Synthesis, Spectral Characterization, Thermal Investigation, Computational Studies, Molecular Docking, and In Vitro Biological Activities of a New Schiff Base Derived from 2-Chloro Benzaldehyde and 3,3′-Dimethyl-[1,1′-biphenyl]-4,4′-diamine

ACS Omega, Год журнала: 2023, Номер 8(36), С. 33069 - 33082

Опубликована: Авг. 25, 2023

The current research involves the synthesis of a new Schiff base through reaction between 2-chlorobenzaldehyde and 3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine by using natural acid catalyst synthesized compound physicochemically characterized X-ray diffraction, Fourier transform infrared spectroscopy, 1H- 13C-nuclear magnetic resonance, liquid chromatography-mass spectrometry. Thermal studies were conducted thermogravimetric, differential thermal analysis, thermogravimetric curves. These curves obtained in an inert nitrogen environment from ambient temperature to 1263 K heating rates 10, 15, 20 K·min-1. Using thermocurve data, model-free isoconversional techniques such as Kissinger-Akahira-Sunose, Flynn-Wall-Ozawa, Friedman are used determine kinetic parameters. parameters include activation energy, phonon frequency factor, enthalpy, entropy, Gibb's free energy change. All results have been thoroughly investigated. molecule's anti-inflammatory antidiabetic properties also examined. To learn more about potential how successfully it can suppress amylase enzyme, molecular docking experiment was conducted. For silico research, Swiss Absorption, Distribution, Metabolism, Excretion, Toxicity algorithms calculate theoretical pharmacokinetic properties, oral bioavailability, toxic effects, biological activities molecule. Moreover, cytotoxicity tests against human lung cancer cell line (A549) 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay demonstrated that exhibited significant anticancer properties.

Язык: Английский

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Geometrical and thermodynamic stability of govaniadine scaffold adducts with dopamine receptor D1

Results in Chemistry, Год журнала: 2024, Номер 7, С. 101363 - 101363

Опубликована: Янв. 1, 2024

Govaniadine, an isoquinoline alkaloid first isolated from Corydalis govaniana Wall., has been reported to possess multiple biological properties. Its potential as a possible dopamine receptor D1 modulator assessed in this research work along with its 3D similar structures for hit molecule optimization by silico methods. Server-based molecular docking calculations were performed find the best dock pose of top molecules terms binding affinity and total energy. The level details ligand interacting amino acid residues near orthosteric site (PDB ID: 7X2F) elaborated. stability protein-ligand adduct determined 200 ns dynamics simulation structural parameters like root mean square deviation, fluctuation, radius gyration, solvent accessible surface area, hydrogen bond count was reasonable free energy change −35.46 ± 2.91 kcal/mol −16.87 mechanics generalized Born area method hinted at spontaneity forward reaction molecules. Ligand 626 (PubChem CID: 71109986) could be chosen candidate better geometrical thermodynamic modulator. preliminary results point towards need further characterization govaniadine scaffold-derived their development effective safe drug candidates various experimental computational techniques.

Язык: Английский

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Assessment of iridoids and their similar structures as antineoplastic drugs by in silico approach

Journal of Biomolecular Structure and Dynamics, Год журнала: 2024, Номер unknown, С. 1 - 16

Опубликована: Фев. 12, 2024

Iridoids commonly found in plants as secondary metabolites have been reported to possess significant biological activities such anticancer, antioxidant, hypoglycemic, antimicrobial etc. The strong interactions of iridoids with cyclic-dependent kinase 8 (CDK8) protein could show inhibitory effects that modulate tumour growth. From the molecular docking calculations, some interacted effectively target CDK8 (PDB ID: 5ICP) better binding affinities −9.1, −9.0, −8.9 kcal/mol, than observed for native ligand −8.7 kcal/mol and reference compound gemcitabine −6.9 kcal/mol. GI50 values (<5 μM) obtained from graph-based signatures showed activity breast, colon, leukaemia, renal cancer cell lines. IC50 predictions CDK2 inhibitors were greater 10 µM type I non-allosteric mode. stability analysis protein-ligand complex 125 ns long dynamics simulations moderately smooth trajectories RSMD value around 5 Å docked ligands. free energy changes up −47.65 ± 5.97 MMGBSA method −30.33 5.40 MMPBSA hinted at spontaneous nature formation. Furthermore, geometrical evaluators like RMSF, Rg, SASA, hydrogen bond count also corroborated structural complexes capacity hit molecules inhibit target, indicating its therapeutic potential against cancer. toxicity drug-likeness ADMET suggested experimental verification proposed candidates be employed further trials development safer more effective anticancer drugs.

Язык: Английский

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Computational Assessment of the Phytochemicals of Panax ginseng C.A. Meyer Against Dopamine Receptor D1 for Early Huntington’s Disease Prophylactics

Cell Biochemistry and Biophysics, Год журнала: 2024, Номер 82(4), С. 3413 - 3423

Опубликована: Июль 24, 2024

Язык: Английский

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An updated review on 1,2,3-/1,2,4-triazoles: synthesis and diverse range of biological potential

Molecular Diversity, Год журнала: 2024, Номер unknown

Опубликована: Июль 27, 2024

Язык: Английский

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Effect of indomethacin on the electrical conductance and electrochemical voltammetry of copper chloride in methanol, ethanol, and their binary mixture with water

Heliyon, Год журнала: 2024, Номер 10(2), С. e24071 - e24071

Опубликована: Янв. 1, 2024

This study investigated the physicochemical properties of interaction indomethacin and copper chloride using electrical conductance measurement in methanol, ethanol, their binary mixture with water at room temperature (298.15 K), to determine solvation behavior, redox kinetics. The association parameters were computed Fuoss-Hsia-Fernández-Prini Fuoss-Shedlovsky models. standard Gibbs energy for (ΔG

Язык: Английский

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Spectroscopic and Quantum chemical studies of some novel mixed-ligand complexes of vanadium and Comparative evaluation of their antimicrobial and antioxidant activities

Inorganic Chemistry Communications, Год журнала: 2025, Номер unknown, С. 113967 - 113967

Опубликована: Янв. 1, 2025

Язык: Английский

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A new quinoline-based fluorescent-colorimetric chemosensor for sensitive and selective “on–off” detection of Pb²⁺ ions

RSC Advances, Год журнала: 2025, Номер 15(6), С. 4236 - 4249

Опубликована: Янв. 1, 2025

A reversible fluorescent-colorimetric novel mono-Schiff base receptor for the detection of Pb 2+ in aqueous medium has been developed. When exposed to , L exhibits a very good selective fast on–off response.

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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Curcumin@ graphene oxide/chitosan/arginine hydrogel: A novel approach to treat Candida periprosthetic joint infections

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 141966 - 141966

Опубликована: Март 1, 2025

Язык: Английский

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