LC-MS Identification of Bioactive Compounds from the Methanol Extract of <i>Veitchia merrillii</i> Seeds as Potential Antiviral Agents Targeting HIV-1 Protease, Integrase, and Reverse Transcriptase: An In Silico Study

Human Immunodeficiency Virus type 1 (HIV-1) is one of the most dangerous viruses that attacks the immune system, causing acquired immune deficiency syndrome (AIDS). Enzymes such as protease (PR), integrase (IN), and reverse transcriptase (RT) are protein receptors that play crucial roles in the HIV replication process. Veitchia merrillii is a common ornamental plant in the Arecaceae family, with a high content of phenolic and flavonoid compounds. This study aimed to identify the compounds in the methanol extract of V. merrillii seeds that could be potential inhibitors of three receptors (protease, integrase, and reverse transcriptase) involved in HIV-1 replication. V. merrillii seed was extracted by maceration in methanol. Bioactive compounds in the extract were identified using ultra-performance liquid chromatography-mass spectrometry (UPLC-MS). The identified compounds were tested for their inhibitory activities against three HIV-1 enzymes using in silico studies. UPLC-MS analysis identified 39 compounds in the methanol extract of V. merrillii seeds. Molecular docking study revealed three compounds in the methanol extract of V. merrillii seeds, including epicatechin-3-O-gallate, 3-O-acetyl-16-α-hydroxydehydrotrametenol acid, and epigallocatechin gallate as potential inhibitors of three HIV-1 enzymes (protease, integrase, and reverse transcriptase) with binding affinities more stable than the control drugs. PASSOnline analysis found that these three potentially bioactive compounds have anti-HIV activity, thereby supporting the docking results. Further research, including in vitro and in vivo studies, are needed to substantiate the potential of this compound as an antiretroviral agent against HIV-1.