The compound, 2-(4-Chlorophenyl)-N'-(2-(quinoline-8-yloxy)acetyl acetohydrazide (QAH3), was synthezised in good yield from 2-(Quinoline-8-yloxy)acetohydrazide (1), with 2-(4-Chlorophenyl)acetic acid (2). The crude product obtained was recrystallized and elucidated by spectroscopic techniques (IR, HNMR and LC-MS), the 3D structure was confirmed by single crystal X-ray diffraction (XRD) studies. The XRD analysis shows that the compound crystallizes in the monoclinic crystal system with the space group Cc. Supramolecular architecture revealed the stability of molecules and crystal packing upon N-H...O, C-H...O, and C-H...pi interactions. The threedimensional Hirshfeld surfaces associated with two-dimensional fingerprint plots have confirmed the N-H...O, CH...O intermolecular interactions. An energy framework calculation is used to estimate the different intermolecular interactions where dispersion energy dominates over all others. The Egap found to be 4.478 eV and related reactivity parameters of the compound were studied. In vitro studies confirmed that QAH3 significantly inhibited vascular endothelial growth factor receptor II (VEGFR-2) with an IC50 value of 10.54 +/- 0.12 mu M, compared to quercetin, the pharmaceutical reference standard, which demonstrated an IC50 of 4.50 +/- 0.05 mu M. Furthermore, the anti-cancer activity was confirmed by an in silico modelling study that targeted the angiogenesis of the VEGFR-2 receptor with good a binding affinity of -9.43 kcal/mol. This research not only propels molecular science forward but also offers potential for diverse applications, especially in drug design. The study's significance lies in its comprehensive exploration of the pharmacological potential of Quinoline Acetohydrazide using a multidisciplinary approach. We have extensively investigated the structural and biological properties of these molecules by combining synthesis, quantum theory, molecular electrostatics, and density functional theory (DFT) computations. This investigation has provided valuable insights that could lead to significant advancements in molecular science and drug development. Noncovalent interactions study shows the steric and van der Waals interactions exist between chlorobenzene and quinoline rings. MEP analysis shows that the chemical reactive sites are observed around oxygen and hydrogen atoms. Moreover, the molecular docking investigations elucidate the compound's interaction with several biological targets. The significant binding affinities observed for these targets highlight the potential therapeutic relevance of the synthesized compound in treating diverse diseases.

Drug design, also known as rational drug design, is a methodical procedure that seeks to discover and develop novel chemicals with therapeutic potential. The process entails the identification and modification of molecular structures that can efficiently interact with biological targets in order to achieve a desired therapeutic effect. The title compound, 1-([3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl)-3-phenyl-1,2-dihydroquinoxalin-2one ODQ (c), was synthesized with good yield by adding the solution of 1-allyl-3-phenylquinoxalin-2(1H)-one and 4-chlorobenzaldehyde oxime in dichloromethane. This mixture was then mixed with an excess of aqueous sodium hypochlorite solution while stirring at 0-5 degrees C. The resulting mixture was dried to obtain a crude product. The structure of the compound was confirmed by NMR and LC-MS spectra. The single-crystal X-ray studies conform to the 3D structure of the molecule. The molecule crystallizes in the triclinic system with the space group P-1. Hirshfeld surface analysis confirms the intermolecular interactions of the type C-H...O and C-H...N contacts. DFT calculations were performed to determine the electronic properties of the molecule. MEP analysis predicts the chemical reactive sites around oxygen and nitrogen atoms. This investigation has provided valuable insights that could drive significant advancements in molecular science and drug design. Additionally, the molecular docking studies elucidated the compound's interactions with various biological targets. The notable binding affinities observed for these targets highlight the potential therapeutic relevance of the synthesized compound across a range of disease conditions.

