Cited by Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone

Synthesis, spectroscopy, solvation effect, topology and molecular docking studies on 2,2′-((1,2 phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis(4-bromophenol) DOI

N. Elangovan,

T. Sankar Ganesan,

K.P. Lisha

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140468 - 140468

Опубликована: Окт. 1, 2024

Язык: Английский

Процитировано

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

K.P. Lisha,

N. Elangovan,

K. Manoj

и другие.

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

Опубликована: Ноя. 3, 2024

Язык: Английский

Процитировано

Solvation and its influence on the electronic structure and pharmacological activity of 2-fluoro-6-trifluromethyl acetophenone DOI

S. Mallika,

N. Thirughanasambantham,

B.K. Revathi

и другие.

Journal of Molecular Liquids, Год журнала: 2024, Номер unknown, С. 126154 - 126154

Опубликована: Окт. 1, 2024

Язык: Английский

Процитировано

Synthesis, Structural Analysis, and Antimicrobial Properties of (E)-2-((4-Fluorobenzylidene) amino) phenol: A Combined Experimental and Computational Study DOI

N. Elangovan,

Natarajan Arumugam,

R. Ramasamy

и другие.

Journal of the Indian Chemical Society, Год журнала: 2025, Номер unknown, С. 101659 - 101659

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

Evaluation of Pyrazolyl‐Indolizine Derivatives as Antimicrobial Agents: Synthesis, In vitro, In silico ADMET and Molecular Docking Studies DOI

Shorouk S. Mukhtar, Farid M. Sroor,

Taghrid S. Hafez

и другие.

Chemistry & Biodiversity, Год журнала: 2024, Номер 21(8)

Опубликована: Май 28, 2024

Herein, we report analogues of s-indacene by the synthesis novel indolizine derivatives. Using chloroform as an appropriate solvent, sixteen derivatives pyrazolyl-indolizine (4--19) were prepared reaction 3-(dimethylamino)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (1) with hydrazonoyl chloride (2) in presence triethylamine good to excellent yields. We used NMR spectra, IR, mass spectrometry, well elemental analyses prove chemical structures and purity synthesized compounds 4-19. Among all tested 5, 9, 13 19 had a potent antimicrobial efficiency against Bacillus subtilis, Staphylococcus aureus, Pseudomonas aerginousea, Sallmonella typhemerium, Candida albicans. Furthermore, significant increase lipid peroxidation (LPO) toward Gram-negative bacteria, aeruginosa when treated compound 9 was observed, while remarkably increased cell membrane oxidation Salmonella typhimurium. Additionally, utilized docking studies silico methods evaluate drug-likeness, physicochemical properties, ADMET profiles compounds. The results molecular simulation revealed that displayed decreased binding energy interacting active sites important enzymes, including Sterol 14-demethylase C. albicans, Dihydropteroate synthase S. LasR P. aeruginosa, Glucosamine-6-phosphate typhimurium, Gyrase B B. subtilis.

Язык: Английский

Процитировано

Grinding-assisted synthesis of novel arylhydrazono curcumin analogues and bis-pyrazolines as cyclin-dependent kinases (CDKs) inhibitors DOI

Sobhi M. Gomha, Sayed M. Riyadh, Abdel‐Aziz A. A. El‐Sayed

и другие.

Inorganic Chemistry Communications, Год журнала: 2024, Номер 169, С. 113128 - 113128

Опубликована: Сен. 6, 2024

Язык: Английский

Процитировано

Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy DOI

Karthick Arumugam,

Azar Zochedh,

Kaliraj Chandran

и другие.

International Journal of Quantum Chemistry, Год журнала: 2024, Номер 124(21)

Опубликована: Окт. 26, 2024

ABSTRACT Breast cancer is a leading cause of cancer‐related morbidity and mortality among women globally. It arises from the abnormal proliferation cells within breast tissue can manifest in several subtypes, classified by expression hormone receptors. The main objective this work to assess effect solvent on 2‐methoxy‐4‐allylphenol's (2M4AP) quantum chemical calculations ability 2M4AP bind with proteins associated cancer. non‐toxic nature was initially validated through drug‐likeness studies it complies Lipinski's criteria. optimization structure carried out gas liquid phase DFT technique B3LYP/6‐311++G (d, p) level. Then electronic spectrum calculated TD‐DFT transition determined be n → σ *. steadiness, charge dispersal properties were assessed band energy value 5.58 eV (gas) 5.64 (liquid), exhibiting stable confirmation structure. Topological characteristics exhibited intermolecular connections along features. From simulated results, (water) very minimal both phase. Further, docking studies, highest binding score −7.3 kcal/mol progesterone receptor, confirming better react hormone‐positive Ramachandran plot confirms stability interacted amino acids ligand molecule. Thus, considered as potent candidate for treatment after clinical studies.

Язык: Английский

Процитировано

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

T. Sankar Ganesan,

N. Elangovan,

Ranjith P. Karuvalam

и другие.

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

Процитировано

The role of biochemical and biophysical properties, molecular docking and dynamics studies on Azelastine DOI

N. Elangovan,

Natarajan Arumugam, Pennamuthiriyan Anandaraj

и другие.

Biochemical and Biophysical Research Communications, Год журнала: 2025, Номер unknown, С. 151781 - 151781

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

Synthesis, Fluorescence Properties and Comparison Studies on 2-aminophenol Derivatives: Insights from DFT, Topology, Non-covalent Interactions and Molecular Docking Studies DOI

N. Elangovan,

R Yogeswaran,

G. Ajithkumar

и другие.

Journal of Fluorescence, Год журнала: 2025, Номер unknown

Опубликована: Июнь 4, 2025

Язык: Английский

Процитировано