Artículos de revistas
Structural And Chemical Basis For Anticancer Activity Of A Series Of β-tubulin Ligands: Molecular Modeling And 3d Qsar Studies
Registro en:
Journal Of The Brazilian Chemical Society. , v. 20, n. 4, p. 693 - 703, 2009.
1035053
2-s2.0-70349125932
Autor
Salum L.B.
Dias L.C.
Andricopulo A.D.
Institución
Resumen
An important approach to cancer therapy is the design of small molecule modulators that interfere with microtubule dynamics through their specific binding to the β-subunit of tubulin. In the present work, comparative molecular field analysis (CoMFA) studies were conducted on a series of discodermolide analogs with antimitotic properties. Significant correlation coefficients were obtained (CoMFA(i), q2 = 0.68, r2 = 0.94; CoMFA(ii), q2 = 0.63, r2 = 0.91), indicating the good internal and external consistency of the models generated using two independent structural alignment strategies. The models were externally validated employing a test set, and the predicted values were in good agreement with the experimental results. 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