Electronic Structure of a Novel Anti-Tumor Drug of Epothilones

化学工业与工程

Chemcial Industry and Engineering

2007, Vol. 24

Issue (2) :112-116 DOI:

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Electronic Structure of a Novel Anti-Tumor Drug of Epothilones

LUAN Lin-bo,LI Yan-ni(School of Chemical Engineering and Technology,Tianjin University,Tianjin 300072,China)

(School of Chemical Engineering and Technology,Tianjin University,Tianjin 300072,China

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Abstract Epothilones are a class of novel microtubule stabilizing agents.By quantum chemistry and molecular mechanics methods,the quantitative structure-activity relationship(QSAR) research was conducted after the optimized conformations were found.It is important for increasing the bioactivities of epothilones to revise the structure at C12 and C15 sidechain to change their dipole moment and nuclear repulsive potentials.In addition,it is favorable to increase the negative charge of O at C7 and N at thiazole in C15 sidechain for increasing the bioactivities of epothilones.

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Received 2007-03-15; published 2007-03-15

Cite this article:

LUAN Lin-bo,LI Yan-ni.Electronic Structure of a Novel Anti-Tumor Drug of Epothilones[J] Chemcial Industry and Engineering, 2007,V24(2): 112-116

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