Rahadian Zainul, Elsa Yanuarti, Siti Amiroch, Muhammad Thoriq Albari, Rismi Verawati, Amalia Putri Lubis, A.A.A. Murtadlo
This research explores the interaction of Masilinic Acid from the clove plant (Syzygium aromaticum) with the CD81 antigen to inhibit HIV virus regulation in silico. Using computational methods such as Pymol, Pyrex, and Protein Plus, we demonstrate that Masilinic Acid can significantly interact with the CD81 antigen. The obtained data shows binding affinities of -6.4, -6.2, and -5.7, and RMSD values of 0, 1.885, and 1.952. Further detailed interaction analysis with Protein Plus strengthens these findings, providing evidence of a strong interaction between Masilinic Acid and the CD81 antigen. This study also includes the testing of the Lepinski Rule of Five to assess the potential of Masilinic Acid as a drug candidate, with results indicating a mass of 472, three hydrogen bond donors, four hydrogen bond acceptors, a log P value of 6.2, and a molar reactivity of 134. These results indicate that Masilinic Acid has the potential as an inhibitor of the CD81-HIV interaction, which can be utilized as an effective antiviral strategy. © 2023 Phcogj.Com.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysic Informatics (CAMPBIOTICS), Universitas Negeri Padang Indonesia, Indonesia; Department of Biology, Faculty of Mathematics and Natural Science, Universitas Negeri Padang, Padang, Indonesia; Department of Mathematics, Faculty of Mathematics and Natural Sciences, Universitas Islam Darul'Ulum, Lamongan, Indonesia; Informatics Engineering, Faculty of Computer Sciences, Universitas Brawijaya, Malang, Indonesia; Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Generasi Biologi Indonesia Foundation, Gresik, Indonesia
