Open AccessPrediction of the Anxiolytic Action Mediated by the GABA A Receptor by the Molecular Docking Method
Author(s) -
T. Gendugov,
А. А. Глушко,
A. Chiriapkin,
V. Chiriapkin
Publication year - 2020
Publication title -
bûlletenʹ nauki i praktiki
Language(s) - English
Resource type - Journals
ISSN - 2414-2948
DOI - 10.33619/2414-2948/54/04
Subject(s) - autodock , docking (animal) , chemistry , gabaa receptor , quinazolinone , stereochemistry , binding site , anxiolytic , benzodiazepine , receptor , in silico , biochemistry , medicine , nursing , gene
The article considers the study in silico of the affinity of 3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-4(3H)-quinazolinone (VMA-10-21 compound) to the benzodiazepine binding site of the GABA А receptor by molecular docking method. The computational experiment was carried out using a set of Autodock programs. As a result, the method for predicting the affinity of the simulated compounds to the benzodiazepine binding site of the GABA A receptor was developed. The highest correlation coefficient between the pKi value and the average docking energy in the benzodiazepine binding site (0.54) was obtained using a set of amino acids Tyr 58 and Tyr 159. The predicted Ki value of the VMA-10-21 compound is 2.864 nM, which suggests a high affinity of the studied compound to this receptor.