The Computational Study, 3D-QSAR, and Molecular Docking Study of 2-Amino 5-Methyl Pyridine

Abstract

The indeed optimized structure of the 2-Amino 5-Methyl Pyridine (2A5MP) and its minimum energies were analyzed by using B3LYP functional with B3LYP/6-311++G (d, p) basis set. The first hyperpolarizability (β), polarizability (α), and dipole moment (μ) of the compound were computed and the results were reported. The Mulliken charges, atomic polarizability tensor (APT) charges and HOMO-LUMO energy difference were calculated. This energy difference illustrates the properties of optical polarizability, chemical hardness/softness, and kinetic stability/reactivity of a molecule. NBO analysis was executed to know the transfer of electrons within the molecule and molecular electrostatic potential (MEP) analysis was also performed. The docking procedure was accomplished between 2- amino 5-methyl pyridine and rigid protein receptors. Druglikeness principles are based on the rules of Lipinski and Veber appraise that the title molecule had the ideal physicochemical and pharmacokinetic properties to be a good drug candidate orally. The docking studies were carried out and analyzed in order to understand the binding mode of the titled compound and it was found to have a binding energy of −3.32 kcal/mol.