IN SILICO DRUG DOCKING OF PHYTO INHIBITORS AGAINST TRIOSEPHOSPHATE ISOMERASE IN PLASMODIUM FALCIPARUM

Malaria caused by the parasite Plasmodium falciparum is a major public health concern. The parasite lacks a functional Tricarboxylic acid cycle (TCA), making glycolysis its sole energy source. One such enzyme is triose phosphate isomerase. This catalyzes the isomerization of D-Glyceraldehyde 3 phosphate to dihydroxy acetone phosphate. An attempt was made to identify the potential phyto inhibitors and inhibit the enzyme as well as to modify their side chain to impure the binding efficiently. Here, two datasets are made such as training set and testing set, in which first, is training set, contain 19 known inhibitors against Triosephosphate Isomerase and second is testing set which contain 6 phyto-inhibitors to be tested. Autodock Vina, a docking tool, is used for molecular docking that utilizes information on conformational variability from ensembles of experimental receptor structure of Triosephosphate Isomerase. We showed that experimentally determined binding orientations and computed energies of known Ligands can be reproduced accurately. It also reported that the presence of phosphate groups in a ligand confers better stable docking.