Molecular Docking Studies of Potential Quercetin 3,4'- dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside as Inhibitor antimalaria

Malau, Nya Daniaty and Azzahra, St Fatimah (2020) Molecular Docking Studies of Potential Quercetin 3,4'- dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside as Inhibitor antimalaria. Journal of Physics: Conference Series, 1428. pp. 1-8.

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Abstract

The purpose 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 ΔG, the value of free energy ΔG is -11.6 kcal /mol with 5 repetisions. The free energy ΔG value from the analysis results was relatively 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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