An in-depth study of the synthesis, electronic framework, and pharmacological profiling of 1-(anthracen-9-yl)-N-(4-nitrophenyl) methanimine: In vitro and in silico investigations on molecular docking, dynamics simulation, BSA/DNA binding and toxicity studies

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100462 - 100462

Опубликована: Янв. 5, 2024

The synthesis, electrical structure, and biological characteristics of Schiff bases produced from nitro aniline 9-anthraldehyde have been thoroughly investigated in this work. Advanced spectroscopic methods, such as FT-IR, NMR, UV-VIS spectroscopies, were used to carefully characterise the compounds. synthesis was conclusively verified by FT-IR spectrum analysis, shown distinctive absorption bands that matched imine group's stretching vibrations. compounds' significant bathochromic shift, which is suggestive their electronic transitions, discovered UV–VIS analysis. reduced band gap has observed highlights molecules' reactivity. Through a variety wave function studies, distribution charge further clarified, offering insights into behaviour molecules. use insilico toxicity molecular docking, dynamics simulations, BSA DNA binding assays, antimicrobial potential synthesised compounds evaluated. This study unique since it first in-depth report on thorough theoretical analysis these chemicals.

Язык: Английский

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Exploring the structure and dynamics of a fluorescent schiff base (1E,1′E)-1,1′-(1,4-phenylene) bis(N-(4-chlorophenyl) methamine: Synthesis, spectroscopic analysis, thermal, electronic and crystallographic study with biological applications

Journal of Molecular Structure, Год журнала: 2024, Номер 1312, С. 138546 - 138546

Опубликована: Май 4, 2024

Язык: Английский

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Solvents and their influence on electronic properties in IEFPCM solvation model, anticancer activity, and docking studies on (E)-2-((4-chlorobenzylidene) amino)phenol

Journal of Molecular Liquids, Год журнала: 2024, Номер 415, С. 126404 - 126404

Опубликована: Ноя. 3, 2024

Язык: Английский

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Synergistic exploration of antimicrobial potency, cytotoxicity, and molecular mechanisms: A tripartite investigation integrating in vitro, in vivo, and in silico approaches for pyrimidine‐based metal (II) complexes

Applied Organometallic Chemistry, Год журнала: 2024, Номер 38(7)

Опубликована: Май 15, 2024

We synthesized and characterized bioactive metal (II) complexes from a pyrimidine‐based Schiff base ligand, 4‐[2‐(4‐chlorobenzylidene) hydrazinyl]‐7H‐pyrrolo[2,3‐d]pyrimidine. Through thorough elemental analysis various physicochemical techniques, we both the ligand its Zn(II), Cd(II), Hg(II) complexes. Coordination of metallic ion was established via nitrogen atoms ligand's pyrrolo pyrimidine rings, yielding tetrahedral type [M(PPHpCB) 2 ]. These are identified as non‐electrolytes due to their low molar conductance. Furthermore, investigated coordination behavior (HPPHpCB) with ions through comprehensive spectroscopic analysis. 1 H NMR spectral data showed bonding between HPPHpCB ions, while UV spectra confirmed intra‐ligand ligand‐to‐metal charge transfer transitions, indicating atoms. The determination geometry for diamagnetic properties. Analysis using 13 C electrospray ionization mass (ESI‐MS) revealed variations in chemical shifts, confirming successful complex formation elucidating structural modifications, electronic interactions, metal–ligand modes. Moreover, evaluation vitro antimicrobial activities minimum inhibitory concentration (MIC) approach significant antibacterial antifungal Cd(II) complexes, respectively. displayed superior antioxidant activity, Zn(II) also demonstrated considerable potential. In vivo, cytotoxicity assessments against Artemia salina provided insights into cytotoxic properties ligands Computational techniques suggested potential combating infectious ailments. Overall, our study establishes synthesis, characterization, multifaceted biological derived highlighting promising role diseases.

