Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation
Sunil Kumar, Amritha Manoharan, J Jayalakshmi, Mohamed A. Abdelgawad, Wael A. Mahdi, Sultan Alshehri, Mohammed M. Ghoneim, Leena K. Pappachen, Subin Mary Zachariah, T P Aneesh, Bijo Mathew
Abstract
> 0.77) underpinnings. From a pre-plated CNS library (6055), we discovered a hit compound using virtual screening on a QSAR model. Through molecular docking, additional hit compounds were investigated (XP mode). Finally, a molecular dynamics simulation revealed that the Molecule5093-4BDS complex was stable (100 ns). Finally, the expected ADME properties for the hit compounds (Molecule5093, Molecule1076, Molecule4412, Molecule1053, and Molecule3344) were found. According to the results of our investigation and the prospective hit compounds, BuChE inhibitors may be used as a treatment for AD.