Degree-based topological indices, quantum computational, molecular docking and biological evaluations of o-nitroacetanilide

Abstract

In this current work, the solute–solvent, electron behavior, wave function, and biological properties of o-nitroacetanilide were computed using a B3LYP/6–311++G(d,p) set. The spectroscopic characterization of ONA has been observed using UV–Vis correlated with the TD-SCF method in the IEFPCM model, which interpreted gas and polar, non-polar solvents. The energy gap values are explored through gas, DMSO and benzene, which describes less stability, more reactivity and best biological activity of the ONA. The stable optimized structure was estimated with topological (ELF, LOL, and RDG) properties determined using wave function to predict electron density and non-covalent interaction of the bio-molecular ONA chemical structure. The MEP surface plot was used to predict the reactivity sites of nucleophilic attack and electrophilic attack in gas and various solvents. The drug-likeness of the title compounds have been determines their potential for bioavailability through Lipinski Rule of five. The degree-based topological indices are used to describe physiochemical parameters to predict biocomponents. Finally, the biological uses of ONA were discovered through antimicrobial analysis. Molecular docking examines the protein–ligand interaction and stability of the title molecules targeted by the anti-cancer activity receptors 4CG9 and 4CGA, which exhibit −5.63 and −5.25 kcal/mol of ONA, respectively. The theoretical evaluation may enable chemists and pharmaceutical professionals to forecast the medication qualities without need for experimental testing and time-consuming towards future perspective.