Novel binding patterns between ganoderic acids and neuraminidase: Insights from docking, molecular dynamics and MM/PBSA studies
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- 作者：Zhiwei Yanga ; b ; yzws-123@163.com" class="auth_mail" title="E-mail the corresponding author ; yzw840615@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Fei Wub ; Xiaohui Yuanc ; Lei Zhanga ; Shengli Zhanga ; zhangsl@xjtu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Neuraminidase ; Ganoderic acids ; Interactions ; Docking ; Molecular dynamics ; MM/PBSA
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：April 2016
- 年：2016
- 卷：65
- 期：Complete
- 页码：27-34
- 全文大小：2877 K
文摘
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Binding patterns between ganoderic acid DM/Z and NA subtype 1.
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Electrostatic interaction is main driving force for the binding process.
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150-loop residues Asp151 and Arg152 are vital for the bindings.
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DM has steric hindrance on the 150 cavity, and exerts activities across mutations.
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This work also points out how to effectively design dual-site NA inhibitors.