Ethnopharmacology and Computer-Aided Tandem Protocol to Search for Antimalarial Agents from Indonesian Medicinal Plants: HAP Inhibitor
DOI:
https://doi.org/10.11594/nstp.2021.0802Keywords:
HAP inhibitor, Molecular docking, Antimalaria, Striychnos nux-vomicaAbstract
The anti-malarial potency of Indonesian medicinal plants was evaluated through computational study. From 43 Indonesian medicinal plants, 238 previously reported compounds were carefully docked into HAP (histo-aspartic protease) with codename 3FNT in which the enzyme plays an important catalytic role in Plasmodium falciparum innate metabolism. Exhaustive docking experiments produced 6 best hits molecules including AM210 (4-hydroxy- 3-methoxy strychnine), AM213 (protostrychnine), and AM216 (pseudostrychnine) which have less free energy compared to HAP native ligand, 1,2-ethanediol. This study revealed the potency of Strychnos nux-vomica L. as a source for antimalaria and support its traditional claims.
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