Computational Study on Anthrapyrazoles, Anthraisoxazoles, and Proposed Anthraisothiazoles: DFT and Molecular Docking Analysis

Abstract The current research involves a computational examination of the anthrapyrazoles, anthraisoxazoles, and proposed anthraisothiazoles using density functional theory (DFT). Through this analysis, it was found that the heterocyclic cores exhibit significant chemical reactivity, serving as electron donor spots and active sites for potential electrophilic attacks. Various quantum chemical parameters, such as chemical potential, hardness, softness, electronegativity, and electrophilicity index, were determined to better understand the molecular behavior. The molecular structure was optimized, and its electronic nature was quantified using quantitative molecular electrostatic potential (QMEP) plots. Nonlinear optical (NLO) properties, including polarizability, first‐order hyperpolarizability, and second‐order hyperpolarizability of proposed anthraisothiazoles (P15–P19), lie in between the anthrapyrazoles and anthraisoxazoles. In a molecular docking study, the inhibitory potential against topoisomerase IIα bound to DNA (PDB ID: 6ZY6) binding proteins was observed that the oxygen and nitrogen atom combinational anthraisoxazoles (P6–P14) played a crucial role in the binding interactions.