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

S. Mallika,

B.K. Revathi,

V. Balachandran

et al.

Journal of King Saud University - Science, Journal Year: 2024, Volume and Issue: 36(11), P. 103574 - 103574

Published: Dec. 1, 2024

Language: Английский

Vibrational analysis, DFT computations of spectroscopic, non-covalent analysis with molecular docking and dynamic simulation of 2-amino-4, 6-dimethyl pyrimidine benzoic acid DOI

P. Divya,

V.S. Jeba Reeda,

S. Renuga

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139160 - 139160

Published: June 27, 2024

Language: Английский

Citations

9
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

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 415, P. 126404 - 126404

Published: Nov. 3, 2024

Language: Английский

Citations

8
Insights into antimicrobial potential of functionalized thiazoles: In vitro and in silico analysis DOI
Hamid Aziz

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127064 - 127064

Published: Feb. 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

6
Computational Investigation and Antimicrobial Activity Prediction of Potential Antiviral Drug DOI

V. Sasikala,

V. Balachandran,

N. Elangovan

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1323, P. 140711 - 140711

Published: Nov. 10, 2024

Language: Английский

Citations

6
SwissADME studies and Density Functional Theory (DFT) approaches of methyl substituted curcumin derivatives DOI

Muhammad Bilal Afridi,

Haseeba Sardar, Goncagül Serdaroğlu

et al.

Computational Biology and Chemistry, Journal Year: 2024, Volume and Issue: 112, P. 108153 - 108153

Published: July 15, 2024

Language: Английский

Citations

4
Investigating the Molecular Interactions of Two Long-Chain PFASs with Human Serum Albumin: Insights from Multispectral Analysis and Computational Methods DOI
Yao Wu, Erdeng Du, Xichen Wang

et al.

Biochemical and Biophysical Research Communications, Journal Year: 2025, Volume and Issue: 751, P. 151356 - 151356

Published: Feb. 1, 2025

Language: Английский

Citations

0
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
Examining the adsorption and sensing characteristics of cytosine (CTE) on Y9N9 (Y = Al, B, Ga) nanorings using solvent effects, DFT, AIM and SERS analyses DOI
Jamelah S. Al‐Otaibi, Y. Sheena Mary,

Unnati Jethawa

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2025, Volume and Issue: unknown, P. 126148 - 126148

Published: March 1, 2025

Language: Английский

Citations

0
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

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 169, P. 113128 - 113128

Published: Sept. 6, 2024

Language: Английский

Citations

3