Main Article Content

Abstract

Molecular docking is the identification of ligand’s correct binding geometry i.e. pose in the binding site and estimation of its binding affinity for rational design of drug molecule. The current study endeavored the high throughput in silico screening of 56 derivatives of dihydropyridazin-3(2H)-one docked with human cytosolic branched chain amino transferase using PyRx-virtual screening tool. Out of 56 compounds, almost all the test compounds showed very good binding affinity score. Gabapentin was used as standard drug which shows binding affinity of -6.2. On the basis of H-bond interactions, compounds 3, 9, 11, 25, 26, 31, 34, 39, 47, 48, 51, 54, 56 were found to be potent outcome for anticonvulsant activity. Compounds 11, 25, 39, 56 showed excellent H-bond interactions with protein active site, Among which compound 11 showed the outstanding interactions with acceptable bond length 2.34, 2.57, 2.62, 3.03 Å.

Keywords

Molecular docking Dihydropyridazin-3(2H)-one Amino transferase PyRx-virtual Gabapentin.

Article Details

How to Cite
Prasad, S., Lal Khokra, S., & Devgun, M. (2021). Molecular Docking Studies of Dihydropyridazin-3(2H)-one Derivatives as Anticonvulsant Agents. Asian Journal of Organic & Medicinal Chemistry, 6(4), 270–283. https://doi.org/10.14233/ajomc.2021.AJOMC-P349

References

Read More