morphology, crystallinity and chemical composition of tested complexes. The crystal data estimated, reflect nanometer sizes of studied complexes. DFT method was utilized to obtain optimized structures under 6-31G and LANL2DZ basis sets. Hirshfeld surface properties were estimated for 3D crystal models of complexes, to put view about the contact strength within crystal packing. 2D-fingerprint plots for elemental contribution, clarify the effective contribution of O and H atoms in surface contact between crystals. Cu (II) complex showed greatest potent cytotoxic profile against MCF-7, HepG2 and PC-3 carcinoma cell lines, by IC 50 s 2.2, 2.6 and 2.1 μg, respectively. High killing rate for tumor cells was observed with an early apoptotic pathway under treatment with all compounds. Also, Cu(II) complex stimulates necrosis killing effect on prostate (PC-3) and breast (MCF-7) cancer cells. Ligand-based pharmacophore methodology, was performed to indicate the most suitable contact sites in compounds towards 1z8l & 3rcd proteins. The search hits several compounds reach 3,732,214 hits and a closer 3D-fingerprint drug model was obtained. MOE docking was performed for most compounds to explain all interaction features through such simulation process. Best docking scores were recorded with HL-3rcd, Co(II)complex-1z8l, Co(II) complex-3rcd and Cu(II) complex-3rcd by values of −60,628, −6.1447, −6.055 and −6.0626, respectively. Amino acid residues that contributing in allosteric binding were clearly categorized. Finally in-silico approach confirms the superiority of Co(II)-L, Cu(II)-L and free thiophene derivative in controlling human cancer cells, which agree with in vitro results. Apoptosis of tested ligand and its complexes against three selected tumor cell-lines. Unlabelled Image • Synthesis for new nonmetric thiophene complexes, analytical and spectral characterization techniques were implemented. • Crustal surface properties as well as molecular modeling features were estimated. • Antitumor activity screening as well as the apoptosis behavior towards three human cancer cells, were investigated. • In-silico approaches were utilized to confirm and simulate antitumor efficiency. [ABSTRACT FROM AUTHOR]

• Triazole based supramolecule was synthesized and characterized using different technique • Silver nanoparticles of Triazole based supramolecule for sensing of heavy metal • Silver nanoparticles of Triazole based supramolecule are highly selective for Pd2+ This study involves synthesis and physicochemical evaluation of triazole conjugated silver nanoparticles (TBS-AgNPs). The triazole derivative (TBS) was synthesized via click reaction followed by its conjugation with silver nanoparticles through the chemical reduction method. The TBS-AgNPs were characterized by various spectroscopic techniques, for instance, UV-Visible, atomic force microscopy (AFM), Fourier transform infrared (FTIR),and dynamic light scattering (DLS). TBS-AgNPs showed maximum absorption at 400 nm with an average particle size of 60-80 nm. Sensitivity and selectivity of TBS-AgNPs towards metal ions were evaluated using UV-Visible spectroscopy and the addition of Pd2+ produced a significant decrease in absorption intensity of TBS-AgNPs. Whereas, all other tested metal ions such as Sn2+, Ni2+, Ca2+, Bi3+, NH 4 +, K+, Mg2+, Na+, Co2+, Mn2+, and Ba2+ did not alter the optical properties of TBS-AgNPs for Pd2+. TBS-AgNPs nanoparticles are highly selective for Pd2+ as no interference was observed in competitive experiments. Job's plot indicated a 1:1 binding ratio between Pd2+ and TBS-AgNPs. Furthermore, TBS-AgNPs were effectively used for the detection of Pd2+ ion in laboratory tap water. [ABSTRACT FROM AUTHOR]

• Lactobionic acid bola-amphiphiles with varying liphophilicity. • Bola-amphiphiles spontaneously aggregated into nano-vesicles. • Vesicles encapsulated curcumin and released it in a controlled manner. • The anti-cancer activity of curcumin is enhanced. • Cellular uptake of curcumin is also increased. Curcumin is highly effective against various types of cancers; however, its low aqueous solubility, high metabolism and non-specificity hinder its efficacy. This study reports the synthesis of three lactobionic acid containing bola-amphiphiles and their investigation for curcumin nano-vesicular delivery into cancer cells. Synthesized bola-amphiphiles were capable of forming nano-vesicles and curcumin loading in a lipophilicity dependent manner. Bola-amphiphile with higher lipophilicity (C12) caused 89.55 ± 5.52% drug encapsulation in its spherical shape nano-vesicles (195.90 ± 0.83 nm). Bola-amphiphile resulting increased curcumin encapsulation with minimum vesicles size was further investigated for cellular uptake and in-vitro anticancer activity. Anticancer activity of curcumin significantly increased against the tested cancer cells upon loading in bola-amphiphile nano-vesicles. Furthermore, nano-vesicular drug delivery of curcumin enhanced its cellular uptake even at the lowest concentration of 1.25 µg/mL. It is concluded that the synthesized bola-amphiphile based nano-vesicles can efficiently deliver curcumin to the tested cancer cells and needs to be tested for established anticancer drugs against different cancer cell lines for effective treatment of cancer. [ABSTRACT FROM AUTHOR]

