Homology modeling may be a very useful tool to obtain theoretical 3D structures of
molecular targets when their experimental structures are still unknown. If 3D structures of the
appropriate templates are available, it is possible to build a very consistent model using one of several
softwares available today for this purpose and, further, use it to analyze the overall target structure, its
active site residues and possible interactions with potential ligands. These models can also be used for
further MD simulations, docking and QSAR studies in order to afford additional information toward the
rational design of inhibitors to the molecular target in focus. Literature has reported some interesting
studies using this approach on neglected diseases, especially malaria. Those studies have afforded very
useful models for the design of more selective and powerful antimalarial agents.
Keywords: Homology modeling, molecular dynamics, antimalarial agents.
