In silico study of natural inhibitors for human papillomavirus-18 E6 protein

Globally, the leading cause of death from cancer in women is infection with the human papillomavirus (HPV). This calls for imperative actions to explore anticancer drugs against this threatening viral infection, in which case, natural ingredients are presumed to be a promising source. Several studies show that plant-origin compounds such as allicin, apigenin, capsaicin, cyanidin, fisetin, genistein, laricitrin, naringenin, piperine, and syringetin have demonstrated therapeutic effects against several cancer types. In this study, the interaction mechanism of these compounds with HPV-18 E6 oncoprotein, that is known to downregulate tumor suppressor p53, was predicted using an in silico approach. Molecular docking simulations of natural ligands and E6 protein were performe, followed by chemical interaction analysis and 3D molecular visualization. Results indicated that fisetin is the best natural inhibitor as it has the lowest binding energy. It is highly recommended that the results of this study be used as a reference in designing anticancer drugs in vitro and in vivo.