Molecular docking analysis of hyperphosphorylated tau protein with compounds derived from Bacopa monnieri and Withania somnifera

Hrushikesh Dixit; C Selvaa Kumar; Debjani Dasgupta; Nikhil Gadewal

doi:10.6026/97320630017798

Molecular docking analysis of hyperphosphorylated tau protein with compounds derived from Bacopa monnieri and Withania somnifera

Bioinformation. 2021 Sep 30;17(9):798-804. doi: 10.6026/97320630017798. eCollection 2021.

Authors

Hrushikesh Dixit¹, C Selvaa Kumar¹, Debjani Dasgupta¹, Nikhil Gadewal²

Affiliations

¹ School of Biotechnology and Bioinformatics, D.Y.Patil Deemed to be University, CBD Belpaur, Navi Mumbai, Maharashtra, India.
² Advanced Centre for Treatment, Research and Education in Cancer (ACTREC), Kharghar, Navi Mumbai, India.

Abstract

Tau protein, the major player in Alzheimer's disease forms neurofibrillary tangles in elderly people. Bramhi (Baccopa Monniera) is often used as an ayurvedic treatment for Alzheimer's disease. Therefore it is of interest to study the interaction of compounds derived from Baccopa with the Tau protein involved in tangle formation. We show that compounds such as bacopaside II, bacopaside XII, and nicotine showed optimal binding features with the R2 repeat domain of hyperphosphorylated tau protein for further consideration in the context of Alzheimer's disease (AD).

Keywords: Alzheimer's disease; Bacopa monnieri; bacoside; tau protein.