Year : 2020 | Volume
: 12 | Issue : 6 | Page : 763--767
Docking study on anti-HIV-1 activity of secondary metabolites from Zingiberaceae plants
Muhammad Sulaiman Zubair1, Saipul Maulana1, Agustinus Widodo1, Alwiyah Mukaddas1, Ramadanil Pitopang2
1 Department of Pharmacy, Science Faculty, Tadulako University, Palu 94118, Indonesia
2 Department of Biology, Science Faculty, Tadulako University, Palu 94118, Indonesia
Introduction: Human immunodeficiency virus type-1 (HIV-1) that causes acquired immunodeficiency syndrome (AIDS) has become a worldwide health problem today. There are approximately 30 anti-HIV-1 drugs that have been used in the treatment of AIDS. However, effective anti HIV-1 agents with less side affect and high inhibition potency are still in demand. Objective: The objective of this study was to identify the potential compounds from Zingiberaceae plants that might be active as anti-HIV-1 by molecular docking. Materials and Methods: Molecular docking simulation was performed by using AutoDock 4.2 on Linux operation system. Docking protocol was validated by using root mean square deviation (RMSD) value using redocking and cross-docking methods. The reported metabolites from Zingiberaceae plants were docked on HIV-1 protease, integrase, and reverse transcriptase protein enzymes. Results: The docking result showed that the genera of Zingiber, Etlingera, Alpinia, Hedychium, and Boesenbergia have potential metabolites that inhibit HIV protease, integrase, and reverse transcriptase enzymes by possessing lower docking energy than native ligand of amprenavir, raltegravir, and nevirapine. Among the metabolites, noralpindenoside B and alpindenoside A from Alpinia densespicata inhibited protease enzymes with the lowest docking energy of -18.02 and -17.90 kcal/mol, respectively. Meanwhile, panduratin E from Boesenbergia pandurata Roxb. and 5α,8α-epidioxyergosta-6,22-dien-3β-ol from Etlingera elatior showed the lowest docking energy on integrase protein with docking energy of -11.97 and -11.41 kcal/mol, respectively. Pahangensin A from Alpinia pahangensis Ridley showed the lowest docking energy on reverse transcriptase enzyme with docking energy of -13.76 kcal/mol. Conclusion: The docking molecular study has identified the possible potential compounds from Zingiberaceae plants that might be used for anti-HIV-1 treatment. So, this study suggested further isolation and purification of the predicted compounds.
Dr. Muhammad Sulaiman Zubair
Department of Pharmacy, Science Faculty, Tadulako University, Jalan Soekarno Hatta Tondo, Palu.
|How to cite this article:|
Zubair MS, Maulana S, Widodo A, Mukaddas A, Pitopang R. Docking study on anti-HIV-1 activity of secondary metabolites from Zingiberaceae plants.J Pharm Bioall Sci 2020;12:763-767
|How to cite this URL:|
Zubair MS, Maulana S, Widodo A, Mukaddas A, Pitopang R. Docking study on anti-HIV-1 activity of secondary metabolites from Zingiberaceae plants. J Pharm Bioall Sci [serial online] 2020 [cited 2022 Aug 14 ];12:763-767
Available from: https://www.jpbsonline.org/article.asp?issn=0975-7406;year=2020;volume=12;issue=6;spage=763;epage=767;aulast=Zubair;type=0