Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions DOI

Bakhtiyor Borikhonov,

Elyor Berdimurodov,

Tursunali Kholikov

et al.

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(11)

Published: Oct. 2, 2024

Language: Английский

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

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140468 - 140468

Published: Oct. 1, 2024

Language: Английский

Citations

9
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

8
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
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

1
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

4
N-(naphthalen-1-yl(phenyl)carbamothioyl)-3-nitrobenzamide Against Methicillin-Resistant Staphylococcus aureus (MRSA) Isolates: Thermal Kinetics, Theoretical and Molecular Docking studies DOI
Emine Kutlu, Kübra Yıldırım, Fatih Mehmet Emen

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141428 - 141428

Published: Jan. 1, 2025

Language: Английский

Citations

0
Structure, spectroscopy, solvation effect, and computational studies on 1,3-dimethyl-5-(m-substituted-phenylazo)-6-aminouracils DOI

Nishan Das,

Endamuri Sai Vineeth,

Nishithendu Bikash Nandi

et al.

Structural Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: May 7, 2025

Language: Английский

Citations

0
Structural and electronic properties of novel diazahomoadamantane-based hydrazones: synthesis, characterization, and DFT insights DOI

Bshair Ali Sadeq,

R. T. Alasadi,

Sajid H. Guzar

et al.

Structural Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: June 3, 2025

Language: Английский

Citations

0
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

et al.

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: June 4, 2025

Language: Английский

Citations

0
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

et al.

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 124(21)

Published: Oct. 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.

Language: Английский

Citations

3