Язык: Английский

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A Sustainable Approach to Fluorescent Chalcone Synthesis Targeting E. Coli Ribonuclease P and Bacteriophage G4: Combined Experimental and Theoretical Investigation of Photophysical and Biological Properties

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141533 - 141533

Опубликована: Янв. 1, 2025

Язык: Английский

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Structural, spectroscopic, and biological properties of an asymmetric Cu (II) Schiff-base complex: Synthesis, DNA/BSA interactions, and antimicrobial potential with experimental and computational insights

Polyhedron, Год журнала: 2024, Номер 265, С. 117277 - 117277

Опубликована: Ноя. 6, 2024

Язык: Английский

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Synthesis, molecular docking and molecular dynamics simulations, drug-likeness studies, ADMET prediction and biological evaluation of novel pyrazole-carboxamides bearing sulfonamide moiety as potent carbonic anhydrase inhibitors

Molecular Diversity, Год журнала: 2024, Номер unknown

Опубликована: Июнь 13, 2024

Abstract Pyrazoles are unique bioactive molecules with a versatile biological profile and they have gained an important place on pharmaceutical chemistry. Pyrazole compounds containing sulfonamide nuclei also attract attention as carbonic anhydrase (CA) inhibitors. In this study, library of pyrazole-carboxamides were synthesized the structures characterized using FT-IR, 1 H-NMR, 13 C-NMR HRMS. Then inhibition effects newly human erythrocyte hCA I II isoenzymes investigated. K i values in range 0.063–3.368 µM for 0.007–4.235 II. Molecular docking studies performed between most active 6a , 6b reference inhibitor, acetazolamide ( AAZ ) receptors to investigate binding mechanisms receptors. These showed better interactions than . ADMET analyzes it was seen that did not show AMES toxicity. The stability molecular results over time analysed by 50 ns dynamics simulations. simulations revealed exhibited good after sites receptors, minor conformational changes fluctuations. Graphical abstract Synthesis, docking, simulations, drug-likeness, prediction evaluation bearing moiety potent inhibitors

Язык: Английский

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Synthesis, spectroscopic, computational, topology, and molecular docking studies on N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine)

Molecular Physics, Год журнала: 2024, Номер unknown

Опубликована: Окт. 29, 2024

The study extensively examined N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine) (6D). Advanced spectroscopic techniques, including IR, Raman, NMR, and UV-VIS spectroscopies, were employed to analyse the molecule. Schiff base was ultimately confirmed using NMR spectrum analysis. revealed a notable bathochromic change in compound, indicating their electronic transitions. By HOMO–LUMO bond gap titled compound reactivity sites identified. 6D band is 3.70 eV. Various wave function investigations like MESP, HOMO–LUMO, RDG, ELF, LOL, ALIE conducted elucidate distribution of charge, providing valuable insights into behaviour molecules. biological probability synthesised assessed docking study. Using MEP investigations, we confirm nucleophilic electrophilic attacking sites. In study, protein Bovine cytochrome bc1 complex stigma Tellin bound (PDB ID–1PP9) downloaded. identified most stable minimum binding energy –6.26 kcal/mol.

Язык: Английский

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Design, Synthesis, Biocompatibility, molecular docking and molecular dynamics studies of novel Benzo[b]thiophene-2-carbaldehyde derivatives targeting human IgM Fc Domains

Bioorganic Chemistry, Год журнала: 2025, Номер 156, С. 108206 - 108206

Опубликована: Янв. 23, 2025

Язык: Английский

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Comprehensive Assessment of Schiff Base Derived from 4-Chloroaniline and 2-Formylphenol: Molecular Architecture, Experimental with Computational Bioactivity Profiling, Emphasizing Anticancer Efficacy Against Pulmonary and Mammary Carcinoma Cell Models

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140590 - 140590

Опубликована: Ноя. 2, 2024

Язык: Английский

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