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In silico Evaluation of the Antimalarial Potential of the Phytoconstituents of the Azadirachta indica Plant

Background and objectives:Malaria, a parasitic protozoan disease caused primarily by Plasmodium falciparum, has killed millions of people in Africa, particularly those with meager or no access to orthodox medical facilities and therapies. Extracts from the Azadirachta indica (neem) plant is believed to possess antimalaria properties among the locals that rely on herbs. Numerous in vivo studies have suggested the antimalarial properties of neem extract and phytochemicals. This study employs an in silico method through molecular docking techniques to provide insight while adding credence to the antimalarial potential of phytochemicals of neem plants as claimed in folkloric medicine. Methods: e The crystal structure of P. falciparum a causative parasite of malaria was retrieved from the Protein Data Bank, and Azadirachta indica phytochemicals were obtained from the PubChem database. Molecular docking through virtual screening was carried out on the characterized phytochemicals. The bioactive compounds from the Azadirachta indica plant were investigated by docking with the crystal structure of P. falciparum receptor and compared with standard antimalarial drugs (lumenfrantrine and artemisinin). Results: Three Azadirachta indica phytochemicals (gedunnin, nimbinene and salanin) shows a competing binding energy and affinity when compared to the approved antimalarial drugs (lumefrantrine and artemisinin). While the binding affinities for azadirachtin, nimbandiol and quercetin is lower than the affinity in artemisinin but comparable with lumefrantrine. Conclusion: This virtual screening verified and identified a potential phytochemical component of antimalarial properties against a protein target: 1m7o, P. falciparum triosephosphate isomerase (PfTIM).