Cited by Inhibition of DRP-1 mitochondrial mitophagy and fission by novel α-aminophosphonates bearing pyridine: synthesis, biological evaluations, and computer-aided design

Design, synthesis, and antitubercular evaluation of piperazinyl-pyrazolyl-2- hydrazinyl thiazole derivatives: Experimental, DFT and molecular docking insights DOI

Yuvraj R. Sable,

Vishnu A. Adole,

Edwin A. Pithawala

et al.

Journal of Sulfur Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 26

Published: Feb. 10, 2025

Language: Английский

Citations

Design and synthesis of molecules binding to uric acid guided by non-covalent interaction analyses for the treatment of hyperuricemia and gout DOI

Yan Li, Jing Li, Yunyun Li

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142205 - 142205

Published: March 1, 2025

Language: Английский

Citations

Synthesis, Computational, DFT Calculations, Photophysical and Docking Studies of Novel Fluorescent Pyrimidine-Chlorothymol Hybrid as Potent Antimicrobial Agent DOI

S. Chandrasekhar,

B.S. Prathibha,

S Bindu

et al.

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

Published: March 28, 2025

Language: Английский

Citations

Synthesis, Spectroscopic, Theoretical and Computational Investigations of Novel Indole Fused tris-Heterocyclic compounds: As High Portentous Antimicrobial Agents DOI

Rajesh Bonagiri,

Ramesh S. Gani,

Basavarajaiah Suliphuldevara Mathada

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142357 - 142357

Published: April 1, 2025

Language: Английский

Citations

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

New halo-enaminones as potential CNS drugs: Synthesis, characterization, DFT, NLO, molecular docking, and ADMET analysis DOI

L. C. Nimbus,

Santhakumar Yeswanthkumar,

K Laya Shanu

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1314, P. 138756 - 138756

Published: May 30, 2024

Language: Английский

Citations

Inhibition of DRP-1 mitochondrial mitophagy and fission by novel α-aminophosphonates bearing pyridine: synthesis, biological evaluations, and computer-aided design DOI

Hend A. Hekal, Maha M. Salem,

Hayam A. Abd El Salam

et al.

BMC Chemistry, Journal Year: 2024, Volume and Issue: 18(1)

Published: Sept. 18, 2024

Language: Английский

Citations