Molecular docking and molecular dynamic study of multiple medicinal plants’ bioactive compounds as human papillomavirus type 16 E5 protein inhibitor

Abstract

Cervical cancer is the second most prevalent form of cancer in Indonesia. HPV16 and HPV 18 are the leading causes of cervical cancer, accounting for 70-90% of cases. The E5 protein may play a critical role in the disease’s development. Although the high-risk (HR) version of this protein may have some benefits in evading the immune system through MHC I and influencing the cell cycle via p21/p27, very few studies have been performed owing to its tiny size and high hydrophobicity. The purpose of this research is to predict the anti-viral activity of asarinin and thiazolo[3,2-a]benzimidazole-3(2H)-one,2-(2-fluorobenzylideno)-7,8-dimethyl (thiazolo) using molecular docking and molecular dynamics. The docking results showed that the two candidate drugs had a lower docking affinity than rimantadine but comparable stability. Both potent compounds are predicted to disrupt MHC I localization in the ER, the ability of infected cells to proliferate, and the virion assembly process. In contrast, rimantadine is predicted to disrupt infected cells’ proliferation ability via the epidermal growth factor receptor (EGFR) regulation and inhibit the activation process of mitogenic signalling in keratinocytes.