DFT, Molecular Docking and In-Silico ADME Studies of 2-(2-(4-Chlorophenyl)Benzo[D]-Oxazol-5-Yl)Propanoic Acid Compound

As crucial building blocks of several chemical compounds, benzoxazole derivatives are currently garnering increased interest from chemists and biochemists for the creation of novel medications and pharmaceutical research. In this research, density functional theory (DFT) and B3PW91/B3LYP methods with 6-31G(d,p) basis set were used to optimize the molecular electrostatic potential (MEP), molecular orbital (HOMO-LUMO gap, hardness and softness), Nonlinear optical (NLO) and Mulliken charges properties of 2-(2-(4-chlorophenyl)benzo[d]oxazol-5-yl)propanoic acid (BOXP), a benzoxazole derivative. Additionally, the molecule conforms with Lipinski's rule and has promise in terms of bioavailability, according to pharmacokinetic parameters analyzed by ADME (absorption, distribution, metabolism, excretion) analysis utilizing Schrödinger Admetlab 2.0 software. Finally, molecular docking analysis was performed for 2HQ6 (colon cancer) and 4JPS (lung cancer), which are known target enzymes in cancer therapy. In the docking analysis, a score of -9.30 kcal/mol was obtained for the 2HQ6 enzyme code, while a score of -8.60 kcal/mol was obtained for the 4JPS enzyme code. These findings indicate that BOXP is a valuable molecule candidate for pharmaceutical development.