Insights into the molecular mechanism of triazolopyrimidinone derivatives effects on the modulation of αβγ subtype of GABA receptor: An in silico approach.

Due to the importance of benzodiazepine drugs in clinical practice, such as the treatment of anxiety disorders, depression, and insomnia and the side effects of classical benzodiazepines, the study of new benzodiazepine agonists has received much attentions. In this work, we used in silico methods to explore the molecular mechanism of 1,2,4-triazolo [1,5-a] pyrimidinone derivatives in the modulation of αβγ subtype of GABA receptor. To this aim, molecular docking, molecular dynamics simulation (MD), post-MD analysis, binding free energy calculation, and prediction of ADME properties were performed.