Molecular Docking Study of HIV-1 Antiretroviral Candidate via Reverse Transcriptase Inhibitor from Zingiber officinale var. Roscoe

Abstract

HIV-1 is a member of the Retrovirus and the virus causes AIDS in humans. AIDS affects the dynamics of the immune system leading to fatal opportunistic infections. Reverse transcriptase plays an important role as a functional enzyme in the viral replication process, the enzyme works to carry out the transcription process of ssRNA into cDNA and then initiates the viral integration process of the genome into the nucleus. Currently many use of HIV-1 NNRTIs, the nevirapine type, with a molecular mechanism that can bind to the active site of the HIV-1 reverse transcriptase enzyme to inhibit its activation. A new problem arises because the reverse transcriptase in HIV-1 undergoes a cross mutation and causes nevirapine resistance. Previous research using an in vitro approach showed the ability to inhibit the process of replication, attachment, and internalization of the virus shown by Zingiber officinale var. Roscoe, then another ability is that these herbal plants can trigger cell stimulation for interferon-β secretion. This study aims to screen the chemical compounds of Zingiber officinale var Roscoe for the discovery of new antiretrovirals through computational study. Zingiber officinale var. Roscoe is predicted to act as an antiretroviral agent through with a mechanism of HIV-1 reverse transcriptase activity inhibition at Pro95, Tyr181, Val179, Leu100, Tyr188, Val106, Leu234, Phe227, Tyr318, Asn103, Gly99 residues, β-sitosterol is predicted to act as a drug-like molecule, the antiretroviral potential of Zingiber officinale var. Roscoe must undergo further analysis to provide strong scientific evidence.

Molecular Docking Study of Nigella sativa Bioactive Compound as E6 Inhibitor Against Human Papillomavirus (HPV) Infection

“…The activity level of the query compound refers to the binding affinity score formed, the more negative it is, the stronger the possibility of ligand binding to the specific domain of the target protein. The docked molecular complexes are displayed on sticks, cartoons, and transparent surfaces through PyMol v2.5 software through the structural selection method 26,27,28 .…”