Fabrication, structural inspection, stability studies in solution and DFT calculations of some novel complexes drived from 4-(Benzothiazol-2-yliminomethyl)-phenol ligand: Pharmaceutical applications supported by molecular docking approach

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141284 - 141284

Published: Jan. 1, 2025

Language: Английский

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Design, synthesis, and selective sensing of Sr2+ ions using fluorescent aryl acetamide sensors with computational and biological investigations

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1333, P. 141739 - 141739

Published: Feb. 17, 2025

Language: Английский

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Structural Characterization, XRD, DFT Calculations, Docking, Antimicrobial, Anticancer Applications, and Electrochemical Performance Studies of Some New Schiff Base Transition Metal Complexes

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(4)

Published: March 4, 2025

ABSTRACT The condensation of 3‐amino‐1H‐1,2,4‐triazole with 2‐benzoyl benzoic acid produced a novel Schiff base ligand (H 2 L). structure synthesized H L and its metal complexes [Co(II), Ni(II), Cu(II), Zr(IV)] were characterized by mass spectrometry, FT‐IR, 1 NMR, XRD, UV‐vis, ESR, TG‐DTG analyses also, supported computational approaches. FT‐IR spectral data showed that acts in tridentate mode through azomethine nitrogen, the nitrogen triazole, carboxylate group oxygen. XRD results indicated compounds polycrystalline monoclinic systems for L, Co(II), Cu(II) but orthorhombic Zr(IV) Ni(II) complexes. Coats–Redfern Horowitz–Metzger equations utilized. optical characteristics evaluated. From DFT, Δ E values our varied from 0.033 eV more reactive Co(II) complex to 0.109 less Zr(IV)complex compared (0.113 eV). Also, σ values, considered soft L. band gap ( g ) those DFT found be equivalent. metallic assessed their antibacterial activity as well antifungal activity. exhibited significant antimicrobial efficacy. evaluated cytotoxic against ATB‐37 colon cancer cell line. Notably, effects than other compounds. subjected molecular docking into TRK (PDB: 1t46), DHFR 2W9H), PaaABC 4IIT), NatB 5K04) predict or help interpretation cytotoxicity potential. electrochemical behavior complex–modified electrodes was cyclic voltammetry (CV), galvanostatic charge–discharge (GCD), impedance spectroscopy (EIS) measurements, all performed 6‐M KOH electrolyte. have much higher capacitance modified electrodes.

Language: Английский

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Synthesis, Characterization, Computational, and Photophysical Investigation of Novel Pyran‐Azo Bridged Benzothiazoles and Their Biological Studies

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(13)

Published: April 1, 2025

Abstract In this study, we reported the synthesis of novel heterocyclic azo dyes 4(a‐h) by conventional diazo‐coupling reaction 4‐hydroxy‐6‐methyl‐2‐pyrone with various benzothiazole amines. The molecular structures target molecules were precisely assessed using different spectroscopic (FT‐IR, NMR, and HRMS) studies. Through density functional theory (DFT) geometry, frontier orbitals, global reactivity parameters, electrostatic potential regions investigated to explore electronic properties dyes. in vitro antimycobacterial screening compounds was tested against M. tuberculosis , results showed that 4b 4e exhibited promising activity MIC 3.25 µg mL −1 . Compound significant S. aureus mutans values 0.0195 0.625 mg respectively. Compounds similar sensitivity fungal strain A. niger a silico docking study conducted receptor enoyl‐ACP reductase evaluate binding affinity compounds; derivatives highest scores −9.2 −9.1 kcal mol Furthermore, active low cytotoxicity, none them posed harm normal cells.

