Design, synthesis, biological evaluation and molecular docking studies of quinoline-anthranilic acid hybrids as potent anti-inflammatory drugs.

Despite the high global prevalence, rheumatoid arthritis lacks a satisfactory treatment. Hence, the present study is undertaken to design and synthesize novel anti-inflammatory compounds. For this, quinoline and anthranilic acid, two medicinally-privileged moieties, were linked by pharmacophore hybridization, and following their computational assessments, three hybrids 5a-c were synthesized in good over all yields.

Synthesis, characterization, and BSA binding studies of newfangled 2-phenylacetohydrazide derivatives.

Five 2-phenylacetohydrazide derivatives (BPAH = '-benzylidene-2-phenylacetohydrazide, HBPAH = '-(2-hydroxybenzylidene)-2-phenylacetohydrazide), PPAH = 2-phenyl--3-phenylallylideneacetohydrazide, FMPAH = -(furan-2-ylmethylene)-2-phenylaceto hydrazide and EPAH = -ethylidene-2-phenylacetohydrazide were synthesized by the condensation of 2-phenylacetohydrazide with the corresponding aldehyde. The synthesized compounds were characterized by FTIR, 1D, and 2D NMR spectroscopy. The structure of the BPAH and PPAH were analyzed by single crystal X-ray diffraction analysis and in both crystallized compounds, the molecules adopted geometry around the -C[bond, double bond]N- (imine) functional group.

Synthesis, structure elucidation, SC-XRD/DFT, molecular modelling simulations and DNA binding studies of 3,5-diphenyl-4,5-dihydro-1-pyrazole chalcones.

Deoxyribonucleic acid (DNA) acts as the most important intracellular target for various drugs. Exploring the DNA binding interactions of small bioactive molecules offers a structural guideline for designing new drugs with higher clinical efficacy and enhanced selectivity. This study presents the facile synthesis of pyrazoline-derived compounds by reacting substituted chalcones with hydrazine hydrate using formic acid.

Enhancing the Photovoltaic Properties via Incorporation of Selenophene Units in Organic Chromophores with A-π-A-π-A Configuration: A DFT-Based Exploration.

Currently, polymer organic solar cells (POSCs) are widely utilized due to their significant application, such as low-cost power conversion efficiencies (PCEs). Therefore, we designed a series of photovoltaic materials ( and ) by the incorporation of selenophene units ( = 1-7) as π-spacers by considering the importance of POSCs. Density functional theory (DFT) calculations were accomplished at MPW1PW91/6-311G (d, p) functional to explore the impact of additional selenophene units on the photovoltaic behavior of the above-mentioned compounds.

Polymer Membranes of Zeolitic Imidazole Framework-8 with Sodium Alginate Synthesized from ZIF-8 and Their Application in Light Gas Separation.

The potential of nanocomposite membranes (NCMs) prepared by the sodium alginate polymer and embedded with synthesized zeolitic imidazole framework-8 (ZIF-8) as fillers having microporous structure in the application of separation of gaseous mixture generated by the process of methane reforming was assessed. ZIF-8 crystals were created through hydrothermal synthesis, with sizes varying from 50 to 70 nm. NCMs were prepared with a 15% filler loading, i.

Chitosan-Cu Catalyzed Novel Ferrocenated Spiropyrrolidines: Green Synthesis, Single Crystal X-ray Diffraction, Hirshfeld Surface and Antibacterial Studies.

Chitosan-bounded copper (chitosan-Cu) was introduced for green synthesis of novel ferrocenated spiropyrrolidine hybrids, namely 3'-(4-.bromobenzoyl)-5'-(4-hydroxybenzyl)-4'-ferrocenylspiro[indoline-3,2'-pyrrolidin]-2-one and 3'-(4-bromobenzoyl)-4'-ferrocenylspiro[indoline-3,2'-pyrrolidin]-2-one, in good yield. A one-pot three-component 1,3-dipolar cycloaddition reaction was employed for the formation of spiropyrrolidines from 1-(4-bromophenyl)-ferrocene-prop-2-en-1-one and azomethine ylides, which were developed in situ from tyrosine, glycine, and isatin, respectively.

