Molecular simulation of bioactives from Jimsonweed (Datura stramonium) against Plasmodium falciparum - glutathione-Stransferase

Introduction: Jimsonweed is a medicinal plant.Malaria is a crucial health problem that is accountable for several deaths yearly across the globe.Understanding the mechanism of Plasmodium falciparum and the structure of its receptor where a molecule will bind helps with more approaches to developing new antimalaria drugs.Plasmodium falciparum-glutathione-S-transferase (PfGST) plays a role in host cell invasion and evasion of the host immune response.Materials and Methods: Gas chromatography-mass spectrometry (GC-MS) of Jimsonweed leaf aqueous extract was carried out.The GC-MS revealed the presence of eighteen compounds.Four of the identified compounds by GC-MS were docked with PfGST.Molecular simulation with PfGST revealed docking scores of -6.8 kcalmol -1 (scopolamine), -10.7 kcal/mol -1 (withametelin F), -8.0 kcal/mol -1 (withametelin H), and -6.5 kcal/mol -1 (atropine).Results: Withametelin F showed the highest binding tendency with PfGST, the PfGSTwithametelin F interaction was viewed in Biovia Discovery Studio.Amino acid residues involved in the intermolecular interaction include Lys 207 and Tyr 30. Conclusion:Our findings revealed the stability of withametelin F on PfGST.This reveals that, leaves of Jimsonweed are promising sources for the search for new drugs against Plasmodium falciparum.