Identification of phytochemicals as potential inhibitors against E6 protein of High-Risk Human Papillomavirus 16(HPV 16) via In-Silico Structure-Based Virtual Screening Approach
Abstract
Background: The human papillomavirus (HPV) is a potentially fatal infection and the most common cause of cancer related feminine mortality around the world, thus requiring the design of anticancer drugs. The E6 oncoprotein is one of the most investigated therapeutic targets for cancer treatment. E6 oncoprotein plays a major role in tumor progression and cell immortalization. The E6 protein leads to the degradation of tumor suppressor protein P53 via interacting with E6 binding protein E6AP. Therefore, inhibiting the E6 protein can be a potential target for HPV.
Methods: In this study we performed virtual screening of 2296 phytochemicals library from MPD3 database against E6 protein.
Results: Three compounds were picked out as potential inhibitors. These compounds were selected considering their binding energy and hydrogen bond interactions. Further to verify the stability of the docked complexes 100ns molecular dynamics simulations were carried out.
Conclusion: Keeping in view the numerous analyses, we suggest that the potential three compounds could prove relevancy regarding the anti-HPV therapeutic advancements.
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