Designing, molecular docking and toxicity studies of novel plasmepsin II inhibitors
Malaria is one of the life threatening vector borne disease caused by a pathogenic protozoan,rnplasmodium. Continuous exposure to the same drugs makes a pathogen to improve or alter its strain tornmore virulent. So there is always a need to regular development of new, nontoxic and efficient drugs tornovercome this problem. In this study an attempt was made to design a group of 5 non peptide novelrnligands and docked with a malarial aspartic protease Plasmepsin II (PDB ID: 2BJU), along withrncommercially available anti-malarial drugs (Chloroquine, Mefloquine, Primaquine,rnDicyclohexylcarbodiimide, Pepstatin) for comparative docking studies and analysis. From this dockingrnstudy the newly designed ligands were proven to be having better binding affinity towards plasmepsinrnII protein active site than the commercially available anti-malarial drugs which was evidenced by thernpredicted binding energy and through predicted toxicity studies it was proved that these novel ligandsrnwere nontoxic since they satisfied all pharmacokinetic drug likeness rules.