Bioinformatic Screening of Human Papillomavirus (HPV) E1 and E2 Inhibitor(S) from Phyllanthus Emblica and Ficus Religiosa

Human papillomavirus (HPV) infection is a prevalent, life-threatening disease and cause of cancer among women. Therefore, in recent years, developing novel anti-HPV agents is highly regarded. The study was planned to bioinformatic screening for E1 and E2 potential inhibitors of HPV serotypes including 16,18,31,33 and 45 types from medicinal plants. This is a descriptive-analytic study. In the first step, three-dimension structure of phytochemicals were retrieved from PubChem database and then the cell cytotoxicity and mutagenesis potential of them were evaluated. In the next step, the amino acid sequences of two key proteins of mentioned types of HPV including E1 and E2 were obtained from Uniprot database. Furthermore, the conserved and variable regions of the protein sequences were predicted using multiple sequence alignment method. Finally, the three-dimension structure of mentioned proteins was determined by homology modeling method and potential interactions of the phytochemicals with the proteins were investigated using molecular docking method through Autodock 4.2.6 software.
Findings: The results demonstrated that ursolic acid has no cytotoxicity and mutagenesis potential with appropriate physicochemical properties. Results also showed that mentioned compound had strong interaction with both E1 and E2 of all studied serotypes. Furthermore, the evaluation of ursolic acid and E1 and E2 interactions showed that amino acid is involved in conserved regions of mentioned serotypes. Based on the obtained results of present study ursolic acid could be good candidate for more in vitro and in vivo studies of its anti HPV activity