热休克蛋白90
机制(生物学)
化学
基因亚型
计算生物学
生物化学
生物
基因
热休克蛋白
物理
量子力学
作者
Hanqing Xu,Hanxun Wang,Baichun Hu,Yinli Gao,Lanlan Shen,Jian Wang
出处
期刊:Journal of computational biophysics and chemistry
[World Scientific]
日期:2022-11-27
卷期号:22 (02): 189-205
标识
DOI:10.1142/s2737416523500114
摘要
The Hsp90 family has been extensively studied as a promising target against cancer and neurodegenerative diseases due to its crucial role in protein maturation and transport. However, the toxic and side effects such as cardiotoxicity and ocular toxicity caused by the pan-inhibition of Hsp90 cannot be ignored. The development of highly selective inhibitors toward Hsp90[Formula: see text] over Grp94 has been proved to be a feasible approach to avoid these toxic and side effects. Therefore, to explore the different binding modes of inhibitors against Hsp90[Formula: see text] and Grp94, hybrid computational methods were used to demonstrate the interaction mechanism between selective inhibitors targeting Hsp90[Formula: see text] and Grp94. The results showed that hydrogen bond interaction and hydrophobicity are crucial for the selective inhibition of Hsp90[Formula: see text], while Grp94 specificity mainly relies on a typical hydrophobic cavity. These findings would provide the theoretical basis for the future development of novel selective inhibitors of Hsp90[Formula: see text] and Grp94.
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