Programme

P.56 -- Poster, VCTP-46

Date: Wednesday, 6 October 2021

Time: 08:30 - 10:00

Screening AChE-Inhibitor Vina Docking and SMD simulations

Quynh Mai Thai, T. Ngoc Han Pham, Thien-Y Vu , Son Tung Ngo

Faculty of Pharmacy of Ton Duc Thang University

ABSTRACT: Acetylcholinesterase (AChE) is a key target in the treatment of Alzheimer’s disease. It hydrolyzes neurotransmitter acetylcholine resulting a deficiency of acetylcholine in brain and also common cause of Alzheimer’s disease. Therefore, in this context, we used combination of computational methods, including molecular docking (Autodock Vina, Autodock 4), fast pulling of ligand (FPL) in Steered-Molecular Dynamics (SMD) simulations to rapidly evaluate binding affinity of Vietnamese compounds to AChE, thereby investigating potential inhibitors of AChE. First, we tested our approach with ten experimental substances to prove that our calculation results were reasonable. Then we applied our approach on a databases of 4578 natural compounds and preliminarily screened 21 natural compounds by Autodock Vina. Finally, the docking conformations of complexes are starting conformations of SMD simulation. FPL calculations determination of the relative binding affinities of a large number of AChE inhibitors as to confirm the relative binding affinity of AChE inhibitors. In addition, the pharmacokinetic and pharmacological information of the inhibitor candidates can also be determined by other computational tools such as PreADMET, thereby generating a list of potent inhibitory compounds such as can be easily absorbed from the intestinal tract, low toxicity, can cross the blood-brain barrier, etc. Overall, Our obtained results may stimulate the search potentials drugs for an Alzheimer’s disease therapy.

Presenter: Thai Quynh Mai