Virtual screening of Indonesian herbal database as HIV-1 reverse transcriptase inhibitor.

Faculty Of Pharmacy, University Of Indonesia, Depok 16424, Indonesia ,Rezi Riadhi Syahdi,Abdul Mun’Im,Heru Suhartanto,Arry Yanuar

doi:10.6026/97320630081206

Faculty Of Pharmacy, University Of Indonesia, Depok 16424, Indonesia , Rezi Riadhi Syahdi + Show 3 more

Open Access

https://doi.org/10.6026/97320630081206

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Journal: Bioinformation	Publication Date: Dec 8, 2012
Citations: 15	License type: cc-by

Affiliation: University of Indonesia

Abstract

HIV-1 (Human immunodeficiency virus type 1) is a member of retrovirus family that could infect human and causing AIDS disease. AIDS epidemic is one of most destructive diseases in modern era. There were more than 33 million people infected by HIV until 2010. Various studies have been widely employed to design drugs that target the essential enzymes of HIV-1 that is, reverse transcriptase, protease and integrase. In this study, in silico virtual screening approach is used to find lead molecules from the library or database of natural compounds as HIV-1 reverse transcriptase inhibitor. Virtual screening against Indonesian Herbal Database using AutoDock4 performed on HIV-1 reverse transcriptase. From the virtual screening, top ten compounds were mulberrin, plucheoside A, vitexilactone, brucine N-oxide, cyanidin 3-arabinoside, alpha-mangostin, guaijaverin, erycristagallin, morusin and sanggenol N.

Highlights

HIV-1 is a member of retrovirus family that cause AIDS in human
HIV contains RNA genomic in its virion, and within host cell it will be converted by reverse transcriptase to cDNA which in turn will be integrated into the host cell to produce essential protein of new viral maturation [4]
FDA clinically approved HIV-1 reverse transcriptase inhibitors could be categorized into nucleoside reverse transcriptase inhibitors (NRTIs), nucleotide reverse transcriptase inhibitors (NtRTIs), and non-nucleoside reverse transcriptase inhibitors (NNRTIs)

Summary

Introduction

AIDS epidemic is considered as one of the most destructive disease in the modern era. It will make immune system weakened and leading into lethal opportunistic infection [1, 2]. When replicating in the host cell, HIV utilizes vital production enzymes to create mature virions. One of these enzymes is reverse transcriptase (RT). NRTIs were the first HIV drug approved for clinical use; it has structure similar to reverse transcriptase’s substrate but lack hydroxyl functional group at position 3'. NNRTIs target the binding site of HIV-1 reverse transcriptase directly [6]

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