Solid Acid-Catalyzed Green Synthesis of Bis-Schiff Bases: Spectroscopic, DFT, Molecular Docking, and ADMET Studies DOI

N. Dinesh kumar,

G. Thirunarayanan,

R. Elancheran

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140603 - 140603

Опубликована: Ноя. 5, 2024

Язык: Английский

Unraveling an excited state intramolecular double proton transfer pathway in 2,5-bis(benzoxazole-2-yl)benzene-1,4-diol derivatives DOI
Qiao Zhou,

Bifa Cao,

Peng Song

и другие.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Год журнала: 2025, Номер unknown, С. 126109 - 126109

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

1
Synthesis, computational, reactivity analysis, non-covalent interaction and docking studies on (N1E,N2E)-N1,N2-bis(2,4-dichlorobenzylidene)-4-methylbenzene-1,2-diamine DOI

N. Elangovan,

T. Sankar Ganesan,

A. Vishveshwaran

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер 1318, С. 139346 - 139346

Опубликована: Июль 17, 2024

Язык: Английский

Процитировано

9
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

7
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

1
Antimicrobial activity, toxicity prediction, computational investigation, and molecular docking studies of 2-thiophenecarbonitrile DOI Creative Commons

V. Sasikala,

V. Balachandran,

N. Elangovan

и другие.

Journal of King Saud University - Science, Год журнала: 2024, Номер 36(11), С. 103526 - 103526

Опубликована: Ноя. 7, 2024

Язык: Английский

Процитировано

6
Research on the molecular structure, solvent effects, quantum computing, topology, and biological aspects of 4-phenylcoumarin-7-yl-methacrylate as an anticancer agent DOI
Feride Akman

Journal of Molecular Structure, Год журнала: 2024, Номер 1320, С. 139660 - 139660

Опубликована: Авг. 15, 2024

Язык: Английский

Процитировано

4
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

3
Synthesis, Antimicrobial activity and Computational studies on (E)-N-(2((4-chlorobenzylidine)amino)ethyl)napthalen-1-amine DOI

S. Ahalya,

R. Santhi,

N. Elangovan

и другие.

Next research., Год журнала: 2024, Номер 1(2), С. 100023 - 100023

Опубликована: Сен. 27, 2024

Язык: Английский

Процитировано

2
Synthesis, crystal structure, Hirshfeld surface, computational and biological studies of spiro-oxindole derivatives as MDM2-p53 inhibitors DOI
Monisha Sivanandhan,

Sutha Ragupathy,

A. Thangamani

и другие.

Molecular Diversity, Год журнала: 2024, Номер unknown

Опубликована: Авг. 29, 2024

Язык: Английский

Процитировано

1
Synthesis, Characterization, and Optical Properties of Novel Heterocyclic Azo Dyes and Evaluation of Their Antioxidant Activity as an Active Sunscreen Agent DOI

Y. Surendranaik,

Talavara Venkatesh,

Ereshanaik

и другие.

ChemistrySelect, Год журнала: 2024, Номер 9(34)

Опубликована: Сен. 5, 2024

Abstract We synthesized some novel isoxazole azo derivatives using conventional methods and studied their linear, non‐linear optical properties antioxidant activity. UV‐Vis spectroscopy revealed absorption bands ranging from 310–470 nm for the obtained compounds. Compounds 3 c b , example, showed a large redshift solvatochromic behavior. NLO analysis results show that compounds exhibit greater response than magnitude of urea done by DFT method. The electrochemical are cyclic voltammetry used calculation HOMO LUMO experimentally. activity dyes displayed has excellent with highest percentage (71.54605 %) radical inhibition as compared to reference standard Vit‐C. Molecular docking shows have strong binding affinity in range −7.0 −4.6 kcal/mol Vit‐C, which −3.6 kcal/mol. sun protection factor performance was determined spectroscopy, most effective, remarkable SPF value, offer superior absorbing UV rays.

Язык: Английский

Процитировано

0