In Silico Antimalarial 5,7-Dihydroxy-2- (4-Hydroxyphenyl) -6- (3-Methylbut-2-Enyl) Chromen-4-one (6-Prenylapigenin) Plant Cannabis Sativa L. (Cannabaceae) Enzyme Inhibitor of DHFR Plasmodium Vivax

Abstract

Purpose: In this review, the compound 6-prenylapigenin was identified as a potential wild type Plasmodium vivax dihydrofolate reductase (PDB ID: 2BL9) protein receptor inhibitor through a series of computer-assisted drug design processes, to highlight important interactions between ligand and 2BL9 receptor protein and determine drug properties. proposed as a 2BL9 inhibiting agent. Methods: The in silico study used secondary data including Plasmodium vivax protein receptor (PDB ID: 2BL9), 6-Prenylapigenin compound (PubChem ID: 10382485), and native ligand Pyrimethamine (PubChem ID: 4993) as a comparison. In silico analysis using software, including AutoDock v 4.2.3, admetSAR v 2.0, Lipinski Role Of Five, PROCHECK SAVES v 6.0, LigPlus + v 2.2 and the Discovery Studio 2016. Results: The study results showed that the free energy of the Gibbs bonding compound 6-Prenylapigenin is -7.61 kcal/mol with an inhibition constant is 2.65 nM. Types of hydrogen bonding to the amino acid residues Asp53 (A) and Ile173 (A). Hydrophobic extraction of the amino acid residues were Tyr125 (A); Met54 (A); Leu128 (A); Phe57 (A); Ala15 (A); Cys14 (A); Leu39 (A); Leu45 (A); and Tyr179 (A). In silico studies, this compound also has good toxicity and bioavailability properties. Conclusion: 6-Prenylapigenin compound has an inhibitor activity at the active site of the 2BL9 protein receptor by forming hydrogen bonding and hydrophobic interactions. This compound has good toxicity and bio availability so that it may be developed as a dihydrofolate reductase enzyme inhibitor compound.