Structural, Fukui, non-covalent analysis, molecular docking, free energy landscapes, and principle component analysis of biological active 1,8-naphthalic anhydride

Abstract

The present investigation involved the utilization of density functional theory to quantum chemical estimates and vibrational spectral evaluation of 1,8-Naphthalic anhydride (NTAH). Our investigation includes optimizing molecular structure, analyzing natural bond orbitals analysis and determining natural charges. Molecular electrostatic potential investigation allowed us to classify both electrophilic and nucleophilic sites. In order to comprehend NTAH's chemical reactivity and stability, nous additionally evaluated the highest occupied molecular orbital to lowest unoccupied molecular orbital energies. Additionally, we investigated how the solvent affected the kinetic stability, responsiveness, and electrical characteristics of NTAH in solvent and gas. Noncovalent contacts were investigated using Hirshfeld surface methodology. Furthermore, we assessed NTAH’s biological function capability and drug-likeness using molecular docking. Comparing NTAH’s energy gap in water (3.962 eV) against gas (4.065 eV), DMSO (3.964 eV), and methanol (3.965 eV), quantum characteristics showed that NTAH was more reactive in water. Since NTAH complied with Lipinski’s rule of five experiments exhibited good drug-likeness and bioavailability. Promising binding affinities of −6.16, −5.8, −5.5, −6.24, and −5.92 kcal/mol were observed in molecular docking tests toward proteins 5X5D, 6ZXO, 6OJU, 1HW3, and 6K7Q indicating possible anticancer chemotherapeutic efficacy against these proteins.