Chang-Guo Zhan

Dr. Chang-Guo Zhan


Research Focus & Metrics

Academic Career Length

28Years (1999-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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13 October 2020 in Proceedings of the National Academy of Sciences
Verified
Journal Article
Open access
PDF file
ZLZhe Li
Zhe Li
XLXin Li
Xin Li
YHYi-You Huang
Yi-You Huang
YWYaoxing Wu
Yaoxing Wu
RLRunduo Liu
Runduo Liu
HLHai-Bin Luo
Hai-Bin Luo
Significance: Drug repurposing effort for treatment of a new disease, such as COVID-19, usually starts from a virtual screening of existing drugs, followed by experimental validation, but the actual hit rate is generally rather low with traditional computational methods. It has been demonstrated that a new virtual screening approach with accelerated free energy perturbation-based absolute binding free energy (FEP-ABFE) predictions can reach an unprecedentedly high hit rate, leading to successful identification of 15 potent inhibitors of SARS-CoV-2 main protease (M pro ) from 25 computationally selected drugs under a threshold of K i = 4 μM. The outcomes of this study are valuable for not only drug repurposing to treat COVID-19 but also demonstrating the promising potential of the FEP-ABFE prediction-based virtual screening approach.

7 November 2005 in Proceedings of the National Academy of Sciences
Verified
Journal Article
Open access
PDF file
YPYongmei Pan
Yongmei Pan
DGDaquan Gao
Daquan Gao
WYWenchao Yang
Wenchao Yang
HCHoon Cho
Hoon Cho
GYGuangfu Yang
Guangfu Yang
CZChang-Guo Zhan
Chang-Guo Zhan
Molecular dynamics was used to simulate the transition state for the first chemical reaction step (TS1) of cocaine hydrolysis catalyzed by human butyrylcholinesterase (BChE) and its mutants. The simulated results demonstrate that the overall hydrogen bonding between the carbonyl oxygen of (–)-cocaine benzoyl ester and the oxyanion hole of BChE in the TS1 structure for (–)-cocaine hydrolysis catalyzed by A199S/S287G/A328W/Y332G BChE should be significantly stronger than that in the TS1 structure for (–)-cocaine hydrolysis catalyzed by the WT BChE and other simulated BChE mutants. Thus, the transition-state simulations predict that A199S/S287G/A328W/Y332G mutant of BChE should have a significantly lower energy barrier for the reaction process and, therefore, a significantly higher catalytic efficiency for (–)-cocaine hydrolysis. The theoretical prediction has been confirmed by wet experimental tests showing an ≈(456 ± 41)-fold improved catalytic efficiency of A199S/S287G/A328W/Y332G BChE against (–)-cocaine. This is a unique study to design an enzyme mutant based on transitionstate simulation. The designed BChE mutant has the highest catalytic efficiency against cocaine of all of the reported BChE mutants, demonstrating that the unique design approach based on transition-state simulation is promising for rational enzyme redesign and drug discovery.

19 August 2008 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
FZFang Zheng
Fang Zheng
WYWenchao Yang
Wenchao Yang
MKMei-Chuan Ko
Mei-Chuan Ko
JLJunjun Liu
Junjun Liu
HCHoon Cho
Hoon Cho
CZChang-Guo Zhan
Chang-Guo Zhan

22 April 2011 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
DLDongmei Li
Dongmei Li
XHXiaoqin Huang
Xiaoqin Huang
KHKeli Han
Keli Han
CZChang-Guo Zhan
Chang-Guo Zhan

9 April 2012 in Journal of Chemical Information and Modeling
Verified
Journal Article
Closed access
AHAdel Hamza
Adel Hamza
NWNing-Ning Wei
Ning-Ning Wei
CZChang-Guo Zhan
Chang-Guo Zhan

23 November 2009 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
PZPei-Liang Zhao
Pei-Liang Zhao
LWLe Wang
Le Wang
XZXiao-Lei Zhu
Xiao-Lei Zhu
XHXiaoqin Huang
Xiaoqin Huang
CZChang-Guo Zhan
Chang-Guo Zhan
GYGuangfu Yang
Guangfu Yang