In silico Antimalarial Docking and Admet Studies of Phytocompounds derived from Tithonia diversifolia


  • Funmilayo I. D. Afolayan


Tithonia diversifolia, Phytocompounds, Docking, Plasmodium molecular targets, ADMET


There is need for continuous search for novel and effective antimalarial drugs due to development of resistance of malarial parasites to available drugs. Rational drug design has been used in recent times to enhance the process of drug discovery. Medicinal plants have been serving as sources of many drugs. Tithonia diversifolia is a medicinal plant used in folk medicine against malaria. The phytochemical analysis of the leaf powder of Tithonia diversifolia extracted using a combination of dichlomethane/methanol (1:1) was done using Gas Chromatography-Mass Spectrometry analysis (GC-MS) method and in silico ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) studies was also carried out on the identified phytocompounds to check their pharmacokinetics, pharmacodynamics, and toxicity profiles. The antimalarial activity of these compounds was analyzed with molecular docking against the proteins Cytochrome bc 1 (Cyt bc 1), 3-Oxoacyl acyl carrier protein (2c07), and Cysteine protease falcipain 2 (3BPF) which are validated protein targets in Plasmodium falciparum. Docking was performed using SwissDock software after the different phytocompounds were retrieved from Zinc and PubChem databases. Thirty-six (36) compounds were identified by GCMS analysis. Among the compounds identified, 3-methoxy-2,4,5-trifluorobenzoic acid eicosyl ester, Oleylamine, 1,9-Diaminononane, Octadecanal and 1-Octadecanamine were observed to have maximum score of -8.39/-9.05/-10.56,-8.35/ -8.67/-8.87kcal/mol, -7.03/-8.17/-8.44kcal/mol, -7.27/-7.94/-9.09kcal/mol and -8.53/-8.68/-8.37kcal/mol against the targets (2c07/3BPF/Cyt bc 1) respectively in molecular docking study. The phytocompounds derived from Tithonia diversifolia which were observed to bind with the target proteins with good binding energy and show no toxicity will be promising leads for novel antimalarial agents.




How to Cite

Afolayan, F. I. D. . (2022). In silico Antimalarial Docking and Admet Studies of Phytocompounds derived from Tithonia diversifolia. JOURNAL OF SCIENCE RESEARCH, 18(1), 13. Retrieved from