Structural and energetic insight into the interactions between the benzolactam inhibitors and tumor marker HSP90α
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- 作者：Xiao-Yan Guoa ; Run-Peng Qia ; De-Gang Xub ; Xu-Hua Liua ; Xiao Yanga ; xiaoyang_1974@yeah.net" class="auth_mail" title="E-mail the corresponding author
- 关键词：HSP90α ; MD simulations ; Molecular docking ; MM&ndash ; GBSA
- 刊名：Computational Biology and Chemistry
- 出版年：2015
- 出版时间：October 2015
- 年：2015
- 卷：58
- 期：Complete
- 页码：182-191
- 全文大小：3783 K
文摘
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Computational methods were used to reveal the interactions of benzolactam inhibitors to HSP90α.
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Hydrophobic interactions contributed the most to the binding affinity.
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A good linear correlation was obtained between the calculated and the experimental binding free energies.
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Ala55, Ile96, and Leu107 are responsible for the different binding affinities of compounds.