IN-SILICO SCREENING AGAINST ANTIMALARIAL TARGET PLASMODIUM FALCIPARUM ENOYL-ACYL CARRIER PROTEIN REDUCTASE

Berwi Fazri Pamudi; Azizahwati Azizahwati; Arry Yanuar

doi:10.22159/ajpcr.2017.v10s5.23114

Authors

Berwi Fazri Pamudi Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Indonesia, Depok, Indonesia
Azizahwati Azizahwati Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Indonesia, Depok, Indonesia
Arry Yanuar Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Indonesia, Depok, Indonesia

DOI:

https://doi.org/10.22159/ajpcr.2017.v10s5.23114

Keywords:

Antimalarial, Camellia sinensis, In-silico screening, Plasmodium falciparum enoyl-acyl carrier protein reductase

Abstract

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Â Objective: Malaria is a parasitic infection that causes worldwide health problems. The absence of an effective vaccine and Plasmodium strains that are resistant to antimalarial drugs emphasize the importance of developing new chemotherapeutic agents. The use of computers for in-silico screening, or virtual screening, is currently being developed as a method for discovering antimalarial drugs. One of the enzymes that can support the development of the malaria parasite is the Plasmodium falciparum enoyl-acyl carrier protein reductase (PfENR). Inhibition of these enzymes leads to Type II lipid biosynthesis inhibition on the parasite.

Methods: This research investigates the use of virtual screening to find PfENR inhibitor candidates. A molecular docking method using GOLD software and the medicinal plants in Indonesia database will be used. This target has been optimized by the removal of residues and the addition of charge. Ligand is expected to be an inhibitor of PfENR.

Results: In-silico screening, or virtual screening, found that the top five compounds with the highest GOLD score at trial are kaempferol 3-rhamnosyl- (1-3)-rhamnosyl-(1-6)-glucoside; cyanidin 3,5-di-(6-malonylglucoside); 8-hydroxyapigenin 8-(2'', 4''-disulfato glucuronide); epigallocatechin 3,5,-di- O-gallat; quercetin 3,4'-dimethyl ether 7-alpha-L-arabinofuranosyl-(1-6)-glucoside. They had GOLD scores of 94.73, 95.90, 86.46, 85.39, and 84.40, respectively.

Conclusions: There are two candidate inhibitor compounds from tea (Camellia sinensis), which have potential for development as an antimalarial drug, which are kaempferol 3-rhamnosyl-(1-3)-rhamnosyl-(1-6)-glucoside and epigallocatechin 3,5,-di-O-gallate, with a GOLD score of 94.73 and 85.39, respectively.

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