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

N. Dinesh kumar,

G. Thirunarayanan,

R. Elancheran

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140603 - 140603

Published: Nov. 5, 2024

Language: Английский

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

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139346 - 139346

Published: July 17, 2024

Language: Английский

Citations

9
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

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2025, Volume and Issue: unknown, P. 126109 - 126109

Published: March 1, 2025

Language: Английский

Citations

1
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

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: unknown, P. 126154 - 126154

Published: Oct. 1, 2024

Language: Английский

Citations

7
Antimicrobial activity, toxicity prediction, computational investigation, and molecular docking studies of 2-thiophenecarbonitrile DOI Creative Commons

V. Sasikala,

V. Balachandran,

N. Elangovan

et al.

Journal of King Saud University - Science, Journal Year: 2024, Volume and Issue: 36(11), P. 103526 - 103526

Published: Nov. 7, 2024

Language: Английский

Citations

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, Journal Year: 2024, Volume and Issue: 1320, P. 139660 - 139660

Published: Aug. 15, 2024

Language: Английский

Citations

4
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

et al.

Journal of the Indian Chemical Society, Journal Year: 2025, Volume and Issue: unknown, P. 101659 - 101659

Published: March 1, 2025

Language: Английский

Citations

0
Synthesis, Antimicrobial activity and Computational studies on (E)-N-(2((4-chlorobenzylidine)amino)ethyl)napthalen-1-amine DOI

S. Ahalya,

R. Santhi,

N. Elangovan

et al.

Next research., Journal Year: 2024, Volume and Issue: 1(2), P. 100023 - 100023

Published: Sept. 27, 2024

Language: Английский

Citations

2
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

et al.

Molecular Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 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.

Language: Английский

Citations

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

et al.

Molecular Diversity, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 29, 2024

Language: Английский

Citations

0
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

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(34)

Published: Sept. 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.

Language: Английский

Citations

0