IN SILICO EVALUATION OF POTENTIAL ANTIMALARIAL PHYTOCONSTITUENTS FROM TWO MEDICINAL PLANTS USED IN NIGERIA ETHNOMEDICINE
Faculty
Department
Year of Publication
Keyword
upload
Publication Type
Abstract
Malaria is a life-threatening disease spread to humans by some types of mosquitoes. It is mostly found in tropical countries. It is preventable and curable. Because current medication have begun to lose their effectiveness due to resistance in the causative agent, Plasmodium, there is need to develop new antimalarial lead candidates. Using an in silico approach, this study aimed to explore the bioactive compounds present in the Piper guineense and Chrysobalanus icaco with the possibility of inhibiting plasmepsin II (PDB ID:1LF3), a drug target protein of Plasmodium falciparum. Dihydroartemisinin was used as a positive control in
this study to explore the possible function of plasmepsin II. The software used include; PyRx, PyMol, ProTox-3.0, Biovia Discovery Studio 2020, and SwissADME web server; the databases used were Protein Data Bank (PDB) and PubChem. The docking study revealed that β-Cubebene (P. guineense) and Spiro[androst-5-ene-17,1'- cyclobutan]-2'-one, 3-hydroxy-, (3beta,17beta)- (C. icaco) have the highest binding free energies of -7.4kcal/mol and -9.1kcal/mol respectively with the target protein, Plasmepsin II. Compounds from Piper guineense; Epiglobulol, (-)-alpha-Copaene, Agarospirol, 4,6,6- Trimethyl-2-(3-methylbuta-1,3-dienyl)-3-oxatricyclo[5.1.0.0(2,4)]octane, Bulnesol had similar amino acid interaction as the positive control, Dihydroatremisinin (DHA) but with however lower binding affinities compared to it. In conclusion, compounds from Piper guineense presented with more promising bioactive compounds for antimalarial drug development. Further analytical study can, therefore be done
to establish evidence of concept and promote the development of new antimalarial lead candidates.
this study to explore the possible function of plasmepsin II. The software used include; PyRx, PyMol, ProTox-3.0, Biovia Discovery Studio 2020, and SwissADME web server; the databases used were Protein Data Bank (PDB) and PubChem. The docking study revealed that β-Cubebene (P. guineense) and Spiro[androst-5-ene-17,1'- cyclobutan]-2'-one, 3-hydroxy-, (3beta,17beta)- (C. icaco) have the highest binding free energies of -7.4kcal/mol and -9.1kcal/mol respectively with the target protein, Plasmepsin II. Compounds from Piper guineense; Epiglobulol, (-)-alpha-Copaene, Agarospirol, 4,6,6- Trimethyl-2-(3-methylbuta-1,3-dienyl)-3-oxatricyclo[5.1.0.0(2,4)]octane, Bulnesol had similar amino acid interaction as the positive control, Dihydroatremisinin (DHA) but with however lower binding affinities compared to it. In conclusion, compounds from Piper guineense presented with more promising bioactive compounds for antimalarial drug development. Further analytical study can, therefore be done
to establish evidence of concept and promote the development of new antimalarial lead candidates.
Supervisor(s)
co-supervisor