Phytochemical Analysis and In Silico Anti-HIV Activity Studies of Compounds from Jatropha curcas Leaves Extracts

Abstract

Human immunodeficiency virus infection is a global public health concern, despite breakthroughs in its treatment. In many countries, medicinal plants remain a viable treatment option for HIV/AIDS. To gain insight into Jatropha  curcas anti-HIV potential, this study aimed to identify phytochemicals present in J. curcas leaf extract and investigate their interaction with HIV-1 enzymes. Gas chromatography- mass spectrometry was used to identify the phytochemicals in aqueous extract of J. curcas leaves, and molecular docking studies were performed with the identified phytochemicals and HIV-1 enzymes. Sixteen (16) phytochemicals were identified from J. curcas  extract, with eicosanoic acid having the highest relative percentage area of 38.7%. Other phytochemicals found in large amounts include cis-11-eicosanoic and pentadecanoic acids. The molecular docking analysis predicted how the major compounds in J. curcas extracts interact with HIV target enzymes. Thymol had moderate docking scores (-4.34) and stronger binding affinity with HIV-1 integrase, but only moderate affinity with HIV-1 reverse transcriptase and protease. Eicosanoic acid only showed notable interaction with HIV-1 protease, with binding affinity of -4.2. Molecular docking studies indicated the potential of J. curcas phytochemicals to interact with HIV-1 enzymes, implying that eicosanoic acid and thymol present in J. curcas could poses anti-HIV activity