The nitrogen containing heterocyclic and chalcones moiety widely recognized as favorable combination of diagnostic and therapeutic facilities in medicinal chemistry. In particular, indole analogs play a very important medicinal role in pharmacology activities, hence, drugs like pindolol, indomethacin, oxypertine, ellipticine, arbidol and ate viridine are well known in market. In this view, the title compounds 4(a-j) were synthesized in good yield. The purified compounds were explained by spectroscopic procedures (FT-IR, 1H NMR, 13CNMR, and LC-MS), and lastly, all synthetic compounds have in-vitro efficacy assessed against the HeLa human cervical cancer and MCF-7 human breast cancer cell lines, and their efficacy was compared to that of the well-known anticancer drug methotrexate (Methotrexate). Compounds 4a, 4b, 4c, and 4e from the series (4a-j) demonstrated the most notable inhibitory activity. The cytotoxicity evaluation of these newly synthesized compounds revealed that 4a, 4b, 4c, and 4e were the most toxic to HeLa cells, with IC50 values for growth inhibition of 20.41 +/- 3.14, 23.54 +/- 3.27, 24.77 +/- 2.14, and 26.10 +/- 1.58, respectively. These compounds exhibited an even stronger growth-inhibitory effect on MCF-7 cells, with IC50 values of 18.84 +/- 2.69, 19.45 +/- 3.14, 22.83 +/- 2.68, and 21.80 +/- 1.68, respectively. In comparison, methotrexate (Methotrexate) showed IC50 values of 28.29 +/- 1.0 for HeLa cells and 45.08 +/- 2.61 for MCF-7 cells. Additionally, compounds 4a, 4b, 4c, and 4e played a crucial role in interacting with the catalytic domain of PDE3, demonstrating IC50 values for PDE3A inhibition of 8.05 +/- 1.27, 7.55 +/- 2.14, 15.09 +/- 1.54, and 17.12 +/- 3.14, respectively. These results are compared with Cilostazol, a known PDE inhibitor, which exhibited an IC50 of 0.00368 +/- 3.14. In-silico studies revealed that compounds (4a, 4b, and 4c) are comparatively very efficient in binding with PDE3A which was further validated with MMGBSA and MDSs.

This study explores the pharmacological potential of chalcones through a multidisciplinary approach, including synthesis, quantum theory, molecular electrostatics, and density functional theory (DFT) calculations. The synthesized compound, analyzed via single crystal X-ray diffraction, crystallized in the triclinic system (space group P-1) with C–H⋯O interactions stabilizing its structure. Hirshfeld surface analysis confirms these interactions, with H–H contacts dominating (45.1 %). Molecular electrostatics analysis reveals charge distribution, and a 3.10 eV HOMO-LUMO energy gap indicates bioactivity. Molecular docking identifies the compound (3a) showed a maximum Gscore of HTNF-α (−9.81 kcal/mol); Tubulin (−7.96 kcal/mol); COX2 (−7.88 kcal/mol), EGFR (−6.72 kcal/mol), and VEGFR1(-2.50 kcal/mol). Where compound (3c) showed maximum binding at the putative binding site with dock scores for VEGFR2 (−9.24 kcal/mol). This research not only advances molecular science but also holds promise for diverse applications, including drug design. The significance of this study lies in its comprehensive exploration of the pharmacological potential of chalcones using a multidisciplinary approach. Through the integration of synthesis, quantum theory, molecular electrostatics, and density functional theory (DFT) calculations, we have extensively explored the structural and biochemical characteristics of these compounds. This investigation has revealed valuable insights that have the potential to lead to significant advancements in the fields of molecular science and drug design. Moreover, the molecular docking studies shed light on the compound's interaction with various biological targets. The significant binding affinities observed for these targets underscore the potential therapeutic relevance of the synthesized compound in diverse disease conditions.

A number of conditions and factors can cause the transformation of normal cells in the body into malignant tissue by changing the normal functions of a wide range of regulatory, apoptotic, and signal transduction pathways. Despite the current deficiency in fully understanding the mechanism of cancer action accurately and clearly, numerous genes and proteins that are causally involved in the initiation, progression, and metastasis of cancer have been identified. But due to the lack of space and the abundance of details on this complex topic, we have emphasized here more recent advances in our understanding of the principles implied tumor cell transformation, development, invasion, angiogenesis, and metastasis. Inhibition of angiogenesis is a significant strategy for the treatment of various solid tumors, that essentially depend on cutting or at least limiting the supply of blood to micro-regions of tumors, leading to pan-hypoxia and pan-necrosis inside solid tumor tissues. Researchers have continued to enhance the efficiency of anti-angiogenic drugs over the past two decades, to identify their potential in the drug interaction, and to discover reasonable interpretations for possible resistance to treatment. In this review, we have discussed an overview of cancer history and recent methods use in cancer therapy, focusing on anti-angiogenic inhibitors targeting angiogenesis formation. Further, this review has explained the molecular mechanism of action of these anti-angiogenic inhibitors in various tumor types and their limitations use. In addition, we described the synergistic mechanisms of immunotherapy and anti-angiogenic therapy and summarizes current clinical trials of these combinations. Many phase III trials found that combining immunotherapy and anti-angiogenic therapy improved survival. Therefore, targeting the source supply of cancer cells to grow and spread with new anti-angiogenic agents in combination with different conventional therapy is a novel method to reduce cancer progression. The aim of this paper is to overview the varying concepts of cancer focusing on mechanisms involved in tumor angiogenesis and provide an overview of the recent trends in anti-angiogenic strategies for cancer therapy.

