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Related Experiment Videos

The T-Taxol conformation.

Ana A Alcaraz1, Anil K Mehta, Scott A Johnson

  • 1Department of Chemistry, Emory University, Atlanta, GA 30322, USA.

Journal of Medicinal Chemistry
|April 14, 2006
PubMed
Summary
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Structural ambiguities in paclitaxel (PTX) conformation were resolved by evaluating PTX-tubulin complex dynamics. Small variations in torsions and REDOR distance error support T-Taxol as the bioactive conformation, refuting PTX-NY.

Area of Science:

  • * Medicinal Chemistry
  • * Structural Biology
  • * Computational Chemistry

Background:

  • * Paclitaxel (PTX) is a crucial chemotherapy agent, but its precise bioactive conformation remains debated.
  • * The T-Taxol model, derived from electron crystallographic (EC) density, faces structural ambiguities due to REDOR (13)C-(19)F distance interpretations in fluorinated PTX derivatives.

Purpose of the Study:

  • * To re-evaluate the T-Taxol model by addressing discrepancies with experimental data.
  • * To assess the validity of alternative models like New York-Taxol (PTX-NY).
  • * To determine the conformational flexibility of paclitaxel within the PTX-tubulin complex.

Main Methods:

  • * Computational analysis of static and dynamic properties of the paclitaxel-tubulin complex.

Related Experiment Videos

  • * Evaluation of electron crystallographic (EC) density fitting.
  • * Conformational analysis and assessment of REDOR (13)C-(19)F distance measurements.

    • Main Results:

    • * Small variations (6-12 degrees) in calculated torsions and increased REDOR distance error (+/-0.7 Å) resolve discrepancies supporting T-Taxol.
    • * Conformational analysis indicates a range of (13)C-(19)F separations compatible with REDOR data, questioning its precision for bridged taxanes.
    • * The New York-Taxol (PTX-NY) model is inconsistent with EC density and the activity of related taxanes.

    Conclusions:

    • * The T-Taxol conformation is supported by re-evaluated experimental data and computational analysis.
    • * Existing paclitaxel REDOR data may not precisely define bioactive bridged taxane conformations.
    • * The PTX-NY model is invalidated, reinforcing the significance of the T-Taxol conformation.