Quantum Chemical, Molecular Docking, and Dynamics Simulation Studies of 2,6‐Pyridinedimethanol

Abstract

An experimental and theoretical analysis of 2,6‐pyridinedimethanol (2,6‐PDM) is presented here. The DFT and B3LYP methods with a 6–311++G (d,p)basis set were applied to obtain theoretical results. The molecular structure of the monomer and dimer were enhanced. The estimated and measured geometrical characteristics and spectrum were analyzed and were demonstrated to be in close agreement with one another. MEP and Fukui functions gave details about reactive areas and charge distribution of the molecule. The techniques of the Hirshfeld method and fingerprint graphs were carried out to investigate the intermolecular relationship of crystalline surfaces. Docking studies were carried out on 1BX4, 2BBW, 2I6B, 4O1L, 6TA0, and TB8H proteins, and drug similarity was also determined via the drug‐likeness properties. The stability and interaction of ligands with receptors have been studied with molecular dynamics simulation.