This study investigates the use of halogen bonding to enhance the effectiveness of short-circuit current density (J(SC)) in dye-sensitized solar cells (DSSCs). To improve the performance of DSSCs, two dyes, SQI-Br and SQI-I, based on halogen atom-functionalized unsymmetrical squaraine dyes, were designed. These dyes were tested in DSSCs using iodolyte electrolytes (Z-50 and Z-100), and their performance was further improved by the introduction of chenodesoxycholic acid (CDCA). While both dyes exhibited unique photovoltaic characteristics without CDCA, a significant improvement was observed when three equivalents of CDCA were added. The most favorable results were achieved with the SQI-I dye, three equivalents of CDCA, and iodolyte Z-100, resulting in an efficiency of 6.74%, V-OC of 0.694 V, and a short-circuit current density of 13.67 mA/cm(2) of DSSCs. This enhanced performance can be attributed to the presence of a sigma-hole, which strengthens the interaction between the electrolyte and the dyes on the TiO2 substrate, thereby facilitating dye regeneration.

Nanometal oxides have attracted considerable research interest because of the widespread applications in which nanomaterials can be synthesised in various oxide forms that can adopt various structural geometries with unique electronic band structures. Additionally, nanometal oxides provide unique features imputed to quantum confinement effects that stimulate changes in their optical, electrical, and optoelectronic behaviours. Meanwhile, introducing such nanometal oxides into host polymeric materials enables the formation of advanced polymeric nanocomposites with versatile properties. Even so, the utilisation of such nanocomposites in diverse potential applications requires a fundamental understanding of their inherent material functionalities. Therefore, this document aims to demonstrate the importance of polymer nanocomposites with a special focus on the impact of nanometal oxides to enhance the optical and electrical behaviours of polymer composites for advanced optoelectronic and energy storage applications.

Nanomaterials have unique physicochemical properties compared to their bulk counterparts. Besides, biologically synthesized nanoparticles (NPs) have proven superior to other methods. This work aimed to biosynthesize zinc oxide (ZnO) NPs using an aqueous extract of Lepidium sativum seed. The obtained ZnO NPs were characterized by X-ray diffraction, scanning electron microscopy, Fourier transform infrared, and ultraviolet-visible spectroscopy. The in vitro antibacterial activity of ZnO NPs against Gram-positive (S. aureus) and Gram-negative (E. coli) bacteria was assessed using the disk diffusion technique. The hemolytic impact was quantified spectrophotometrically. The results indicated a 24.2 nm crystallite size, a hexagonal structure phase, and a 3.48 eV optical bandgap. Antibacterial studies revealed a dose-dependent response with comparable activity to the standard drug (gentamicin) and higher activity against S. aureus than E. coli, e.g., the zone of inhibition at 120 mg/mL was 23 ± 1.25 and 16 ± 1.00 mm, respectively. The hemolysis assay showed no potential harm due to ZnO NPs toward red blood cells if utilized in low doses. As a result, it could be concluded that the reported biogenic method for synthesizing ZnO NPs is promising, resulting in hemocompatible NPs and comparable bactericidal agents.

