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, Год журнала: 2025, Номер unknown, С. 141284 - 141284

Опубликована: Янв. 1, 2025

Язык: Английский

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Machine learning aided photovolatic property predictions, design and library generation of indeno-fluorene donors with lowest exciton bindings

Solar Energy, Год журнала: 2025, Номер 291, С. 113399 - 113399

Опубликована: Март 6, 2025

Язык: 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, Год журнала: 2025, Номер 39(4)

Опубликована: Март 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.

Язык: 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, Год журнала: 2025, Номер 1333, С. 141739 - 141739

Опубликована: Фев. 17, 2025

Язык: Английский

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

Results in Chemistry, Год журнала: 2025, Номер unknown, С. 102238 - 102238

Опубликована: Апрель 1, 2025

Язык: 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, Год журнала: 2025, Номер 39(5)

Опубликована: Апрель 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.

Язык: 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, Год журнала: 2025, Номер unknown, С. 1 - 10

Опубликована: Апрель 16, 2025

Язык: 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, Год журнала: 2025, Номер 10(16)

Опубликована: Апрель 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.

Язык: 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, Год журнала: 2025, Номер unknown, С. 1 - 17

Опубликована: Апрель 30, 2025

Язык: Английский

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A Multi-Modal Sensor for Ni(II) Detection: Colorimetric, UV, and Fluorimetric Approaches Combined with Antioxidant Evaluation Using In Vitro and In Silico Methods

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142674 - 142674

Опубликована: Май 1, 2025

Язык: Английский

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