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In silico design novel vibsanin B derivatives as inhibitor for heat shock protein 90 based on 3D-QSAR, molecular docking and molecular dynamics simulation.

Authors
  • He, Qingxiu1
  • Chu, Han1
  • Wang, Yuxuan1
  • Guo, Haiqiong1
  • Wang, Yuanqiang1, 2, 3, 4
  • Wang, Siyi5
  • Feng, Zhiwei5
  • Xie, Xiang-Qun5
  • Hu, Yong1, 2, 3
  • Liu, Haibin6
  • Lin, Zhihua1, 2, 3
  • 1 School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing, China. , (China)
  • 2 Chongqing Key Laboratory of Medicinal Chemistry and Molecular Pharmacology, Chongqing, China. , (China)
  • 3 Chongqing Key Laboratory of Targeted Drug Screening and Activity Evaluation, Chongqing, China. , (China)
  • 4 State Key Laboratory of Silkworm Genome Biology, Southwest University, Chongqing, China. , (China)
  • 5 Department of Pharmaceutical Sciences, Computational Chemical Genomics Screen Center, School of Pharmacy; Nida National Center of Excellence for Computational Drug Abuse Research, University of Pittsburgh, Pittsburgh, PA, USA.
  • 6 National Engineering Research Center for Gelatin-Based Traditional Chinese Medicine, Dong-E-E-Jiao Co. Ltd, Liaocheng, Shandong Province, China. , (China)
Type
Published Article
Journal
Journal of biomolecular structure & dynamics
Publication Date
Sep 01, 2020
Volume
38
Issue
14
Pages
4313–4324
Identifiers
DOI: 10.1080/07391102.2019.1671900
PMID: 31542999
Source
Medline
Language
English
License
Unknown

Abstract

Communicated by Ramaswamy H. Sarma.

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