DFT Calculations, Molecular Docking, and Pharmacological Properties Investigation for 5-Benzoxazolecarboxylic Acid as a Target Anti-Cancer Agent

Abstract

In this study, the electronic properties of the 5-Benzoxazolecarboxylic acid molecule, a benzoxazole derivative, were calculated at the DFT/B3LYP/6-311++G(d,p) level of theory. Electronic properties and chemical reactivity of the optimized structure, such as Frontier molecular orbital (FMO), global and chemical reactivity descriptors, molecular electrostatic potential (MEP), and charge analyses (APT, Hirshfeld, and NBO), were investigated. Also, electronic properties are supported by electron localization function (ELF) and localized orbital locator (LOL) analyses. Toxicity effects such as mutagenic, tumorigenic, irritant, reproductive effect, and physicochemical properties such as druglikeness and drugscore were investigated. Molecular docking studies were conducted with the vascular endothelial growth factor receptor VEGFR-2 and the PARP-2 inhibitor, which is involved in many critical cellular processes, including DNA single-stranded fracture repair and cell death control, and its effectiveness in cancer treatment was investigated.