Computational perspectives into plasmepsins structure-function relationship: implications to inhibitors design.

ABSTRACT: The development of efficient and selective antimalariais remains a challenge for the pharmaceutical industry. The aspartic proteases plasmepsins, whose inhibition leads to parasite death, are classified as targets for the design of potent drugs. Combinatorial synthesis is currently being used to generate inhibitor libraries for these enzymes, and together with computational methodologies have been demonstrated capable for the selection of lead compounds. The high structural flexibility of plasmepsins, revealed by their X-ray structures and molecular dynamics simulations, made even more complicated the prediction of putative binding modes, and therefore, the use of common computational tools, like docking and free-energy calculations. In this review, we revised the computational strategies

SUBMITTER: Gil L A 

PROVIDER: S-EPMC3134243 | biostudies-literature | 2011

REPOSITORIES: biostudies-literature