Bismuth ferrite (BiFeO3) is regarded as an important ABO3 perovskite in the areas of energy storage and electronics. A high-performance novel MgBiFeO3-NC nanomagnetic composite (MBFO-NC) electrode was prepared using a perovskite ABO3-inspired method as a supercapacitor for energy storage. The electrochemical behavior of the perovskite BiFeO3 has been enhanced by magnesium ion doping in the basic aquatic electrolyte as the A-site. H2-TPR revealed that the doping of Mg2+ ions at the Bi3+ sites minimizes the oxygen vacancy content and improves the electrochemical characteristics of MgBiFeO3-NC. Various techniques were used to confirm the phase, structure, surface, and magnetic properties of the MBFO-NC electrode. The prepared sample showed an enhanced mantic performance and specific area with an average nanoparticle size of ∼15 nm. The electrochemical behavior of the three-electrode system was shown by cyclic voltammetry to have a significant specific capacity of 2079.44 F/g at 30 mV/s in 5 M KOH electrolyte. GCD analysis at a 5 A/g current density also showed an enhanced capacity improvement of 2159.88 F/g, which is 3.4× higher than that of pristine BiFeO3. At the power density of 5284.83 W/kg, the constructed MBFO-NC//MBFO-NC symmetric cell showed an exceptional energy density of 730.04 W h/kg. The MBFO-NC//MBFO-NC symmetric cell was employed as a direct practical application of the electrode material to entirely brighten the laboratory panel, which had 31 LEDs. This work proposes the utilization of duplicate cell electrodes made of MBFO-NC//MBFO-NC in portable devices for daily use.

Plasticized solid polymeric electrolyte nanocomposites based on polyvinyl alcohol (PVA) incorporating Cs2CuO2 nanoparticles (NPs), electrolyte salt (LiClO4) and plasticizer (PC) were prepared via solution casting technique. The dynamic light-scattering histogram revealed that the prepared Cs2CuO2 NPs have a size in the range of 80-120 nm. The interaction between different components in PVA/Cs2CuO2/LiClO4-PC films (plasticized PVA-SPEs) were probed by FTIR, while the surface and structure were evaluated by SEM and XRD, which indicate to amorphous nature of plasticized PVA-SPEs. The thermal behavior of films was measured via TGA, where a partial decrease in the thermal stability of films was noticed with an increase of PC content in the PVA-SPEs. The highest conductivity achieved is 9.56X10-5 S/cm for PVA-SPEs containing 8wt% PC at 298K. The plasticized PVA-SPEs exhibited higher specific capacitance by two folds and photovoltaic efficiency by three folds compared to pure PVA matrix.

The appearance of resistant bacteria was found to reduce the efficiency of antimicrobial therapies with the current antibiotics, thereby increasing the need for more efficient drugs for the treatment of infections. A microbial infection affects tremendously to the human health and antimicrobials are one of the mainly successful forms of chemotherapy which saves the human population from the risk of infectious diseases. In this regard, the present study involves synthesis of transition metal complexes have often shown the immense antimicrobial activity. In this article, metal complexes were synthesized using different metals such as of Zn(II), Hg(II), Pt(II) and Pd(II), using Schiff's base derived from amino and carbonyl ligand. All the synthesized compounds were characterized using IR, NMR, and mass spectral data and also by UV–visible spectra, molar electric conductance, magnetic susceptibility and thermal studies. Moreover, the antimicrobial activities of metal complexes were demonstrated using both gram negative and gram positive bacteria. The synthetic series of title compounds 6a-d, the compounds 6c and 6d with platinum and palladium metal were found to be active. The complex 6c has shown excellent antimicrobial activity and the result was also confirmed by molecular docking.

This investigation delves into the potential use of halogen bonding to enhance both the short-circuit current (JSC) and overall efficiency of dye-sensitized solar cells (DSSCs). Specifically, we synthesized two distinct dyes, SQI-F and SQI-Cl, and characterized them using FT-IR, 1HNMR, 13C NMR, and mass spectroscopy. These dyes are based on the concept of incorporating halogen atoms within unsymmetrical squaraine structures with a donor–acceptor–donor (D-A-D) configuration. This strategic design aims to achieve optimal performance within DSSCs. We conducted comprehensive assessments using DSSC devices and integrated these synthesized dyes with iodolyte electrolytes, denoted as Z-50 and Z-100. Further enhancements were achieved through the addition of CDCA. Remarkably, in the absence of CDCA, both SQI-F and SQI-Cl dyes displayed distinct photovoltaic characteristics. However, through sensitization with three equivalents of CDCA, a significant improvement in performance became evident. The peak of performance was reached with the SQI-F dye, sensitized with three equivalents of CDCA, and paired with iodolyte Z-100. This combination yielded an impressive DSSC device efficiency of 6.74%, an open-circuit voltage (VOC) of 0.694 V, and a current density (JSC) of 13.67 mA/cm2. This substantial improvement in performance can primarily be attributed to the presence of a σ-hole, which facilitates a robust interaction between the electrolyte and the dyes anchored on the TiO2 substrate. This interaction optimizes the critical dye regeneration process within the DSSCs, ultimately leading to the observed enhancement in efficiency.

