Open AccessMolecular Docking Studies of Potential Quercetin 3,4’-dimethyl ether 7-alpha-LArabinofuranosyl-(1-6)-glucoside as Inhibitor antimalaria
Author(s) -
Nya Daniaty Malau,
St Fatimah Azzahra
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1428/1/012057
Subject(s) - glucoside , quercetin , stereochemistry , ether , chemistry , autodock , hydrogen bond , dimethyl ether , docking (animal) , molecule , organic chemistry , biochemistry , antioxidant , medicine , alternative medicine , nursing , pathology , methanol , in silico , gene
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.