Comparative Molecular Docking Analysis of Phytoconstituents against Alzheimer’s Disease Targets- An In-Silico Approach

Abstract

Alzheimer's disease (AD) is the most common form of dementia and one of the leading causes of death. The Aim and objective of the present study is to perform in-silico docking analysis of the major active constituents identified in three Indian medicinal plants namely Convolvulus pluricaulis, Coriandrum sativum and Panax ginseng for its effectiveness against the targets of Alzheimer Disease. In-silico docking analysis was performed by Molegro Virtual Docker (MVD-2010, 4.2.0) and Schrodinger Mestro (V 11.8). In addition, Drug likeness property, pharmacokinetics (ADME) and safety profile prediction studies were performed to identify the best drug candidates using Qikpro and Toxicity Estimation Software Tool (T.E.S.T). The target for Alzheimer Disease is Acetylcholinesterase and Butyrylcholinesterase. The X-ray crystal co-ordinates of AChE (PDB ID: 4bdt) and BChE (PDB ID: 6eqq) obtained from the Protein Data Bank. The phytoconstituents of three medicinal plants were retrieved from PubChem compound database in mol format. The standard drugs Donepezil, Rivastigmine, Galantamine, Memantine was obtained from the drug bank in .mol format for comparison. It was analysed from the parameters of docking that the phytoconstituents from Panax ginseng showed better anti-Alzheimer activity compared to that of the standard drugs. Based on the research findings, further studies can be performed in in-vitro & in-vivo animal models of Alzheimer’s disease to establish the efficacy of promising phytoconstituents.