A great extent of nitrogen containing heterocyclic moiety comprising sulfur atom is recognized as a valuable combination of therapeutics in medicinal chemistry. In particular, thiazoles analogs play a very significant pharmacological role in many potent biological activities, hence drugs like tiazofurin, abafungin, meloxicam, fanetinole, sulphathiazole and thiamine are well known in market. The incorporation of the thiaazole ring can offer enhanced physical-chemical properties to show a wide scope of targets and diverse biological applications. In this view, the title compounds 7(a-j) were synthesized in good yield. The purified compounds were explained by spectroscopic procedures (FT-IR, 1H NMR, 13CNMR, and LC-MS), and lastly, Among the series of (7a-j), compound (7e) showed maximum selectivity for COX-2 with an IC50 of 8.68 & PLUSMN;0.31 & mu;M, and the rest of the compounds lies at just below the (7e) which reveals that this compound is quite effective for COX-1 rather than COX-2. The activity found in compound (7e) is attributable to the presence of electron releasing methyl group that has the strongest contact with the active site of H+/K+ ATPase in this study.

Overall, drug design is a dynamic and evolving field, with researchers constantly working to improve their understanding of molecular interactions, develop new computational methods, and explore innovative techniques for creating effective and safe medications. The process can involve steps such as the identification of targets, the discovery of lead compounds, lead optimization, preliminary testing, human trials, regulatory approval and finally post-marketing surveillance, all aimed at bringing a new drug from concept to market. In this article, the synthesis of the novel triazolequinoxalin (TZQ) 1-((1-hexyl-1H-1,2,3-triazol-5-yl)methyl)-3-phenylquinoxalin-2(1H)one (4) is reported. The structure has been identified with a variety of spectroscopic methods (1H, 13C NMR, and LC-MS) and finally, the structure has been determined by X-ray diffraction (XRD) studies. The TZQ molecule has crystallized in the monoclinic space C2/c group with unit cell dimensions a = 41.201(2) angstrom, b = 10.6339(6) angstrom, c = 9.4997(4) angstrom, beta = 93.904(4). The crystal structure is stabilized by intermolecular interactions (N-H MIDLINE HORIZONTAL ELLIPSIS O and N-H ... Cg) occurring within the molecule. The presence of these intermolecular interactions is evaluated through analysis of Hirshfeld surfaces (HS) and two-dimensional (2D) chemical fingerprints map. Additionally, energy frameworks were employed to identify the prevailing interaction energy influencing the molecular arrangement. Density Functional Theory (DFT) calculations were computed to

Angiogenesis is the formation of new blood vessels and capillaries from pre-existing blood vessels. In general, it plays an important role in the development of tumors, as tumors never grow beyond 2 to 3 mm without angiogenesis processes which supply the essential nutrient to the tumor. Therefore, blocking the angiogenesis process is one of the promising strategies to inhibit cancer cell growth. Metals are essential for several biochemical reactions in living organisms. It is a cellular component selected by nature to function in many biological processes. Metal complexes show a broad range of pharmacological activity and considerable efforts are made for the development of metal complexes as drugs. Encouraged by this information, the metal complexes of Cobalt(II), Nickel(II), Zinc(II), Cadmium(II), and Copper(II) derivative of N, N' Bis-(3,4,5-trimethoxy benzylidene)-benzene-1,2-diamine have been synthesized from o-phenylene diamine in the alcoholic medium. The metal complexes (M-1-M-5) were characterized using different techniques like H-1 NMR, Fourier-transform infrared spectral data, mass spectral data, thermo gravimetric studies, magnetic susceptibility data, molar conductance, ESR, and micro-elemental analysis. The result obtained from the characterization results reveals that all the metal complexes (M-1-M-5) obtained were square planar except one which was octahedral configuration. The DNA binding, cleavage and anti-angiogenesis activity shown by the complexes (M-1-M-5) were significantly better than the ligand. Also, complexes M-2 and M-3 showed the highest anti-angiogenic activity and decreasing intensity of lane as compared with other synthetic complexes. In-silico docking simulations predicted the anti-angiogenesis activity of the complexes against homo sapiens of VEGFR-2 and exhibited prominent interactions at the active site pocket region. Moreover, density functional theory (DFT) was applied to calculate HOMO-LUMO, energy gap, and other parameters under PBE1PBE functional with lanl2dz basis sets. (c) 2021 Elsevier B.V. All rights reserved.