New Zn(II) and Sn(II) complexes were electrochemically synthesized from thiosemicarbazide derivative. New isolated complexes were analytically characterized to be 1: 2 M ratio (M:L). The spectral techniques demonstrate the coordination attitude as a mono-negative bi-dentate mode within tetrahedral geometry. Intra-ligand and charge transfer transitions were assigned in complexes and appeared different from that in original ligand. Electrochemical cyclic voltammograms were obtained to establish a view about oxidation/reduction electrode couples, which mostly appeared quasi-reversible. Crystal packing features were recognized through calculating Hirshfeld surface properties by using advanced programs. Based on data and statistics obtained, a significant contact surface appeared between molecules of Zn(II) complex inside cubic crystal. Also, XRD patterns were drawn on Crystal Maker program, to know the feature of unit cell which appeared as a simple cube. Conformational study was executed under double-zeta polarized basis set, to display best structural forms and calculating significant physical parameters (as Fukui indices). Also, UV–Vis spectra were obtained after executing the geometry optimization process to elucidate some essentials. Finally, it is worthy to note that, the docking simulation here was applied through opposing routes, one to evaluate the anti- pneumonia feature and the other to know the side effects on important protein as collagen. A promising attitude was appeared by Sn(II) complex in the two routes. Some theoretical aspects for Zn(II)-thiosemicarbazide complex. Unlabelled Image • Synthesis of 1-(2,4-dinitrophenyl)-4-(p-Chloro)-phenyl thiosemicarbazide derivative (HL) • Electrochemical synthesis for new Zn(II) and Sn(II) complexes from the prepared organic derivative (HL) • Characterization for all new synthesizes by possible analytical, spectral and electrochemical tools • Elaborated computational studies belongs, crystal packing, conformation, spectral and inhibition simulation [ABSTRACT FROM AUTHOR]

Photocatalysis is realized by the design of a visible-light-active catalyst with robust redox capacity and broad absorption. In this study, a series of novel Z-scheme CoNiWO 4 /Ph-gC 3 N 4 photocatalysts are synthesized to improve their redox property and photocatalytic activity toward broad visible light absorption. An intimate stable heterojunction is made between cobalt-nickel tungstate (CoNiWO 4 ) and phenyl-doped graphitic carbon nitride (Ph-gC 3 N 4 ), and its physicochemical properties are studied. The bifunctional properties of all of the synthesized materials were assessed by studying the decomposition of bisphenol A (BPA) and methyl orange (MO) dye as model pollutants, followed by an evaluation of their anticancer activity on human lung cancer cell lines. The photocatalyst with 20 wt % CoNiWO 4 heterocomposite showed an enhanced response toward the removal of cancerous cells. The synthesized pristine CoNiWO 4 and Ph-gC 3 N 4 exhibit well-matched band structures and, hence, make it easier to create a Z-scheme heterocomposite. This may increase the lifetime of photoinduced charge carriers with a high redox power, thereby improving their photocatalytic and anticancer activity. An extensive analysis of the mechanism demonstrates that hydroxyl radicals ( • OH) and superoxide radical anions ( • O 2 - ) are responsible for the degradation of organic compounds via Z-scheme charge transfer approach. These findings point toward a new route for creating effective Co-Ni tungstate-based direct Z-scheme photocatalysts for various redox processes, particularly the mineralization of resistant organic molecules., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

A mild and efficient route for the synthesis of conjugated trienes via nitroethane-mediated ring contraction of 2-oxobenzo[h]chromenes/2H-pyran-2-ones followed by decarboxylative rearrangement of the obtained spirobutenolides and butenolides is described. The (E)-isomer of trienes was obtained by step-wise and one-pot approaches from 2-oxobenzo[h]chromenes. Butenolides 4a-l as new substrates have been developed for the construction of trienes. The mixture of the (E)- and (Z)-isomers of spirobutenolides undergoes decarboxylative rearrangement in the presence of sodium ethoxide as a base to yield the (E)-isomer of trienes, while the (E)-isomer of butenolides reacts to give a mixture of (2E,4E)- and (2E,4Z)-isomers of trienes in an almost steady ratio of 45 : 55 or 1 : 1.2. The structure and geometry of the obtained butenolides and trienes were confirmed by single-crystal X-ray analysis.

