Structural, Spectroscopic, and C-H…O Hydrogen Bonding Interaction on Structure (Monomer and Dimer) Vibrational Spectroscopic, Fukui, NCI, AIM, and RDG Analysis Molecular Docking and Molecular Dynamic Simulation of Biological Active Pencycuron

Abstract

The prospective compound pencycuron (PNC) was probed using FT-IR, FT-Raman, NMR, and UV-Vis spectra and quantum chemical computation. Vibrational assignment pertaining to different modes of vibration with potential energy distribution has been augmented by normal coordinate analysis (NCA). The most stable minimum energy conformer was identified by performing potential energy surface scan (PES) along the rotational bonds at the B3LYP/6-311++G(d,p) level of theory. The chemical reactivity and stability of PNC were estimated based on the HOMO-LUMO energy gap and NBO approach. The overall picture of accumulation of charges on individual atoms of the molecule was predicted by molecular electrostatic potential (MEP) surface map which in turn identifies the nucleophilic and electrophilic region or sites. The intermolecular interaction in the PNC was confirmed by using Hirshfeld surfaces. Antifungal activity of the compound with different bacterial strains was validated by the agar well diffusion method. Ligand-protein interaction was explored by using molecular docking studies, while the pharmacokinetic aspects of the compound were probed using drug likeness and Absorption, Distribution, Metabolism, Excretion, and Toxicity properties. The stability of the title compound has been investigated via molecular dynamics simulation (MDS).