A new series of flexible nanocomposite-solid polymer electrolyte (SPEs) in the form of poly(vinyl alcohol) (PVA) impregnated by core-shells polyaniline (PANI)-La2CuO4 (20:2 wt%) of nanofillers, 10 wt% LiClO4 as electrolyte and various amount 2, 4, 6, and 8 wt% of propylene carbonate, PC as plasticizer via solvent intercalation method. The obtained plasticized PVA-SPEs films were evaluated for their microstructural and morphological behaviors via X-ray diffraction (XRD), scanning electron microscopy (SEM), and Fourier transform infrared (FTIR) spectroscopy, respectively. The surface morphology of plasticized PVA-SPEs films illustrated the finer dispersion of inclusion fillers in the PVA matrix with increasing the dosage of PC content. FTIR spectra showed a reduction in the characteristic peaks of PVA in composite films and that denoted the interaction between PVA-OH and fillers. Optical findings exhibited higher absorbance of PVA-SPE in the visible region compared with pure PVA; in addition, the band-gap energy was reduced to 2.68 eV for PVA-SPE containing 8 wt% PC. The current-voltage characteristics showed a slight deviation for all PVA-SPE films denoting to non-ohmic behavior. Besides, the maximum ac-conductivity was found at 40.3 × 10−5 S/cm for PVA-SPE film containing 8 wt% PC with enhanced their specific capacitance by two folds compared with pure PVA. Mechanical testing showed that elongation at break has been increased attributed to increasing flexibility of polymeric segments with the increase in PC content.

The title compound 2-(4-chlorophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (3) has been achieved via a sequence of multistep synthesis processes in good yield started by 2-(4-chlorophenoxy)acetic acid (1) with 4-(4-methylphenyl)thiazol-2-amine (2) in dry dichloromethane followed by the addition of lutidine, and O-(benzotriazole-1-yl)-N,N,N',N'-tetramethyluroniumtetrafluoroborateas coupling agent in cold condition to accomplish (3) . The synthesized compound was elucidated by different spectroscopic techniques (NMR and LC-MS) and finally, the structure was confirmed by X-ray diffraction method. The title compound has crystallized in the orthorhombic crystal system with the space group Pca21. Density functional theory calculations were carried out to compare the computational values of (1) and (2) with (3) . The frontier molecular orbitals (HOMO-LUMO) and molecular electrostatic potential (MEP) of (3) were analyzed. In the crystal structure, intermolecular and intramolecular interactions were observed. Atom N12 represents the chiral center of (3) which is connected to four different groups. The stereochemistry of this molecule at N12 is S configuration. Hirshfeld surface studies and 2D fingerprint plots neatly quantify the interactions involved within the structure. Energy frameworks analysis for (3) were performed through different intermolecular interaction energies to understand the packing of molecules and to determine the type of the dominant energy. (C) 2021 Elsevier B.V. All rights reserved.

The hybrid triplex ZnBi2MoO7 NPs were synthesized via combustion method, and various amounts of NPs, viz. 2, 4, 8 wt%, are doped into particle-stabilizing PVA matrix using solution casting technique for structural, morphological and opto-electrical studies. The effect of ZnBi2MoO7 content on structural and morphological behaviours of nanocomposite films (NCs) has been established by FTIR and SEM. The photoresponse of NCs was derived by UV–visible spectroscopy. The optical findings revealed the band gap energy (Eg) was reduced from 5.34 to 3.78 eV, whereas refractive index increased from 1.17 to 2.14 for pure PVA and PVA/8 wt% ZnBi2MoO7, respectively, with retaining its optical transparency. Electrical properties of NC films were performed using LCR meter. Current (I)–voltage (V) data displayed dc-conductivity is increased with increasing NP content, and trends of I–V indicate the dominant Ohmic behaviour at voltage < 6 V, and above that Poole–Frenkel emission is the dominant conduction mechanism. Cyclic voltammetry (CV) demonstrated the NCs have electro-chemical stability in the range −1 to 6 V; however, the specific capacitance improved to 3.92 Fg−1 for PVA/8 wt% ZnBi2MoO7 NCs which is higher by twofold compared to pure PVA matrix. The flexible PVA/ZnBi2MoO7 films coupled with enhanced opto-electrical parameters may enable these NCs to explore their potential uses in waveguide technology and optical displacement devices.

