Virtual Screening the Interaction of Various Compound from Indonesian Plants with the HGXPRT Enzyme to Find a Novel Antimalarial Drug

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Wilda Nur Rohmatillah
Naura Bathari Winarto
Arthur Hariyanto Prakoso
Bawon Triatmoko
Ari Satia Nugraha

Abstract

Medicinal plants have been a notable source for antimalarial agents. This study was aimed to investigate the antimalarial potency of Indonesian medicinal plants used traditionally in malarial fever therapy. A total of 238 compounds derived from 43 plants traditionally used to alleviate malarial fever were collected and loaded into molecular docking protocol. The compounds were screened against Hypoxanthine-Guanine-XanthinePhosphoribosyltransferase (HGXPRT, 3OZF) using the AutoDock Vina software 1.1.2. The compound is important for the purine synthesis of the parasite. The experiment resulted in AM125 (20-isoveratramine) from Cyanthillium patulum to possess the highest affinity with free energy (?G)-11 kcal/mol, which is better than HGXPRT native ligands (-6.4kcal/mol). This suggested Cyanthillium patulum was a potential source for antimalarial agents in which its constituents, 20-isoveratramine might responsible for the claims.


 

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