Antimalarial activity prediction analysis of sticophus hermanni on plasmodium falciparum hexose transporter (PfHT1)
Keywords:
bioinformatics, S. hermanni, natural productsAbstract
The objective of this study is to investigate S.hermanni's antimalarial action against PfHT1 utilizing an in silico technique. In silico method, developing a protein target database by searching and collecting the protein target structures from the Protein Data Bank (PDB) and the UNIPROT databases. PfHT1 protein (PDB ID 6m20) with glucose control. Download all ligand structures from the PubChem database. Molecular docking analysis with Molegro virtual docker predicts interactions between ligands and protein targets. The last step was docking visualization to display 3D views and their interactions with the discovery studio program. The control compound beta-D-glucopyranose binds PfHT1 at the active site GLN169, GLN305, ASN341, GLY408, ASN311, and GLN305. All active compounds of S.hermanni were able to bind to PfHT1. This indicates that all active compounds enter the cell via hexose transporter 1 (PfHT1) receptors, such as glucose. All active substances of S.hermanni have antimalaria activity through PfHT1inhibition. Almost all active substances used were similar to the control binding sites, but only quinoxaline used different binding sites. The active substance of S.hermanni has a variety of binding affinities to PfHT1.
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