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The Application of REDOR NMR to Understand the Conformation of Epothilone B

Department of Chemistry, Chungbuk National University, 1 Chungdae-ro, Cheongju, Chungbuk 28644, Korea
Drug Discovery Division, Korea Research Institute of Chemical Technology, 141 Gajeong-ro, Yuseong-gu, Daejeon 34114, Korea
New Drug Development Center, Daegu-Gyeongbuk Medical Innovation Foundation, 88 Dongnae-ro, Dong-gu, Daegu 41061, Korea
Spin Physics & Engineering Team, Korea Basic Science Institute, 169-148 Gwahak-ro, Yuseong-gu, Daejeon 34133, Korea
Daegu Center, Korea Basic Science Institute, 80 Daehak-ro, Buk-gu, Daegu 41566, Korea
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2017, 18(7), 1472;
Received: 6 May 2017 / Revised: 3 July 2017 / Accepted: 6 July 2017 / Published: 9 July 2017
(This article belongs to the Special Issue Microtubule-Targeting Agents)
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The structural information of small therapeutic compounds complexed in biological matrices is important for drug developments. However, structural studies on ligands bound to such a large and dynamic system as microtubules are still challenging. This article reports an application of the solid-state NMR technique to investigating the bioactive conformation of epothilone B, a microtubule stabilizing agent, whose analog ixabepilone was approved by the U.S. Food and Drug Administration (FDA) as an anticancer drug. First, an analog of epothilone B was designed and successfully synthesized with deuterium and fluorine labels while keeping the high potency of the drug; Second, a lyophilization protocol was developed to enhance the low sensitivity of solid-state NMR; Third, molecular dynamics information of microtubule-bound epothilone B was revealed by high-resolution NMR spectra in comparison to the non-bound epothilone B; Last, information for the macrolide conformation of microtubule-bound epothilone B was obtained from rotational-echo double-resonance (REDOR) NMR data, suggesting the X-ray crystal structure of the ligand in the P450epoK complex as a possible candidate for the conformation. Our results are important as the first demonstration of using REDOR for studying epothilones. View Full-Text
Keywords: microtubules; epothilone B; REDOR; solid-state NMR; bioactive conformation microtubules; epothilone B; REDOR; solid-state NMR; bioactive conformation

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Lee, J.-H.; Kim, M.-S.; Lee, H.W.; Lee, I.-Y.C.; Kim, H.K.; Kim, N.D.; Lee, S.; Seo, H.; Paik, Y. The Application of REDOR NMR to Understand the Conformation of Epothilone B. Int. J. Mol. Sci. 2017, 18, 1472.

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