Molecular Docking, Structural Examination, Reactive Sites Identification (Homo–Lumo, Mep) of 6-Phenylpteridine 2, 4, 7-triamine: Potential Bacterial Inhibitor

Abstract

Heterocyclic compounds are mostly used in pharmaceutical purposes. In this present study, we investigated molecular structure properties, delocalization of charge and energy density of atoms of 6-phenylpteridine 2,4,7-triamine. The topological properties like as the electron localization function and the laplacian of the electron density are calculated with the help of Bader’s Atoms in Molecules theory. Linear polarizability parameters are calculated. Band gap energy (Bgap= 3.9253 eV) of headline compound is predicted from the highest occupied molecular orbital and lowest unoccupied molecular orbital’s (HOMO-LUMO) energies. Reactive sites are identified from molecular electrostatic potential. Drug likeness and absorption, distribution, metabolism, excretion and toxicity (ADMET) properties are studied. Molecular docking is performed to explore the detailed biological information of headline compound. Protein ligand interaction is found with two bacterial targets.