Malaria is a life threatening infectious disease that is widespread in tropical and subtropical regions. The increasing resistance of the parasites to antimalarial agents is responsible for some of the worst cases in the tropical world. In view of past history our effort is to develop some new anti-malarial agents. The objective of this study was to elucidate the binding mode analysis of new neocrytolepine analogs in the P. falciparum NF54. Molecular docking studies of 51 new neocrytolepine analogs were performed by Glide program using 4PD4 ligand in malaria. The novel neocrytolepine analogs bearing different substituted aryl groups were designed. The following 6 compounds with aryl substituents like R1& R3 =H, R2=-NH(CH2)3NH2, highest docking score in the 4PD4 of NF54 strain . Thus, it is evident that this kind of scaffold with hydrophobic in nature, having contribution of donating or withdrawing electrons substituted in the six member rings can be exploited for the development of new malarial inhibitors which can facilitate better patient adherence and also inhibit the resistant strains of malaria.

Keywords : Malaria, Molecular modelling Neocryptolepine, docking.