Volume 18, Issue 41, January - June, 2024

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

Peter Folorunsho Ayodele^1♦, Isaac Abiodun Adeniyi¹, Adekunle Toyin Bamigbade¹, Olaniyi Stephen Omowaye², Abiodun Joseph Seweje³, Maji Emmanuel Adejoh²

¹Department of Biological Sciences, Faculty of Computing and Applied Sciences, Thomas Adewumi University, Oko, Kwara State, Nigeria
²Department of Biosciences, College of Natural and Applied Sciences, Salem University, Lokoja, Kogi State, Nigeria
³Department of Biochemistry, Faculty of Basic and Applied Sciences, Osun State University, Osogbo, Osun State, Nigeria

^♦Corresponding author
Department of Biological Sciences, Faculty of Computing and Applied Sciences, Thomas Adewumi University, Oko, Kwara State, Nigeria

ABSTRACT

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 antimalarial 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 aqueous extract was carried out. Four of the identified compounds by GC-MS were docked with PfGST. The GC-MS revealed the presence of eighteen compounds in Jimsonweed. 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 PfGST-withametelin 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.

Keywords: Jimsonweed; Molecular simulation; Glutathione-S-transferase; Plasmodium falciparum; PfGST

Drug Discovery, 2024, 18(41), e8dd1972

PDF

DOI: https://doi.org/10.54905/disssi.v18i41.e8dd1972

Published: 10 February 2024