Title: In silico neuroprotective properties of volatile constituents of grape (Vitis vinifera L.) seed extract against Parkinson's disease

Authors: Venkatramanan Varadharajan

Addresses: Department of Biotechnology, Sri Shakthi Institute of Engineering and Technology, Coimbatore – 641062, India

Abstract: Aggregation of α-synuclein is one of the significant factors in the pathogenesis of Parkinson's disease. Many natural extracts demonstrate neuroprotective activity against PD by inhibiting α-synuclein aggregation. In India, the grape extract is traditionally used as a brain tonic to boost memory power. Hence in this study, the neuroprotective activity of grape seed extract against Parkinson's disease under in silico conditions was investigated. Molecular docking studies indicated that volatile constituents of ethanolic extract of grape seed could bind to both C-terminal and N-terminal regions of α-synuclein with more preference towards the formation of hydrogen bonds than hydrophobic interactions. Also, the compounds most commonly interacted with the residues Val40, Lys43 and Lys45 of N-terminal to form both hydrogen bonds and hydrophobic interactions. Among the compounds studied, Dasycarpidan-1-methanol, acetate (ester) molecule showed superior binding affinity, Blood-Brain Barrier penetration, drug-likeness and lead-likeness properties.

Keywords: Parkinson's disease; α-synuclein; grape seed extract; volatiles; molecular docking; neuroprotective properties; in silico; interaction; blood-brain barrier; drug-likeness.

DOI: 10.1504/IJCBDD.2021.115673

International Journal of Computational Biology and Drug Design, 2021 Vol.14 No.2, pp.87 - 102

Received: 27 May 2020
Accepted: 27 Sep 2020
Published online: 16 Jun 2021 *

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