Molecular Docking Study of 3-Amino-4-(Boc-Amino) Pyridine

In our previous work (Indian J Phys., 93(9):1113-1122 (2019)), utilizing Density Functional Theory (DFT), some essential properties of 3-Amino-4-(Boc-amino) pyridine (Henceforth referred to as the analyzed molecule) were investigated, including its molecular geometry, electronic properties, vibrational frequencies, and nonlinear optical performance. In this study, the molecular docking study is also carried out to investigate protein-ligand interactions between the analyzed molecule and the target protein amyotrophic lateral sclerosis. The findings shows that the lowest binding energy for the analyzed molecule is -5.25 Kcal/mol. By depending on docking results, the analyzed molecule could be an effective drug candidate for amyotrophic lateral sclerosis.