Abstract
Cancer refers to a group of diseases caused by the abnormal growth and uncontrolled division of cells with the potential to spread over the surrounding tissues. Methylprednisolone is a corticosteroid that exhibits a broad spectrum of anti-inflammatory and antioxidant properties. In this study, the structural analysis (bond length, bond angle), spectroscopic (FTIR, Raman, SERS), and anticancer activity study of Methylprednisolone are carried out. The geometrical optimization and the theoretical vibrational analysis are performed at B3LYP/6–311 + G(d,p) computational level under density functional theory (DFT) and correlated with experimental data. The NBO and AIM analyses are conducted to probe the intramolecular charge transfer behavior and the strength of interactions. The MEP and HOMO-LUMO analyses are carried out to study the reactivity of the complex. The molecular docking analysis is performed against some cancer-related target proteins, which shows better inhibitory activity of Methylprednisolone against the 2VCJ (skin cancer) receptor with the binding energy of − 8.21 kcal/mol.
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