Design, synthesis, molecular docking, DFT analysis, dynamics simulation and cytotoxicity evaluation of coumarin derivatives as acetylcholinesterase (AChE) inhibitors against alzheimer's disease

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141436 - 141436

Published: Jan. 1, 2025

Language: Английский

Repurposing Non‐Nucleosidic Reverse Transcriptase Inhibitors (NNRTIs) to Overcome EGFR T790M‐Mediated Acquired Resistance in Non‐Small Cell Lung Cancer

Journal of Cellular Biochemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 19, 2024

ABSTRACT This study investigates the repurposing potential of non‐nucleosidic reverse transcriptase inhibitors (NNRTIs), specifically Rilpivirine and Etravirine, as L858R/T790M tyrosine kinase for addressing acquired resistance in non‐small cell lung cancer (NSCLC). Using silico molecular docking, demonstrated a docking score −7.534 kcal/mol, comparable to established epidermal growth factor receptor (EGFR TKIs) like Osimertinib WZ4002. Molecular dynamics (MD) simulations over 200 ns revealed stability Rilpivirine–EGFR complex, with RMSD values ranging from 2.5 3.5 Å. The vitro antiproliferative assays showed that had an IC 50 value 2.3 µM against H1975 cells, while WZ4002 0.291 µM, indicating moderate efficacy. Enzymatic inhibited double mutant TK) 54.22 nM spared wild‐type EGFR TK 22.52 nM. These findings suggest Rilpivirine's therapeutic agent NSCLC mutations

Language: Английский

Therapeutic Potential of Leea asiatica: Chemical Isolation and Validation of Ethnomedicinal Claims through In Vitro and In silico Assessment of Antioxidant and Anti-inflammatory Properties

Heliyon, Journal Year: 2024, Volume and Issue: 10(19), P. e38074 - e38074

Published: Sept. 18, 2024

Language: Английский