In Vitro and In Silico Characterization of Antimalarial Myristicyl Propanoate

Myristicyl propanoate is an ester derived from myristicin, the most aromatic compound of Nutmeg (Myristica fragrans) which has been successfully synthesized. The myristicyl propanoate compound in this study was characterized in terms of its antimalarial activity in vitro and in silico using P. falci...

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Bibliographic Details
Published in:IOP conference series. Earth and environmental science 2020-06, Vol.499 (1), p.12010
Main Authors: Mustikasari, Kamilia, Eka Harap, Joshua, Cahaya, Noor
Format: Article
Language:English
Subjects:
Amino acids
Antimalarial activity
Antimalarial agents
Aromatic compounds
Covalent bonds
Dihydrofolate reductase
Energy value
Enzymes
Hydrogen bonding
Hydrophobicity
Ligands
Molecular docking
Myristicin
Nutmeg
Reductases
Residues
Thymidylate synthase
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Summary:Myristicyl propanoate is an ester derived from myristicin, the most aromatic compound of Nutmeg (Myristica fragrans) which has been successfully synthesized. The myristicyl propanoate compound in this study was characterized in terms of its antimalarial activity in vitro and in silico using P. falciparum and molecular docking studies of the Dihydrofolate Reductases-Thymidylate Synthase(DHFR-TS) enzyme, respectively. IC50 value of myristicylpropanoate as 751.96 μg mL−1, while the binding energy value of ΔG myristicyl propanoate ligand with receptors was -5.44 kcal mole−1 and the value of inhibition constant (Ki) was 103509 nM. Hydrogen bonding between the test ligand with the DHFTR-TS enzyme occured in one amino acid residue TRP48, and the π bond was observed in the amino acid residue PHE58. In addition, hydrophobic bonds occured in several amino acid residues such as THR185, TRY57, CYS15, ILE, ILE14, TYR170, ASP54, MET55, ALA16, LEU46. The results of characterization in vitro and in silico of the myristicyl propanoate compounds showed that the compounds are inactive as an antimalarial.
ISSN:1755-1307
1755-1315
DOI:10.1088/1755-1315/499/1/012010