Inspired by molecular dynamic simulation, exploring chemical constituents of alcoholic extract of Garuga pinnata computationally as inhibitors of GluN2B-containing NMDA receptors

Garuga pinnata a tree spotted in the Asian continent constitutes of constellation of phytochemicals in the whole tree from which the alcoholic extract of the leaf is the abundant source. The phytochemicals namely Amentoflavone, Garuganin-1, Garuganin-3, Garuganin-4, and Garuganin-5 were considered for the study as they have the anti-Alzheimer’s potential but the biological target has not been reported. So, to identify the target the phytochemicals were scrutinized by employing in silico methodologies namely molecular docking, molecular dynamics simulation, and ADMET prediction. Molecular docking revealed that Amentoflavone occupied the active site of the NMDA, and established interactions with Gln110, Glu236, Ile133, and Asp136 with an excellent docking score of −8.535 kcal/mol. Amentoflavone with the best docking score was selected for molecular dynamics which revealed that Amentoflavone maintained stability in the active site of the NMDA receptor with three hydrogen bond interactions in 100 ns time scale of the trajectory. Amentoflavone demonstrated an encouraging ADMET profile as compared to other phytochemicals. In the nut shell Amentoflavone displayed excellent in silico results and further may demonstrate an excellent in vitro NMDA inhibitory potential.