Molecular Docking Studies of Potential Quercetin 3,4-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside as Inhibitor antiMalaria Nya Daniaty Malau (a*), S T Azzahra (b)
a) Physics Education Department, Universitas Kristen Indonesia *malaunyadaniaty[at]gmail.com b) Chemistry Education Department, Universitas Kristen Indonesia
Abstract
The aims of this research is to analysis the potential Quercetin 3,4-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside as an inhibitor Plasmodium falciparum Enoyl Acyl Carrier Protein Reductase (PfENR) compound for antimalaria. The method used to analysis the potential Quercetin 3,4-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside as an antimalaria was insilico approach by molecular docking using Autodock Vina. Based on the free energy parameter analized , the value of free energy is -11.6 kcal /mol with 5 repetisions. The free energy value from the analysis results was quite low, this means that Quercetin 3,4-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside is stable to be used as an inhibitor of Plasmodium falciparum Enoyl Acyl Carrier Protein Reductase (PfENR). Because the lower the free energy of a molecule the more stable the molecule. Based on hydrogen bond parameters, there were hydrogen bonds in Quercetin 3,4-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside and PfENR receptors. This shows that Quercetin 3,4-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside binding PfENR receptors to strong and stable. Based on the parameters of the analysis of Ligand and Receptor Interactions also showed that Quercetin 3,4-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside compounds were stable used as Plasmodium falciparum Enoyl Acyl Carrier Protein Reductase (PfENR inhibitors for antimalaria.
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