Computational investigation of zerumbone as an inhibitor of TNF-alpha using molecular dynamics and molecular docking methods
Background: There are several reports on the anti-cancer property zerumbone such as breast, cervical and ovarian cancer. But the investigation on the actual protein target is the least concern and there are few reports on the inhibitory effect of zerumbone against specific cancer-causing proteins and enzymes. Therefore, investigation is required in a much deeper molecular level. Objective: To determine the anti-proliferative activity of Zerumbone against cervical cancer cell and assessing its TNF-α enzyme inhibitory action. Methods: The investigation emphasized anti-cancer activity of zerumbone against HeLa cells on and its subsequent TNF-α assay. Further, computational studies of Zerumbone as an inhibitor of TNF-α were carried out using computational techniques such as docking and MD simulations. Results and Discussion: From the molecular docking analysis, it was observed and substantiated that the α,β-Unsaturated carbonyl scaffold is the main driving force for its anti-cancer activity in zerumbone and inhibition of TNF-α. Conclusion: Zerumbone might be potent anti-cancer agents targeting the HeLa cancer cell lines and inhibiting the TNF-α enzyme.