A rational design of bioactive taxanes with side chains situated elsewhere than on C-13

Authors: Wu J.; Zamir L.

Source: Anti-Cancer Drug Design, Volume 15, Number 1, 2000 , pp. 73-78(6)

Publisher: Cognizant Communication Corporation

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Abstract:

The structure of agr

-tubulin was refined and used in the docking study for taxuspine D, paclitaxel and their analogues. The conformational space in the binding site was explored by molecular dynamics. The interaction energy was calculated by minimization in the active site of bgr

-tubulin. The C-5 cinnamoyl side chain in taxuspine D is found to mimic the C-13 side chain of paclitaxel. A virtual taxane with a new C-5 side chain is predicted to be more active than taxuspine D. The C-13 side chain could be replaced with a novel C-5 side chain if the conformation of the core skeleton is modified.

Keywords: dock; molecular dynamics; paclitaxel; taxuspine D; tubulin

Document Type: Research article

Affiliations: 1: Corresponding author

Publication date: 2000-02-01