Open AccessIn Vitro and In Silico Characterization of Antimalarial Myristicyl Propanoate
Author(s) -
Kamilia Mustikasari,
Joshua Eka Harap,
Noor Cahaya
Publication year - 2020
Publication title -
iop conference series. earth and environmental science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.179
H-Index - 26
eISSN - 1755-1307
pISSN - 1755-1315
DOI - 10.1088/1755-1315/499/1/012010
Subject(s) - chemistry , stereochemistry , hydrogen bond , in silico , enzyme , residue (chemistry) , ligand (biochemistry) , in vitro , docking (animal) , biochemistry , receptor , organic chemistry , molecule , medicine , nursing , gene
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. IC 50 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 PHE 58 . In addition, hydrophobic bonds occured in several amino acid residues such as THR 185 , TRY 57 , CYS 15 , ILE, ILE 14 , TYR 170 , ASP 54 , MET 55 , ALA 16 , LEU 46 . The results of characterization in vitro and in silico of the myristicyl propanoate compounds showed that the compounds are inactive as an antimalarial.