Synthesis, spectroscopic, SC-XRD/DFT and non-linear optical (NLO) properties of chromene derivatives.

In the present study, we reported the efficient synthesis of novel, heterocyclic, coumarin-based pyrano-chromene derivatives, 2-amino-8-methyl-5-oxo-4-[2-(2-oxo-2-chromen-3-ylmethoxy)-phenyl]-4,5-pyrano[3,2-]chromene-3-carbonitrile (4a) and 2-amino-8-methyl-5-oxo-4-[2-(2-oxo-2-chromen-3-ylmethoxy)-phenyl]-4,5-pyrano[3,2-]chromene-3-carboxylic acid methyl ester (4b). The chemical structures of synthesized compounds were resolved by employing various spectroscopic techniques like UV-Vis, FT-IR, H & C NMR, and single crystal X-ray diffraction (SC-XRD) analysis. The compounds; 4a and 4b, with appealing π-bonded skeleton were further analyzed in terms of their electronic and structural aspects using an integral approach of density functional theory (DFT) and time-dependent DFT (TD/DFT).

Chitosan Catalyzed Novel Piperidinium Dicoumarol: Green Synthesis, X-ray Diffraction, Hirshfeld Surface and DFT Studies.

The novel piperidinium dicoumarol has been synthesized by the reaction of 3-formylchromone, 4-hydroxycoumarin, and piperidine under chitosan catalyzed solvent-free green conditions. FT-IR and NMR spectroscopy established the structure of dicoumarol, which was further confirmed by a single X-ray diffraction study. The single diffraction study has revealed the hydrogen bonding interactions, which were further validated by Hirshfeld surface analysis.

Enriching NLO efficacy designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach.

Non-fullerene (NF)-based compounds have attracted much attention as compared to fullerene-based materials because of their promising optoelectronic properties, lower synthetic cost and greater stability. Usually, the end-capped groups have a promising impact in magnifying the nonlinear optical (NLO) characteristics in the non-fullerene molecules. Based on this, a series of new NLO active non-fullerene molecules (NFAD2-NFAD6) have been established.

Influence of Peripheral Modification of Electron Acceptors in Nonfullerene (O-IDTBR1)-Based Derivatives on Nonlinear Optical Response: DFT/TDDFT Study.

Fullerene-based organic compounds have been reported as useful materials with some limitations; nonetheless, fullerene-free compounds are primarily considered to be the most substantial materials for the development of modern technology. Therefore, in this study, a series of compounds (-) having an Aπ-D architecture were designed for the first time from a synthesized nonfullerene () compound by changing different acceptor groups. The synthesized nonfullerene () compound and its designed derivatives were optimized with frequency analyses at the M06/6-311G(d,p) level.

Exploration of the Intriguing Photovoltaic Behavior for Fused Indacenodithiophene-Based A-D-A Conjugated Systems: A DFT Model Study.

Many researchers are engaged nowadays in developing efficient photovoltaic materials to accomplish the demand of modern technology. Nonfullerene small molecular acceptors (NF-SMAs) show potential photovoltaic performance, accelerating the development of organic solar cells (OSCs). Herein, the first theoretical designing of a series of indacenodithiophene-based (-) acceptor chromophores was done by structural tailoring with various well-known acceptors from the recently synthesized molecule.

Donor moieties with D-π-a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores.

Herein, a series of non-fullerene-based substantial chromophores (FHD1-FHD6) with a D-π-A framework was designed from a synthesized non-fullerene compound (FH) structural tailoring with various donor moieties. The FH and its designed derivatives were optimized with frequency analysis at the M06/6-311G (d,p) level to confirm their true minima on potential energy surfaces. These optimized geometries were utilized to perform further analyses, such as absorption, natural bonding orbital (NBO), frontier molecular orbital (FMO), and nonlinear orbital (NLO) analyses at the aforesaid level.

