Chemoinformatics: Directions Toward Combating Neglected Diseases

Antileishmaniasis Agents: Molecular Dynamics Simulations

Author(s): Tanos Celmar Costa França and Alan Wilter Sousa da Silva

Pp: 129-144 (16)

DOI: 10.2174/978160805183011201010129

* (Excluding Mailing and Handling)


Molecular dynamics simulations have showed to be powerful tools when applied to the preliminary investigations of the interactions of potential molecular targets with its natural subtracts or, eventually, with their potential inhibitors. When the 3D structure of a molecular target is yet unknown, sometimes it is possible to build a very consistent model using one of the several softwares available today for this purpose (see chapter on homology modeling) and, further, use it to analyze the overall structure of the target, the active site residues and their potential interactions with potential ligands, by performing MD simulations studies in order to afford additional information towards the rational design of inhibitors to the molecular target in focus. Literature has reported a few interesting studies using this approach on leishmaniasis. Those studies have afforded useful information for the experimentalists on new drug targets for the rational design of new, more selective and powerful antileishmiasis agents.

Keywords: Molecular dynamics simulation, proteins, antileishmaniasis agents.

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