Affiliation:
1. Shaanxi Key Laboratory of Ischemic Cardiovascular Disease Shaanxi Key Laboratory of Brain disorders Institute of Basic and Translational Medicine Xi'an Medical University Xi'an 710021 China
2. Engineering Research Center of Tibetan Medicine Detection Technology Ministry of Education School of Medicine Xizang Minzu University Xianyang 712082 China
Abstract
AbstractThe crystal structure of a target‐ligand plays an indispensable role in rational drug design, structural optimization, and understanding the molecular interaction mechanism. For drug targets without crystal structures, the simulated 3D structure will provide an alternative important reference. However, the credibility of the simulated structure and its difference from the real crystal structure deserve deep consideration. The complex crystal structures of the target Hsp90N and its four small molecular inhibitors has previously been successfully determined. Herein, computer‐aided molecular docking technology is applied to predict complex 3D structures, and the comparison between the simulated 3D structures and crystal structures is analyzed. Compared with the complex crystal structures, the simulated 3D structures of the four groups have higher consistency with the main chains, whereas the branch chains, binding modes of inhibitors, and molecular interactions are different in detail. Thus, the simulated 3D complex structure can provide useful information to guide drug design and structural optimization of inhibitors when the crystal structure is missing, but it cannot replace the crystal structure and should be used with caution.
Funder
Xi'an Medical University
Shaanxi Provincial Science and Technology Department
National Natural Science Foundation of China
Subject
Condensed Matter Physics,General Materials Science,General Chemistry
Cited by
1 articles.
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