Carbamoyl flavonoids as dual inhibitors of acetylcholinesterase and monoacylglycerol lipase: synthesis, in vitro evaluation, and computational studies

2025/05/14 by The-Huan Tran, The‐Huan Tran, Thai-Son Tran +8 · 1 voice
Computer Science · Medicine · #Cholinesterase and Neurodegenerative Diseases #Computational Drug Discovery Methods #Natural Antidiabetic Agents Studies

paper · doi:10.1007/s00044-025-03420-6

crossref issued 2025/05/14 · crossref published 2025/05/14 · crossref published-online 2025/05/14 · openalex publication_date 2025/05/14 · crossref created 2025/05/14 · crossref deposited 2025/06/19 · crossref published-print 2025/07/01 · openalex created_date 2025/10/10 · crossref indexed 2026/01/08 · openalex updated_date 2026/08/03

Citations

• A new and rapid colorimetric determination of acetylcholinesterase activity
• AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
• AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
• Efficacy of acetylcholinesterase inhibitors in Alzheimer's disease
• gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS
• UCSF ChimeraX: Tools for structure building and analysis

Discussions

• 🌿🧠 In our recent study on carbamoyl flavonoid derivatives for Alzheimer’s therapy, compound B3 showed promising dual inhibition of AChE & MAGL. I contributed docking, MD, and MM-GBSA analyses, confi [bsky, 0 points, 0 comments]