The peroxisome proliferator-activated receptors (PPAR-α, PPAR-β/δ, and PPAR-γ) are members of the nuclear receptor super-family, acting as ligand-inducible transcription factors and play crucial roles in glucose and lipid metabolism. These are a well-known receptor for diabetic therapy, not only influence the cardiovascular systems but are also expressed in many human solid tumors. For atherosclerosis, inflammation, and hypertension, the PPARs are considered as important therapeutic targets. Furthermore, it has been suggested that careful designing of partial agonists for PPARs, may show improvement with the side effects and also increase the therapeutic value for different diseases as cancer, inflammation and cardiovascular etc. This review summaries structural features of PPAR receptors, illustrates the method of PPAR modulator design, then analyzes recent dual- and pan-agonist with different therapeutic outcomes of the receptor to be used as a target for drugs in future. The advances in PPARs antagonists, their classification and structure-activity relationship are also summarized., (Copyright © 2019 Elsevier Masson SAS. All rights reserved.)

Background: Since deficit of acetylcholine has been evidenced in the Alzheimer's disease (AD) patients, cholinesterase inhibitors are currently the most specified drug category for the remediation of AD., Method: In the present study, 16 compounds (1-16) with dicarbonyl skeletons have been synthesized and tested for their inhibitory potential in vitro against AChE and BChE using ELISA microtiter plate assays at 100 μg/mL. Since metal accumulation is related to AD, the compounds were also tested for their metal-chelation capacity., Results and Conclusion: All the investigated dicarbonyl compounds exerted none or lower than 30% inhibition against both cholinesterases, whereas compounds 2, 8 and 11 showed 37, 42, 41% of inhibition towards BChE, being the most active. The highest metal-chelation capacity was observed with compound 8 (53.58 ± 2.06%). POM and DFT analyses are in good harmonization with experimental data., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

Background: Cholinesterase family consists of two sister enzymes; acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) which hydrolyze acetylcholine. Since deficit of acetylcholine has been evidenced in patients of Alzheimer's disease (AD), cholinesterase inhibitors are currently the most prescribed drugs for the treatment of AD., Objective: our aim in this article was to investigate the inhibitory potential of five known compounds (2-6) with spiro skeleton against AChE and BChE using ELISA microplate assays. In addition to their ChE inhibitory effect, their physico-chemical properties were also calculated. Moreover, the present work aims at investigating the charge/geometrical effect of a hypothetical pharmacophore or bidentate site in a bioactive group, on the inhibition efficiency of spiro compounds 2-6 by using Petra/Osiris/ molinspiration (POM) and X-ray analyses., Method: In the present study, five compounds (2-6) with spiro skeleton have been synthesized and tested in vitro for their inhibitory potential against AChE and BChE using ELISA microtiter plate assays at 25 µg/mL., Results: Results revealed that three of the spiro compounds tested exert more than 50% inhibition against one of cholinesterases. Compound 5 displayed 68.73 ± 4.73% of inhibition toward AChE, whereas compound 6 showed 56.17 ± 0.83% of inhibition toward BChE; these two previously synthesized compounds have been the most active hits., Conclusions: Our data obtained from screening of compounds 2-6 against the two cholinesterases indicate that three of these show good potential to selectively inhibit AChE or BChE. Spiro compounds 2, 5, and 6 exhibited the most potent activity of the series against AChE or BChE with inhibition values in the range 55-70%., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.)

The structural-functional regulation of enzymes by the administration of an external stimulus such as light could create photo-switches that exhibit unique biotechnological applications. However, molecular recognition of small ligands is a central phenomenon involved in all biological processes. We demonstrate herein that the molecular recognition of a photochromic ligand, dihydroindolizine (DHI), by serine protease α-chymotrypsin (CHT) leads to the photo-control of enzymatic activity. We synthesized and optically characterized the photochromic DHI. Light-induced reversible pyrroline ring opening and a consequent thermal back reaction via 1,5-electrocyclization are responsible for the photochromic behavior. Furthermore, DHI inhibits the enzymatic activity of CHT in a photo-controlled manner. Simultaneous binding of the well-known inhibitors 4-nitrophenyl anthranilate (NPA) or proflavin (PF) in the presence of DHI displays spectral overlap between the emission of CHT-NPA or CHT-PF with the respective absorption of cis or trans DHI. The results suggest an opportunity to explore the binding site of DHI using Förster resonance energy transfer (FRET). Moreover, to more specifically evaluate the DHI binding interactions, we employed molecular docking calculations, which suggested binding near the hydrophobic site of Cys-1-Cys-122 residues. Variations in the electrostatic interactions of the two conformers of DHI adopt unfavorable conformations, leading to the allosteric inhibition of enzymatic activity.

A new precursor 2-(1-cyano-2,2-bis(methylthio)vinyl)benzonitrile has been synthesized by the reaction of 2-cyanomethylbenzonitrile, carbon disulfide and methyl iodide under basic conditions. The reaction of 2-(1-cyano-2,2-bis(methylthio)vinyl)benzonitrile with various functionalized aryl/heteroaryl methyl ketones or acetone under basic conditions afforded 4-amino-3-aroyl/heteroaroyl/acetyl-2-methylsulfanylnaphthalene-1-carbonitriles in good yields through a (5C + 1C) annulation strategy; this involves sequential intermolecular, followed by intramolecular, C-C bond formation reactions. The structure of the product was confirmed by single crystal X-ray crystallography.