Open AccessMolecular Docking Study of Alzheimer Disease Responsible Protein Inhibition Activity by Bioactive Ginkgolides
Author(s) -
Ashish Kumar Swami
Publication year - 2021
Publication title -
international journal for research in applied science and engineering technology
Language(s) - English
Resource type - Journals
ISSN - 2321-9653
DOI - 10.22214/ijraset.2021.36829
Subject(s) - ginkgolides , docking (animal) , ginkgo biloba , terpenoid , chemistry , stereochemistry , computational chemistry , pharmacology , biology , medicine , nursing
Terpenoids are major components present in herbal formulations of Ginkgo biloba which are considered to slow down progression of Alzheimer disease. Ginkgolide A, Ginkgolide B, Ginkgolide C, Ginkgolide M, Ginkgolide J, Ginkgolide K and Bilobalide are some of the terpenoids selected for computational theoretical calculations using DFT theory at B3LYP/6-311+G*(d,p) basic set level using Gaussian 16W. To study the interaction between selected terpenoids and selected proteins, molecular docking analysis is carried out using Argus Lab (4.0.1) and Auto Dock (4.2). Calculations are carried out on efficient shape-based search algorithm principle and a score base function to calculate the binding energies between them. ADMET analysis provide properties insight of terpenoids compounds. Results from calculated data reveal that there are possible interactions. This data can help in development of potent protein kinase inhibitor for the treatment of Alzheimer.