Exploration of experimental, theoretical, Hirshfeld surface, molecular docking and electronic excitation studies of Menadione: A potent anti-cancer agent

Abstract

In this report, experimental, Computational analysis of menadione (2 methyl-1,4 nathoquinone) has been carried out theoretically by (DFT) density functional theory using B3LYP method with 6-311++G (d,p) basis set. Vibrational spectroscopic study and various other parameters have been accomplished. AIM theory (Atoms in molecules) is used to calculate the ellipticity, iso-surface projection by electron localization function, and binding energies. The computational theoretical spectra of FT-IR showed great agreement with the experimental results. A detailed description of crystal surface intermolecular interactions was carried out and Hirshfeld surface analysis, fingerprint plots were drawn via crystal explorer software. The NBO study helped in analyzing the donor and acceptor interaction. The nucleophilic and electrophilic interactions of the molecule were determined by the Fukui function and Molecular Electrostatic Potential (MEP). TD-DFT with PCM model was done with different solvents. Exploration of electron excitation from occupied to unoccupied orbitals in a single pair of electrons takes place. With DMSO and MeOH as solvents, hole and electron density distribution maps (EDD and HDD) were drawn in an excited state. The HOMO → LUMO energy gap showed the strength and stability of the molecule. With the help of the electrophilicity index and other parameters, the biological potency of the molecule is theoretically estimated. The drug-likeness was also studied and molecular docking was done using different proteins and with binding energy −9.5, −8.3, and −6.2. The biomolecular stability was investigated using a molecular dynamics simulation.