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The Publishing Center Science and Practice publishes non-periodicals, as well as the electronic scientific journal Bulletin of Science and Practice.

Journal Article

Journal Article

Prediction of the Anxiolytic Action Mediated by the GABA A Receptor by the Molecular Docking Method  [2020]

Gendugov, T.; Glushko, A.; Chiriapkin, A.; Chiriapkin, V.;

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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.

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Bulletin of Science and Practice

Bibliographic information

Language:
Russian
Type:
Journal Article
In AGRIS since:
2020
Volume:
6
Issue:
5
Extent:
38-45
Publisher:
Publishing Center Science and Practice
All titles:
"Prediction of the Anxiolytic Action Mediated by the GABA A Receptor by the Molecular Docking Method"@eng
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Bibliographic information

Language:
Russian
Type:
Journal Article
In AGRIS since:
2020
Volume:
6
Issue:
5
Extent:
38-45
Publisher:
Publishing Center Science and Practice
All titles:
"Prediction of the Anxiolytic Action Mediated by the GABA A Receptor by the Molecular Docking Method"@eng