In silico design novel vibsanin B derivatives as inhibitor for heat shock protein 90 based on 3D-QSAR, molecular docking and molecular dynamics simulation
1 School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing, China.
2 Chongqing Key Laboratory of Medicinal Chemistry and Molecular Pharmacology, Chongqing, China.
3 Chongqing Key Laboratory of Targeted Drug Screening and Activity Evaluation, Chongqing, China.
4 State Key Laboratory of Silkworm Genome Biology, Southwest University, Chongqing, 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.