Abstract

TRUJILLO-FERRARA, José; ROSALES-HERNANDEZ, Martha Cecilia  and  CORREA-BASURTO, José. Homology Modeling and Blind Docking Approach Studies of Pig Heart Fumarase. J. Mex. Chem. Soc [online]. 2007, vol.51, n.3, pp.148-153. ISSN 1870-249X.

The fumarase is an enzyme that could be used as target in drug design to treat infections by Helicobacter pylori and Trypanosoma brucei. In the first step, homology modeling was employed to build the 3D structure of pig heart fumarase (FUM P). Then, Q-Site Finder program was used to identify the potential binding sites of FUM P and fumarase of Saccharomyces cerevisiae (FUM Y). Further, molecular docking of arylderivatives substituted at the aromatic ring with an electron withdrawing or donating groups were evaluated 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 P and on FUM Y which could correspond to sites A and B. The docking results showed that some compounds were bonded at the site A on FUM P and FUM Y being those with electron withdrawing groups with more affinity on FUM P, suggesting that electronic effects are the more important ones during the recognition process by FUM P.

Keywords : Homology; docking; arylderivatives; pig heart fumarase.

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