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| Format: | Artículo científico |
| Language: | en |
| Published: |
Sociedad Química de México
2007
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| Online Access: | https://www.redalyc.org/articulo.oa?id=47551305 |
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Table of Contents:
- Homology Modeling and Blind Docking Approach Studies of Pig Heart Fumarase Martha Cecilia Rosales José Trujillo Ferrara José Correa Basurto Multidisciplinaria (Ciencias Naturales y Exactas) docking Homology arylderivatives pig heart fumarase The fumarase is an enzyme that could be used as target indrug design to treat infections by Helicobacter pylori andTrypanosoma brucei. In the first step, homology modeling wasemployed to build the 3D structure of pig heart fumarase (FUM P).Then, Q-Site Finder program was used to identify the potential bindingsites of FUM P and fumarase of Saccharomyces cerevisiae (FUMY). Further, molecular docking of arylderivatives substituted at thearomatic ring with an electron withdrawing or donating groups wereevaluated on FUM P and on FUM Y to validate the homology model.The homology model of FUM P showed a structure very similar(70.33 % of identity in sequence) to the crystal structure of FUM Y.Some active sites were identified by Q-Site Finder server on FUM Pand on FUM Y which could correspond to sites A and B. The dockingresults showed that some compounds were bonded at the site Aon FUM P and FUM Y being those with electron withdrawing groupswith more affinity on FUM P, suggesting that electronic effects arethe more important ones during the recognition process by FUM P. 2007 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47551305 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.3 Vol.51