Citation: Du Jintong, Guo Jing, Kang Dongwei, Li Zhihong, Wang Guan, Wu Jianbing, Zhang Zhen, Fang Hao, Hou Xuben, Huang Zhangjian, Li Guobo, Lu Xiaoyun, Liu Xinyong, Ouyang Liang, Rao Li, Zhan Peng, Zhang Xiaojin, Zhang Yihua. New techniques and strategies in drug discovery[J]. Chinese Chemical Letters, ;2020, 31(7): 1695-1708. doi: 10.1016/j.cclet.2020.03.028 shu

New techniques and strategies in drug discovery

Du Jintong ^a,1 ,
Guo Jing ^b,1 ,
Kang Dongwei ^c,1 ,
Li Zhihong ^d,1 ,
Wang Guan ^e,1 ,
Wu Jianbing ^f,1 ,
Zhang Zhen ^b ,
Fang Hao ^c,*, ,
Hou Xuben ^c,*, ,
Huang Zhangjian ^f, ,
Li Guobo ^g,*, ,
Lu Xiaoyun ^b,*, ,
Liu Xinyong ^c,*, ,
Ouyang Liang ^e,*, ,
Rao Li ^h,*, ,
Zhan Peng ^c,*, ,
Zhang Xiaojin ^d,*, ,
Zhang Yihua ^f,*,

a.
Shandong Cancer Hospital and Institute, Shandong First Medical University and Shandong Academy of Medical Sciences, Ji'nan 250117, China
b.
School of Pharmacy, Ji'nan University, Guangzhou 510632, China
c.
Department of Medicinal Chemistry, Key Laboratory of Chemical Biology(Ministry of Education), School of Pharmaceutical Sciences, Shandong University, Ji'nan 250012, China
d.
Department of Chemistry, Jiangsu Key Laboratory of Drug Design and Optimization, China Pharmaceutical University, Nanjing 211198, China
e.
State Key Laboratory of Biotherapy and Cancer Center, West China Hospital, and Collaborative Innovation Center of Biotherapy, Sichuan University, Chengdu 610041, China
f.
State Key Laboratory of Natural Medicines, Jiangsu Key Laboratory of Drug Discovery for Metabolic Diseases, China Pharmaceutical University, Nanjing 210009, China
g.
Key Laboratory of Drug Targeting and Drug Delivery System of Ministry of Education, West China School of Pharmacy, Sichuan University, Chengdu 610041, China
h.
Key Laboratory of Pesticide & Chemical Biology(CCNU), Ministry of Education, Department of Chemistry, Central China Normal University, Wuhan 430079, China

haofangcn@sdu.edu.cn

hxb@sdu.edu.cn

zhangjianhuang@cpu.edu.cn

liguobo@scu.edu.cn

luxy2016@jnu.edu.cn

xinyongl@sdu.edu.cn

ouyangliang@scu.edu.cn

raoli@mail.ccnu.edu.cn

zhanpeng1982@sdu.edu.cn

zyhtgd@163.com

Received Date: 27 November 2019
Revised Date: 7 March 2020
Accepted Date: 8 March 2020
Available Online: 9 March 2020

Figures(15)

Great success has been witnessed in last decades, some new techniques and strategies have been widely used in drug discovery. In this roadmap, several representative techniques and strategies are highlighted to show recent advances in this filed. (A) A DOX protocol has been developed for accurate protein-ligand binding structure prediction, in which first principle method was used to rank the binding poses. Validation against crystal structures have found that DOX prediction achieved an impressive success rate of 99%, indicating significant improvement over molecular docking method. (B) Virtual target profiling is a compound-centric strategy enabling a parallel implementation of interrogating compounds against various targets in a single screen, which has been used in hit/lead identification, drug repositioning, and mechanism-of-action studies. Current and emerging methods for virtual target profiling are briefly summarized herein. (C) Research on targeted autophagy to treat diseases has received encouraging progress. However, due to the complexity of autophagy and disease, experimental and in silico methods should be performed synergistically for the entire process. This part focuses on in silico methods in autophagy research to promote their use in medicinal research. (D) Histone deacetylases (HDACs) play important roles in various biological functions through the deacetylation of lysine residues. Recent studies demonstrated that HDACs, which possess low deacetylase activities, exhibited more efficient defatty-acylase activities. Here, we review the defatty-acylase activity of HDACs and describe examples for the design of isoform selective HDAC inhibitor. (E) The FDA approval of three kinase allosteric inhibitors and some others entering clinical study has spurred considerable interests in this targeted drug discovery area. (F) