J Chem Inf Model - Molecular design of anticancer drug leads based on three-dimensional quantitative structure-activity relationship.

Tópicos

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Resumo

Heat shock protein 90 (Hsp90) takes part in the developments of several cancers. Novobiocin, a typically C-terminal inhibitor for Hsp90, will probably used as an important anticancer drug in the future. In this work, we explored the valuable information and designed new novobiocin derivatives based on a three-dimensional quantitative structure-activity relationship (3D QSAR). The comparative molecular field analysis and comparative molecular similarity indices analysis models with high predictive capability were established, and their reliabilities are supported by the statistical parameters. Based on the several important influence factors obtained from these models, six new novobiocin derivatives with higher inhibitory activities were designed and confirmed by the molecular simulation with our models, which provide the potential anticancer drug leads for further research.

Resumo Limpo

heat shock protein hsp take part develop sever cancer novobiocin typic ctermin inhibitor hsp will probabl use import anticanc drug futur work explor valuabl inform design new novobiocin deriv base threedimension quantit structureact relationship d qsar compar molecular field analysi compar molecular similar indic analysi model high predict capabl establish reliabl support statist paramet base sever import influenc factor obtain model six new novobiocin deriv higher inhibitori activ design confirm molecular simul model provid potenti anticanc drug lead research

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