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

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

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

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

Citations

0