Free Energy Calculations on the Binding of Colchicine and Its Derivatives with the alpha/beta-Tubulin Isoforms.

Free Energy Calculations on the Binding of Colchicine and Its Derivatives with the alpha/beta-Tubulin Isoforms. Research Abstract Details 

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Free Energy Calculations on the Binding of Colchicine and Its Derivatives with the alpha/beta-Tubulin Isoforms. Abstract Text:

Tubulin is the target for numerous small molecule ligands which alter microtubule dynamics leading to cell cycle arrest and apoptosis. Many of these ligands are currently used clinically for the treatment of several types of cancer, and they bind to one of three distinct binding sites within beta-tubulin (paclitaxel, vinca, and colchicine), all of which have been identified crystallographically. Unfortunately, serious side effects always accompany chemotherapy since these drugs bind to tubulin indiscriminately, leading to the death of both cancerous and healthy cells. However, the existence and distribution of divergent tubulin isoforms provide a platform upon which we may build novel chemotherapeutic drugs that can differentiate between different cell types and therefore reduce undesirable side effects. We report results of computational analysis that aims at predicting differences between the binding energies of a family of colchicine derivatives against 10 human alpha/beta-tubulin isoforms. Free energy perturbation method has been used in our calculations and the results provide a proof of principle by indicating significant differences both among the derivatives and between tubulin isoforms.

Free Energy Calculations on the Binding of Colchicine and Its Derivatives with the alpha/beta-Tubulin Isoforms. Publishing Authors By Initials

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Free Energy Calculations on the Binding of Colchicine and Its Derivatives with the alpha/beta-Tubulin Isoforms. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Journal of chemical information and modeling

VOLUME: 48

Page Numbers: 1824-32

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ISSN: 1549-9596

DAY: 20

MONTH: 08

YEAR: 2008

Free Energy Calculations on the Binding of Colchicine and Its Derivatives with the alpha/beta-Tubulin Isoforms. Information

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LANGUAGE: eng

NlmUniqueID: 101230060

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Grant and Affiliation Information for Free Energy Calculations on the Binding of Colchicine and Its Derivatives with the alpha/beta-Tubulin Isoforms.

AFFILIATION: mariusz.klobukowski@ualberta.ca.

Country: United States

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MEDLINETA: J Chem Inf Model

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