In silico docking study of limonoids from Azadirachta indica with pfpk5: A novel target for Plasmodium falciparum

Abstract

The present investigation dealt with determination of the binding affinities in silico of six limonoids from Neem, 7-deacetoxy-7-oxogedunin, 17-hydroxyazadiradione, nimolicinol, 6-acetynimbadiol, andirobin and gedunin to bind the protein kinase, pfpk5 from Plasmodium falciparum, compared to staurosporine, a well-known protein kinase inhibitor. Further, the molecules' pharmacokinetics and toxicity was also evaluated. Among the six compounds, 7-deacetoxy-7-oxogedunin and nimolicinol showed the best binding affinity for pfpk5 via interactions of hydrogen and pi bond and were also predicted to be potent molecules. The current in silico study suggested that limonoids could be potential pfpk5 inhibitors, which could further be developed as antimalarial drugs. Going forward the in vitro and in vivo studies are needed to confirm the efficacy of limonoids as pfpk5 inhibitors.