Design, synthesis, crystal structure, cytotoxicity evaluation, density functional theory calculations and docking studies of 2-(benzamido) benzohydrazide derivatives as potent AChE and BChE inhibitors.

A series of hydrazone derivatives of 2-(benzamido) benzohydrazide was designed, synthesized, and characterized utilizing FTIR, NMR and UV spectroscopic techniques along with mass spectrometry. Compound 10 was also characterized through X-ray crystallography. These synthesized compounds were assessed for their potential as anti-Alzheimer's agents by checking their AChE and BChE inhibition properties by analysis.

Synthesis of Crystalline Fluoro-Functionalized Imines, Single Crystal Investigation, Hirshfeld Surface Analysis, and Theoretical Exploration.

This investigation is focused on the synthesis of two halo-functionalized crystalline Schiff base (imine) compounds: ()-2-methoxy-6-(((3-(trifluoromethyl)phenyl)imino)methyl)phenol () and ()-1-(((2-fluorophenyl)imino)methyl)naphthalen-2-ol () by the condensation reaction of substituted benzaldehydes and substituted aniline. The crystal structures of and were determined unambiguously by single-crystal X-ray diffraction (SC-XRD) studies. Intermolecular interactions and the role of fluorine atoms in the stabilization of the crystal packing are explored for both compounds using Hirshfeld surface analysis.

DNA binding and cleavage, BRCA1 gene interaction, antiglycation and anticancer studies of transition metal complexes of sulfonamides.

A series of 4-((4-methylphenylsulfonamido)methyl)cyclohexanecarboxylic acid (NaMSCCA) transition metal complexes [Cu(II), Zn(II), Ni(II), Mn(II), and Co(II)] have been synthesized by precipitation method. The characterization was done by physical techniques, FT-IR spectroscopy, mass spectrometry, and NMR spectroscopy. The molecular structures of nickel (II) AZ-3 and cobalt (II) AZ-5 complexes were determined by the X-ray diffraction technique and found to crystallize in the triclinic space group P-1.

Synthesis and Characterization of Microwave-Assisted Copolymer Membranes of Poly(vinyl alcohol)-g-starch-methacrylate and Their Evaluation for Gas Transport Properties.

Poly(vinyl alcohol) (PVA) is an excellent membrane-forming polymer and can be modified with potato starch and methyl acrylate monomers to obtain copolymers with improved physical and chemical properties. The study presents the synthesis of poly(vinyl alcohol)-g-starch-poly(methyl acrylate) PVA-g-St-g-PMA copolymers using microwave irradiation technique and potassium persulfate initiator. Solution casting and solvent evaporation methods were adopted for the fabrication of polyvinyl alcohol-g-starch-acrylamide composite membranes.

Investigation of Solution Behavior of Antidepressant Imipramine Hydrochloride Drug and Non-Ionic Surfactant Mixture: Experimental and Theoretical Study.

In this paper, the interaction of imipramine hydrochloride (IMP, antidepressant drug) and a non-ionic surfactant Triton X-100 (TX-100) mixture in five different ratios through the tensiometric method in different solvents (aqueous/0.050 mol·kg aqueous NaCl/0.250 mol·kg aqueous urea (U)) were examined thoroughly at a temperature of 298 K.

Sulfonamide Derived Esters: Synthesis, Characterization, Density Functional Theory and Biological Evaluation through Experimental and Theoretical Approach.

A series of new solid esters was synthesized by using greener chemistry strategy involving simple reaction of an alcohol with sulfonamide ligand. Characterization study of these methyl (1), ethyl (2) isopropyl (3) and n-butyl (4) ester of 4-((4-chlo-rophenylsulfonamido)methyl)cyclohexanecarboxylic acid was done by using FTIR, NMR mass spectrometry and X-ray crystallography. The compounds were optimized with Gaussian software according to basis set B3LYP/6-31G(d,p) and their different parameters related to structure were calculated.

Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells.