A vast number of nitrogen heterocyclic derivatives comprising oxygen atom is considered as a valuable combination of therapeutic agents in curative chemistry. In particular, isoxazole, a five-member heterocyclic ring, is detected along with some of the marketed drugs such as danazol, flucloxacillin, dicloxacillin, cloxacillin, and valdecoxib which are known as an anti-inflammatory drug. The incorporation of the isoxazole ring can offer enhanced physical-chemical properties to show a wide scope of targets and diverse biological applications. In this view, the title compounds 5(a-h) were synthesized in good yield starting from different substituted benzaldehydes 1(a-h) and 2-acetyl furan (2) to afford chalcone derivatives 3(a-h). Further, compounds 3(a-h) refluxed with hydroxylamine hydrochloride to afford the title compounds 5(a-h). The purified compounds were explained by spectroscopic procedures (FT-IR, H-1 NMR, (CNMR)-C-13, and LC-MS), and lastly, the title compounds 5(a-h) were screened for COX-1, COX-2, LOX furthermore, anti-ulcer action. In-vitro, study reveals that compound (5f) is potent with the IC50 values 9.16 +/- 0.38 mu M (COX-2), 8.15 +/- 0.16 mu M (15-LOX), and 42.41 0.29 pg mL(-1) (anti-ulcer activity against H+/K+ ATPase) which are very close to the standard omeprazole. Besides, in-silico putative binding, possess of compound (5f) was studied by performing molecular docking and molecular dynamic along with ADME/Tox to evaluate its bioavailability and toxicity studies. (C) 2021 Elsevier B.V. All rights reserved.

Xanthine oxidase (XO) is an interesting target for the synergic treatment of several diseases such as gout, hypertension, type 2 diabetes, and kidney disease. Associated complication includes hyperuricemia, which is considered one of the most common metabolic lifestyle disorders worldwide. Overproduction and in-sufficient excretion of uric acid during purine metabolism results in the formation of uric acid crystals in kidneys, joints, and other tissues. Allopurinol and Febuxostat, a clinically available drug used to reduce XO activity and serum uric acid level, are demonstrated to produce adverse effects including gastrointestinal distress, hypersensitivity, and skin rash, raising safety concerns. Exploring newer and novel XO inhibitors with minimum or no side effects is the aim of the current study. [1,3,4]-Thaidiazole analogs (7a-j) scaf-fold plays an important role in the design of efficient and potent inhibitors. In the present work, (7a-j) were evaluated for their ability to inhibit XO and found that among the series compound (7i) is selected as the best compound for inhibition of XO. Further, cyclooxygenases (COXs) and 5-lipoxygenase (5-LOX), enzymes that generate biologically active lipid molecules termed eicosanoids, are considered inflamma-tory and play a vital role in inflammatory pathways in the human body. Apart from their relation with inflammation, the additional involvement of COX-2 enzyme with cancer activity was recently discovered. In some cancer types, the level of COX-2 enzyme is increased indicating that this enzyme could be a suitable target for cancer therapy. Based on these findings, we have synthesized some new novel [1,3,4]-thiadiazole analogous (7a-j) and tested them against XO, COX, and LOX. To gain insight into the activity of XO, COX, and LOX inhibition, molecular docking studies were carried out for XO, COX, and LOX enzymes utilizing the newly synthesized compounds (7a-j) , and the results inferred that among the synthesized series of [1,3,4]-thiadiazoles (7a-j) , the compound (7i) showed extremely good result in both In silico and evaluation studies of XO, COX, and LOX, which is in agreement with the experimental results. Fur-thermore, density functional theory (DFT) was applied to calculate HOMO-LUMO, energy gap, and other parameters under the hybrid exchange-correlation functional (B3LYP) with the triple split valence basis set (6-311G).(c) 2022 Elsevier B.V. All rights reserved.