Abstract

UNPRECEDENTED IN SILICO MOLECULAR DOCKING INVESTIGATION OF VIGNA VEXILLATA AS A POTENTIAL THERAPEUTIC AGENT AGAINST ALZHEIMER'S DISEASE

Priyankal Sharma*, Krupa Purandare and Gaganjyot Kaur

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Abstract

Alzheimer’s disease (AD) are neurodegenerative disorders that have emerged as among the serious health problems of the 21st century. The medications currently available to treat AD have limited efficacy and are associated with side effects. Natural products are one of the most vital and conservative sources of medicines for treating neurological problems. Phytochemicals of several medicinal plants has been reported for numerous health benefits. However, the effect of Vigna vexillata on AD has not yet been systematically investigated. To evaluate the neuroprotective effect of V. Vexillata phytochemicals, extensive in silico studies starting with molecular docking against 26 putative targets for AD were conducted. The findings were compared with three standard drugs using Auto dock vina software. Additionally, the physiochemical properties (Lipinski rule of five), (ADMET) profiles of Vigna vexillata were also studied. V. vexillate natural compounds comply with all five of Lipinski’s drug-likeness rules with suitable ADMET profiles for therapeutic use. The docking scores (kcal/mol) showed comparatively higher potency against AD associated targets than currently used standard drugs. Overall, the potential binding affinity from molecular docking and other multiparametric drug-ability profiles suggest that V. vexillata compounds could be considered as a suitable therapeutic lead for AD treatment. Furthermore, the present results were strongly correlated with the earlier study on Vigna vexillata in a Parkinson’s animal model. However, necessary in vivo studies must be required to use Vigna vexillata as a potential drug, where the in-silico results are more helpful to accelerate the drug development.

Keywords: Vigna vexillata, Alzheimer’s disease, Lipinski’s rule, drug-likeness, ADMET, Acetylcholinesterase, Butyl cholinesterase.