Interaction of Masilinic Acid from Clove Plant (Syzygium aromaticum) with CD81 Antigen in Inhibiting HIV Virus Regulation In Silico

Abstract

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. Key words: Masilinic Acid, Clove plant, CD81 antigen, HIV virus, In silico.