Arief Hidayatullah, Wira Eka Putra, Sustiprijatno, Muhaimin Rifa’i, Muhammad Fikri Heikal, Diana Widiastuti
The oncoprotein E6, a pivotal player in HPV-16-induced cancer, has long been the focus of extensive research. Building upon our previous study, we identified asarinin and thiazolo[3,2-a] benzimidazole-3(2H)-one-(2-fluorobenzylideno)-7,8-dimethyl (thiazolo) as potential potent anti-HPV-16 E6 oncoprotein agents. Utilizing the UniProt-derived E6 sequence, we employed I-TASSER to model the protein’s three-dimensional structure. Subsequent molecular docking via AutoDock Vina, coupled with a 1,000 ps dynamic analysis under physiological parameters, revealed that both asarinin and thiazolo have a high chance of forming stable protein-ligand complexes with HPV-16 E6, displaying distinct molecular dynamic properties. Thiazolo exhibited superior stability in simulation, evident in ligand conformation and movement graphs, while asarinin excelled in terms of contact residues. Furthermore, SASA, hydrogen bond graphs, and the DCCM graph collectively underscore the comparable potential of both drugs as robust inhibitors of the HPV-16 E6 oncoprotein. © 2024 by the authors.
United Nations Development Programme Indonesia, Health Governance Initiative, Eijkman-RSCM Building, Jakarta, Indonesia; Universitas Negeri Malang, Faculty of Mathematics and Natural Sciences, Department of Applied Sciences, Biotechnology Study Program, East Java, Indonesia; National Research and Innovation Agency, Research Center for Plant Conservation, Botanic Gardens and Forestry, Cibinong, West Java, Bogor, Indonesia; Brawijaya University, Faculty of Mathematics and Natural Sciences, Department of Biology, East Java, Indonesia; Universitas Negeri Malang, Faculty of Mathematics and Natural Sciences, Department of Biology, East Java, Indonesia; Universitas Pakuan, Faculty of Mathematics and Natural Science, Department of Chemistry, West Java, Indonesia
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