Rationale for antioxidant interaction studies of 4-bromo-1-isothiocyanato-2-methylbenzene - An experimental and computational investigation

Possessing multiple pharmaceutical activities make drug-like compounds more attractive. Therefore, if an anticancer compound can also halt progression of ovarian cancer cells through diminution of radicals, it would be important because reactive oxygen species produced in response to chemotherapeutics is a major complication in cancer treatment. Accordingly, the antioxidant activity of 4-bromo-1-isothiocyanato-2-methylbenzene, which we had recently reported for its activity against ovarian cancer, was investigated. DFT was employed to understand its mode of action and docking simulations were incorporated to evaluate possible interactions with myeloperoxidase. An assessment of the antioxidant potential of this anticancer compound is now presented.