Computational mutation scanning and drug resistance mechanisms of HIV-1 protease inhibitors.
Computational mutation scanning and drug resistance mechanisms of HIV-1 protease inhibitors.
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DOI：
10.1021/jp102546s
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发表时间：
2010-07-29
影响因子：
3.3
通讯作者：
Zhan, Chang-Guo
中科院分区：
文献类型：
--
作者：
Hao, Ge-Fei;Yang, Guang-Fu;Zhan, Chang-Guo
The drug resistance of various clinically available HIV-1 protease inhibitors has been studied using a new computational protocol, i.e. computational mutation scanning (CMS), leading to valuable insights into the resistance mechanisms and structure-resistance correction of the HIV-1 protease inhibitors associated with a variety of active site and non-active site mutations. By using the CMS method, the calculated mutation-caused shifts of the binding free energies linearly correlate very well with those derived from the corresponding experimental data, suggesting that the CMS protocol may be used as a generalized approach to predict drug resistance associated with amino acid mutations. As it is essentially important for understanding the structure-resistance correlation and for structure-based drug design to develop an effective computational protocol for drug resistance prediction, the reasonable and computationally efficient CMS protocol for drug resistance prediction should be valuable for future structure-based design and discovery of anti-resistance drugs in various therapeutic areas.
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