Investigation on 5-Isopropyl-2-Methylphenol via Quantum Chemicals, Pharmacokinetics, Molecular Docking and Cytotoxicity Evaluation Against Breast Cancer

The 5-isopropyl-2-methylphenol (5IP2MP) molecule, a monoterpenoid phenol mostly existing in the essential oil of Origanum vulgare L., was used as a potent breast cancer inhibitor in this present investigation. First, the structural and spectroscopic properties of the 5-isopropyl-2-methylphenol (5IP2MP) molecule were assessed via density functional theory (DFT) calculation. The structural optimization was performed through the DFT/B3LYP method with the 6-311++G (d,p) basis set, and the structural geometry was calculated. From the optimized structure of 5-isopropyl-2-methylphenol, vibrational frequencies were allotted and related with analytically calculated vibrational frequencies, the UV–Visible spectrum was theoretically simulated, and absorbance was experimentally confirmed. The 5-isopropyl-2-methylphenol’s reactive potential was further investigated through a molecular electrostatic potential surface. Exploiting the HOMO-LUMO energies and energy gap, the molecular reactivity and stability of the 5-isopropyl-2-methylphenol molecule were assessed. Mulliken and natural population analysis revealed the charge distribution over the atoms of 5-isopropyl-2-methylphenol. The bioactivity of the 5IP2MP was confirmed through natural bond orbital analysis. Thermodynamic evaluation has been utilized to acquire values of 5-isopropyl-2-methylphenol’s thermodynamic parameters that reveals the thermal stability of the title molecule. To determine the bonding domains and weakest interactions in 5IP2MP, topological investigations have been carried out based on electron localization function, localized orbital locator and reduced density gradient. Through the DPPH assay, the antioxidant potential was confirmed. The physicochemical and pharmacokinetic studies confirm the drug-likeness properties of 5-isopropyl-2-methylphenol. The anti-cancer potential of 5-isopropyl-2-methylphenol in contradiction to breast cancer proteins was confirmed through molecular docking analysis, which showed the highest binding affinity was detected against NAMPT with –7.9 kcal/mol. The previously chosen title chemical might be promoted as a possible pharmacological candidate for the development of new breast cancer prevention medications. The in vitro cytotoxicity studies exhibited the IC50 value of 67.96 [Formula: see text]g/ml with T-47D cells for a time period of 24 h. Overall, this study showed that the 5IP2MP molecule possesses better structural stability, reactivity and excellent anticancer activity in both in silico and in vitro studies.