Language: Английский

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Synthesis, spectroscopic characterization, computational and electrochemical studies of sulfamethazine based azo dyes

Results in Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 102238 - 102238

Published: April 1, 2025

Language: Английский

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Ni(II) and Cu(II) Complexes With a Tridentate (O,N,O) Azo Dye Antipyrine‐Based Ligand: Synthesis, Spectral Characterization, Cytotoxicity, and In Silico Approaches

Applied Organometallic Chemistry, Journal Year: 2025, Volume and Issue: 39(5)

Published: April 8, 2025

ABSTRACT The manuscript describes the simple and facile synthesis of a new azo‐based ligand (E)‐4‐((5‐amino‐2‐hydroxyphenyl)diazenyl)‐1,5‐dimethyl‐2‐phenyl‐1,2‐dihydro‐3H‐pyrazol‐3‐one (AHAP), its coordination complexes (1–2) with various transition metals including nickel copper, respectively. each synthesized were characterized by using analytical techniques melting point, molar conductivities, magnetic susceptibilities, elemental analysis (CHN), FT‐Infrared, UV–Vis spectroscopy, mass spectra, 1 H 13 C NMR, FE‐SEM, XRD, thermal analysis. results showed that chelated in tridentate mode (O,N,O), leading to octahedral geometry toward present metal ions where Ni(II) Cu(II) exhibit outer sphere hybridization. calculated particle size values compounds reached 68.93, 71.52, 77.94 nm for ligand, Ni(II), chelates, respectively, applying Debye–Scherrer equation on XRD patterns. cytotoxicity Cu(III)‐complex (2) was evaluated an MTT cytotoxic study against lung cancer cell lines (A‐549) healthy human (HdFn). complex exhibited greater than A‐549 line. It is promising use create novel anticancer medications. Quantum chemical calculations solid carried out utilizing DFT B3LYP module. Furthermore, molecular docking studies conducted protein, associated FGFR1 (PDB: 5UR1), MOE 2015 program. most potent inhibitory effects receptor tyrosine kinase integral cellular growth differentiation. Additionally, silico ADMET predicted favorable pharmacokinetic toxicity profiles molecules, indicating oral drug‐like properties nontoxic nature.

Language: Английский

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Aromaticity monitoring during the donor-acceptor coordination of pyrosilicate, pyrophosphate, and pyrosulfate anions to a new designed anion receptor

Phosphorus, sulfur, and silicon and the related elements, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 10

Published: April 16, 2025

Language: Английский

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Theoretical Assignments of Vanadyl(II) Sulfate Complexes of Vitamin C, Vitamin B2, and Vitamin B3 as Potential Inhibitors Against Cytokine as Targets of Immune‐Mediated Inflammatory Diseases

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(16)

Published: April 1, 2025

Abstract Recent advancements in understanding immune‐mediated inflammatory diseases (IMIDs) have highlighted the potential of targeted treatments. Cytokines and their receptors are prime candidates for drug development due to critical roles immunity, making them promising therapies various immune‐related conditions. However, cytokines face challenges clinical use, including short blood half‐lives significant side effects low specificity poor biodistribution. The TNF (tumor necrosis factor) receptor, involved apoptosis inflammation, is a notable target among superfamily. TNF‐α receptor BAFF particularly context IMIDs. Additionally, vitamins been found restore ability certain cells produce specific cytokines, underscoring role managing these diseases. This study aims evaluate binding affinity or chemical bonding strength (Vit. C, Vit. B2, B3) synthesized vanadyl(II) complexes with (PDB ID: 1TNF) 4ZCH) using AutoDock Vina. Density Functional Theory (DFT) Time‐Dependent (TD‐DFT) calculations were performed B3LYP functional 6–311G++ LanL2DZ basis sets. examined optimized geometries, molecular electrostatic (MEP) maps, key properties, HOMO‐LUMO energy gaps.

Language: Английский

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Screening thiophene based organic spacers for their low lying LUMO energies for photovoltaic dye materials: a Gaussian process ML based analysis

Journal of Sulfur Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 17

Published: April 30, 2025

Language: Английский

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Experimental and Computational Studies of Chlorido(indole-3-acetohydroxamato) Dimethyltin (IV) Complex: Single Crystal Structure, Biological Evaluation and Molecular Docking Study

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 26, 2024

Language: Английский

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