Molecular docking and molecular dynamics simulation studies of Trypanosoma cruzi triosephosphate isomerase inhibitors. Insights into the inhibition mechanism and selectivity
MD simulations of apo-TcTIM and hTIM in solution are performed. The binding mode and mechanism of action of three TcTIM inhibitors are proposed. We found interfacial hot spots that should be considered in novel drug design. The selectivity of these inhibitors against TcTIM are explained based on MD results.
tctim trypanosoma cruzi triosephosphate isomerase htim homo sapiens triosephosphate isomerase md molecular dynamics sd steepest descent cg conjugate gradient sasa solvent accessible surface area