Title: Interaction studies of Angelica polymorpha and Beilschmiedia pulverulenta phytochemicals with acetylcholinesterase as anti-Alzheimer's disease target

Authors: Tomisin Happy Ogunwa

Addresses: Centre for Bio-computing and Drug Development, Adekunle Ajasin University, Akungba-Akoko, Ondo State, 342111, Nigeria; Department of Biochemistry, Adekunle Ajasin University, Akungba-Akoko, Ondo State, 342111, Nigeria

Abstract: Angelica polymorpha and Beilschmiedia pulverulenta are medicinal plants locally used by people in some parts of Asia and Africa due to their beneficial health effects particularly in the treatment of Alzheimer's disease (AD). The phytoconstituents responsible for such bioactivity have recently been identified in the plants. Herein, in silico approach was used to explore the interaction of such phytochemicals with acetylcholinesterase (AChE) as a validated target in the treatment of AD to provide insights into their precise binding pattern and affinity, order of chemical interaction, inhibitory potential and residues that contribute to the enzyme-phytoconstituent complex stability. With binding affinity ranging from -7.0 kcal/mol to -10.2 kcal/mol and tacrine-comparable orientation, the chemical scaffold of the phytochemicals from both plants displayed deep penetration and fit conveniently into the narrow gorge of AChE. Optimisation of these ligands scaffold might yield new AChE inhibitors with desirable higher efficacy.

Keywords: phytoconstituents; Angelica polymorpha; Beilschmiedia pulverulenta; molecular interaction; docking.

DOI: 10.1504/IJCBDD.2019.098180

International Journal of Computational Biology and Drug Design, 2019 Vol.12 No.1, pp.80 - 99

Received: 26 Jan 2018
Accepted: 18 Mar 2018

Published online: 05 Mar 2019 *

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