In silico analysis of soybean phytocompounds against Plasmodium falciparum

Introduction Natural products have been indispensable since immemorial and still act as a supportive healer. Parasitic diseases are a significant hurdle for humans and are responsible for global morbidity and mass mortality. Due to the building up of resistance in parasites over existing drugs and the severe side effects of the drugs, there is an urgent need to explore various plant extracts to discover novel antiparasitic agents. This article deals with the pharmacological aspects of soybeans against Plasmodium falciparum, which causes many of the deadliest and most popular diseases, such as malaria. Methods The molecular basis for selective inhibition of soy phytoconstituents like beta-sitosterol, soya-saponin I, soya-saponin II, soya-saponin II methyl ester, dehydrosoyasaponin I, phytic acid, and tryptophyl leucine were evaluated using in silico molecular docking approaches and molecular dynamic simulations against the falcipain-2 (FP2) and phosphoethanolamine methyltransferase (PMT) of P. falciparum. Results The results indicated that tryptophyl leucine exhibited potential inhibitory action against both enzymes based on pharmacophore, molecular docking, simulations, RMSD, RMSF, ADME and toxicity analyses. Conclusion Medicinal plants represent a treasure for bioactive lead compounds and eventually provide scope for further identification and investigation of novel drug candidates which may be important in the design of selective PfPMT/PfFP-2 inhibitors as potential antimalarials.