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All Journal JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA
Iman Akhyar Firdausy
Department of Biochemistry, Faculty of Mathematics and Natural Sciences, Institut Pertanian Bogor, Bogor, Indonesia
Chemistry Education Health Professions Medicine & Pharmacology Other

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Molecular Docking: Bioactive Compounds in Indramayu Mango (Mangifera indica L.) Peel Waste as NS5B Hepatitis C Virus (HCV) Inhibitor Gusnia Meilin Gholam; Mustika Luthfia; Iman Akhyar Firdausy
JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Vol. 10 No. 1 (2023): JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA
Publisher : Universitas Airlangga

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jfiki.v10i12023.1-10

Abstract

Background: Hepatitis C is caused by hepatitis C virus (HCV) infection. HCV infection is one of the biggest causes of chronic liver disease. About 60-80% of patients with acute hepatitis C will develop chronic hepatitis C. Objective: This study aimed to analyze the potential of mango peel compounds as HCV NS5B inhibitors. Methods: The methods in this study are ligand preparation, physicochemical and pharmacokinetic predictions, protein structure preparation, molecular docking, data analysis, and visualization. Results: The results showed that the test ligands had binding free energies close to the reference ligands, namely Mangiferin -7.862 kcal/mol and respectively D-(+)-Maltose -6.453 kcal/mol, Dibutyl – phthalate -6.326 kcal/mol, bis-β-D-fructofuranose 1,2':2,3'-dianhydride -6.249 kcal/mol, 16-Heptadecyne-1,2,4-triol -5.476 kcal/mol, 3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid -5,360 kcal/mol, Trigonelline -4.905 kcal/mol, Hexitol -4.552 kcal/mol, α-Glucoheptitol -4.403 kcal/mol. All the test ligands bind the NS5B active site with hydrogen bonds. Furthermore, the ligand-receptor complex has a dissociation constant value and hydrogen bond length. Conclusion: The results showed that Mangiferin was the most potential ligand in inhibiting NS5B HCV of all the test ligands used.
Co-Authors Gusnia Meilin Gholam Mustika Luthfia