DOCKING STUDY OF METHYL HESPERIDIN AS NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITOR
DOI:
https://doi.org/10.22159/ijpps.2018v10i3.22724Keywords:
Methyl hesperidin, nucleoside reverse transcriptase inhibitor, Autodock VinaAbstract
Objective: This study aims to analyze the methyl hesperidin physicochemical properties related to solubility and permeability, and the affinity of methyl hesperidin against reverse transcriptase HIV-1 activity as a competitive substrate.
Methods: This research was conducted using the computerized method, ChemOffice 15.0, to predict ligand physicochemical properties related to solubility and permeability, and Autodock Vina with Autodock Tools program to analyze ligand-receptor affinity.
Results: The analysis result of physicochemical properties of hesperidin and methyl hesperidin is respectively 300,27 g/Mol, 1,78, and 314,29 g/Mol, 2,04. The docking result shows that the binding energy of hesperidin, methyl hesperidin and zidovudine with receptor are respectively-8,0,-8,8 and-9,3 kcal/Mol. The type of interactions between receptor and hesperidin is van der Waals and phi-phi staked, methyl hesperidin are van der Waals, hydrogen bond, phi-sigma, and phi-phi stacked, and zidovudine is an attractive charge, hydrogen bond, and phi-sigma.
Conclusion: Methyl hesperidin has good solubility and permeability, and has affinity with the receptor, a substrate of reverse transcriptase HIV-1.Â
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