EVALUATION OF THE ANTIMALARIAL ACTIVITY OF XYLOPIA AETHIOPICA AND TETRAPLEURA TETRAPTERA USING IN SILICO STUDIES

ABSTRACT

Xylopia aethiopica and Tetrapleura tetraptera have been identified useful in managing malaria through in vitro studies. This study aims to investigate the antimalarial potential of Xylopia aethiopica and Tetrapleura tetraptera and identify the phytoconstituents responsible for their antimalarial activities through in silico studies. The phytoconstituents in these food spices were obtained from GC-MS analysis, and their SDF files were obtained from PubChem. The protein target Plasmepsin II receptor (1LF3) was obtained from Protein Data Bank and prepared using Biovia Discovery Studio 2020. Afterward, molecular docking was done using PyRx. Post-docking analysis was done using Biovia Discovery Studio 2020 and ADMET profiling using the Swiss ADME webserver and ProTox-3.0 virtual lab. Thirty-three (33) of the phytoconstituents present in Xylopia aethiopica and twenty-one (21) of the phytoconstituents present in Tetrapleura tetraptera all had binding affinity values of less than or equal to -7.1 kcal/mol against the target protein. On completion of ADMET profiling and postdocking analysis of the phytoconstituents, it was shown that some of these phytoconstituents showed in silico antimalarial activity, which validated their use traditionally for the treatment of malaria when compared with a standard drug (Dihydroartemisinin). However, some of the phytoconstituents of these plants may not progress to the drug development stage due to their toxicity profiles. Some of these compounds displayed significant organ toxicity, highlighting the necessity for additional research to enhance their safety and effectiveness. This could involve modifying their chemical structure or investigating alternative compounds with comparable binding affinities but lower toxicity levels. Compounds 3, 12, 16, and 17 from Xylopia aethiopica and compound 18 from Tetrapleura tetraptera had good binding affinity values and ADMET profiles. Hence, these are good lead compounds for further research and drug development.