Star-shaped three-dimensional (3D) twisted configured acceptors are a type of nonfullerene acceptors (NFAs) which are getting considerable attention of chemists and physicists on account of their promising photovoltaic properties and manifestly promoted the rapid progress of organic solar cells (OSCs). This report describes the peripheral substitution of the recently reported highly efficient 3D star-shaped acceptor compound, STIC, containing a 2-(3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (IC) end-capped group and a subphthalocyanine (SubPc) core unit. The 3D star-shaped SubPc-based NFA compound STIC is peripherally substituted with well-known end-capped groups, and six new molecules () are quantum chemically designed and explored using density functional theory (DFT) and time-dependent DFT (TDDFT).

N-Trifluoroacetylated pyrazolines: Synthesis, characterization and antimicrobial studies.

A series of N-trifluoroacetyl-2-pyrazolines have been synthesized via cyclization of chalcones in the presence of trifluoroacetic acid and hydrazine as a base. The method used for the preparation of pyrazolines was found to be an efficient one as all of the compounds were obtained in good yield (up to 79%). Various spectroscopic techniques established the structures and additionally corroborated the compounds 2a and 2e by single crystal X-ray.

The synthesis and application of ()-'-(benzo[]dioxol-5-ylmethylene)-4-methyl-benzenesulfonohydrazide for the detection of carcinogenic lead.

In this study, noble ligands of ()-'-(benzo[]dioxol-5-ylmethylene)-4-methyl-benzenesulfonohydrazide (BDMMBSH) were prepared a simple condensation method using benzo-[][1,3]-dioxole carbaldehyde, benzenesulfonylhydrazine (BSH), and 4-methyl-benzenesulphonylhydrazine (4-MBSH) in good yield, which were crystallized in acetone, EtOAc, and EtOH. The BDMMBSH derivatives were characterized using different spectroscopic techniques, such as H-NMR, C-NMR, FTIR, and UV-Vis spectroscopy, and their crystal structures were analyzed using the single crystal X-ray diffraction method (SCXRDM). Subsequently, the BDMMBSH compounds were used for the significant detection of the carcinogenic heavy metal ion, lead (Pb), a reliable electrochemical approach.

Environment Friendly Synthesis of N'-(1,3-Diphenylallylidene)-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbohydrazides: Crystal Structure and Their Anti-oxidant Potential.

An environment friendly synthesis of novel hybrid pharmacophores derived from synergism of nalidixic acid and 1,3-diphenylprop-2-en-1-ones is described. Percent yield and reaction times of microwave assisted reactions have been compared with the reactions carried out under conventional reaction conditions which show marked decrease in reaction times and significant increase in yields. Besides, anti-oxidant potential of the synthesized hybrid compounds was evaluated and some of the compounds showed marked ascorbic acid equivalence Ferric reducing anti-oxidant power (FRAP) and metal chelating capacities.

Synthesis, X-ray crystal and monoamine oxidase inhibitory activity of 4,6-dihydrobenzo[c]pyrano[2,3-e][1,2]thiazine 5,5-dioxides: In vitro studies and docking analysis.

We report the synthesis and biological evaluation of two new series of 2-amino-6-benzyl-4-phenyl-4,6-dihydrobenzo[c]pyrano[2,3-e][1,2]thiazine-3‑carbonitrile 5,5-dioxides and 2-amino-6-methyl-4-phenyl-4,6-dihydrobenzo[c]pyrano[2,3-e][1,2]thiazine-3‑carbonitrile 5,5-dioxides. The synthetic methodology involves a multistep reaction starting with methyl anthranilate which was coupled with methane sulfonyl chloride. The product of the reaction was subjected to N-benzylation and N-methylation reactions followed by ring closure with sodium hydride resulting in the formation of respective 2,1-benzothiazine 2,2-dioxides.

Hybrid compounds from chalcone and 1,2-benzothiazine pharmacophores as selective inhibitors of alkaline phosphatase isozymes.

Chalcones and 1,2-benzothiazines are two important classes of bioactive compounds, each scaffold endowed with diverse pharmacological activities. Combining both of these pharmacophores in a single molecule was aimed to yield multi-modal agents. Herein, we report a series of hybrid compounds 3a-3o derived from chalcones and 1,2-benzothiazine cores.