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Insights into the molecular mechanism of triazolopyrimidinone derivatives effects on the modulation of α1β2γ2 subtype of GABAA receptor: An in silico approach by Zohreh Shafiee; Leila Karami; Mahmood Akbari; Elham Rezaee; Malik Maaza; Sayyed Abbas Tabatabai; Gilda karimi is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.
What is Insights into the molecular mechanism of triazolopyrimidinone derivatives effects on the modulation of α1β2γ2 subtype of GABAA receptor: An in silico approach about?
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 α1β2γ2 subtype of GABAA receptor. To this aim, molecular docking, molecular dynamics simulation (MD), post-MD analysis, binding free energy calculation, and prediction of ADME properties were performed. Results showed that all new compounds have a better binding affinity for the Benzodiazepine (BZD) site of the receptor than diazepam and compound 4c had the highest affinity among them. Moreover, a good agreement was observed between the calculated ΔG binding and experimental IC50 values. Also, we noticed that residues in loop regions (particularly loop C and D-F in α1 and γ2 subunits, respectively) forming BZD binding site, take part in forming several H-bonds between the agonists and the receptor. Ser205, Thr207, Tyr160, and His102 of α1 subunit and Thr207 of γ2 subunit are mainly i
Who reads Insights into the molecular mechanism of triazolopyrimidinone derivatives effects on the modulation of α1β2γ2 subtype of GABAA receptor: An in silico approach?
It is typically read by researchers, students, and practitioners in Biochemistry, Genetics and Molecular Biology.
- Author
- Zohreh Shafiee; Leila Karami; Mahmood Akbari; Elham Rezaee; Malik Maaza; Sayyed Abbas Tabatabai; Gilda karimi
- Publisher
- Elsevier BV
- Published
- 2022
- Language
- EN
- Field
- Biochemistry, Genetics and Molecular Biology (Life Sciences)