In silico study of natural inhibitors for human papillomavirus-18 E6 protein Proboningrat Annise1, Kharisma Viol Dhea2, Ansori Arif Nur Muhammad1, Rahmawati Rinza3, Fadholly Amaq1, Posa Gabrielle Ann Villar4, Sudjarwo Sri Agus5, Rantam Fedik Abdul6,7, Achmad Agung Budianto8,* 1Doctoral Program in Veterinary Science, Faculty of Veterinary Medicine, Universitas Airlangga, 60115, Surabaya, Indonesia 2Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Brawijaya, 65145, Malang, Indonesia 3Department of Chemistry, Faculty of Health Sciences, Muhammadiyah University of Surabaya, 60113, Surabaya, Indonesia 4School of Environmental Science and Management, University of the Philippines Los Banos, Los Banos, Philippines 5Department of Pharmacology, Faculty of Veterinary Medicine, Universitas Airlangga, 60115, Surabaya, Indonesia 6Department of Microbiology, Faculty of Veterinary Medicine, Universitas Airlangga, 60115, Surabaya, Indonesia 7Research Center for Vaccine Technology and Development, Institute of Tropical Disease, Universitas Airlangga, 60115, Surabaya, Indonesia 8Department of Health, Faculty of Vocational Studies, Universitas Airlangga, 60115, Surabaya, Indonesia *Corresponding Author E-mail: ab.achmad@vokasi.unair.ac.id
Online published on 14 June, 2022. Abstract 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. Top Keywords HPV, E6, Cervical cancer, Inhibitors, Virtual screening. Top |