Screening of Reverse Transcriptase Inhibitor from Moringa oleifera Bioactive Compound through In Silico Study Againts HIV-1

Abstract

Human immunodeficiency virus type 1 (HIV-1) from the retrovirus family can trigger opportunistic diseases of the immune system or AIDS. In these conditions the immune system fails due to infection with bacteria, protozoa, fungi, and other viruses. HIV-1 has several enzymes consisting of reverse transcriptase (RT), integrase (INT), & protease (PR), all of which play an important role in the replication process. Reverse transcriptase plays a role in the formation of HIV-1 cDNA in several stages consisting of lysyl tRNA having a binding site, RT then adds a nucleotide to synthesize cDNA to the non-coding or U5 and R (repeat) region of the viral RNA. RT activity has a crucial role in viral replication and is very likely to be a target in drug design. This study aims to reveal the molecular mechanism of compounds from Moringa oleifera to be antiviral for HIV-1 through a bioinformatics approach. Kaempferitrin and β-sitosterol from Moringa oleifera are predicted to be HIV-1 antiviral agents. Both compounds can produce more negative binding affinity and weak bond interactions. This indicates the stability of the binding interaction that triggers the inhibitory activity.

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

“…Therefore, the findings of this research are expected to provide new directions for further research and development of anti-HIV drugs. [42][43][44][45][46][47][48][49][50][51][52][53][54] Figures 2 and 3 depict images of Masilinic Acid ligand and the CD81 antigen protein.…”

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“…In this stage, Pymol (https://pymol.org/), Pyrex (https://github.com/rlabduke/PyRx), and Protein Plus (https://proteind.plus/) software, were used for molecular modeling, simulation of molecular interactions, and analysis and visualization of the results. The in silico approach enabled efficient and effective study of the molecular interactions between Kaempferol and tyrosinase proteins, as well as assessment of their binding affinity [34][35][36]. The data obtained from the in silico stage was then interpreted.…”