Molecular docking studies of Amidoxime-containing heterocyclic compounds from Zinc database against homology modelled PfADSL

Abstract Malaria remains one of the most infectious life-threatening diseases in world. The lingering effect drug resistance by malarial parasites, especially Plasmodium falciparum, has made it essential for continuous search novel antimalarial drugs that can act on new protein targets and through modes action. Amidoxime functional groups have, recent years, shown to be good incorporations heterocyclic backbones due their vast biological activities. Hence, activities some amidoxime-containing compounds have been predicted using molecular docking studies determine binding affinities inhibition constants compounds. were downloaded from ZINC database docked, Auto Dock vina, against active sites homology modelled falciparumadenylosuccinate lyase ( Pf ADSL) as obtained SWISS-MoDeL. grid box was constructed 80, pointing x, y, z directions, respectively, with a point spacing 0.375 A. post-docking analysis, which entails determining hydrogen bond formed length between target, carried out AutoDockTools, LigPlot PyMOLmolecular viewer. showed possess ranging -8.6 to- 5.7 kcal/mol, ZINC2268942 having lowest affinity. presence amidoxime-functional group best hit contributed significantly bonds compound ADSL,which observed atThr 124D, Ser 125D, Thr 172C, His 173C, Gln 250D, 299A. results will helpful development potential target ADSL after careful experimental validation then vitro vivo screening.