Paclitaxel binding to human serum albumin - Automated docking studies
Paclitaxel binding to human serum albumin - Automated docking studies
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DOI：
10.1016/j.bmc.2006.11.012
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发表时间：
2007-02-01
影响因子：
3.5
通讯作者：
Beckford, Laura
中科院分区：
文献类型：
--
作者：
Paal, Krisztina;Shkarupin, Aliaksei;Beckford, Laura
用计算方法研究了有效抗癌药物紫杉醇(紫杉醇((R)与人血清白蛋白的相互作用。初级结合部位和次级结合部位分别位于IIA和IIIA亚区的交界处，以及I和III结构域之间的缝隙中。紫杉醇的C13侧链和Baccatin核心对结合能的贡献大致相同，而结合方式似乎由C13侧链控制。(C)2006爱思唯尔有限公司。保留所有权利。
A computational approach was used to study the interaction of the potent anticancer drug paclitaxel (Taxol((R))) with human serum albumin. The primary and secondary binding sites were located at the interface of subdomains IIA and IIIA, and in the cleft between domains I and III of the protein, respectively. The C 13 side chain and the baccatin core of paclitaxel were found to contribute approximately equally to the binding energy at the primary site, whereas the binding mode appears to be governed by the C13 side chain. (c) 2006 Elsevier Ltd. All rights reserved.