Identification of Possible Molecular Targets of Potential Anti-Alzheimer Drugs by Predicting their Binding Affinities Using Molecular Docking Technique

Abstract

Objective: The objective of this study was to study the newly selected drug molecule for Alzheimer’s disease (AD) which is under clinical trial. Methods: The structures were drawn using ChemBioDraw 2D software on the basis of the 1EVE receptor by changing the ligands. Afterward, they were converted to 3D structures using the same ChemBioDraw 3D software in which they were subjected to energy minimization using the MM2 menu and then saved as pdb extension files which can be accessed using the ADT interface. AutoDock Vina (ADT) 1.5.6 software version was used for molecular docking study. Results: The selected molecules which are under clinical trial for AD were analyzed by molecular modeling software for identification of activity on different targets. This revealed that three drugs Etozolate, PBT2, and scyllo-Inositol have shown interactions with the 1EVE receptors (acetylcholine esterase) among studied proteins. Conclusion: The study has been done by docking, each drug with its original and by cross docking them with different another receptor to determine on what receptor each drug has the greatest affinity. Among these ligands, Etozolate, PTB2, and scyllo-Inositol showed the maximum activity against the 1EVE protein (acetylcholine esterase) with the binding affinities of −8.2, −8.0, and −5.9 Kcal\mol, respectively. This helps in identifying the best possible molecular target for the AD.