Computational Perspectives into Plasmepsins Structure—Function Relationship : Implications to Inhibitors Design
Joint Authors
Gil L., Alejandro
Pascutti, Pedro G.
Pons, Tirso
Valiente, Pedro A.
Source
Issue
Vol. 2011, Issue 2011 (31 Dec. 2011), pp.1-15, 15 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2011-07-03
Country of Publication
Egypt
No. of Pages
15
Main Subjects
Abstract EN
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 utilized so far, for the structure-function relationship studies concerning the plasmepsin family, with special focus on the recent advances in the improvement of the linear interaction estimation (LIE) method, which is one of the most successful methodologies in the evaluation of plasmepsin-inhibitor binding affinity.
American Psychological Association (APA)
Gil L., Alejandro& Valiente, Pedro A.& Pascutti, Pedro G.& Pons, Tirso. 2011. Computational Perspectives into Plasmepsins Structure—Function Relationship : Implications to Inhibitors Design. Journal of Tropical Medicine،Vol. 2011, no. 2011, pp.1-15.
https://search.emarefa.net/detail/BIM-488810
Modern Language Association (MLA)
Gil L., Alejandro…[et al.]. Computational Perspectives into Plasmepsins Structure—Function Relationship : Implications to Inhibitors Design. Journal of Tropical Medicine No. 2011 (2011), pp.1-15.
https://search.emarefa.net/detail/BIM-488810
American Medical Association (AMA)
Gil L., Alejandro& Valiente, Pedro A.& Pascutti, Pedro G.& Pons, Tirso. Computational Perspectives into Plasmepsins Structure—Function Relationship : Implications to Inhibitors Design. Journal of Tropical Medicine. 2011. Vol. 2011, no. 2011, pp.1-15.
https://search.emarefa.net/detail/BIM-488810
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-488810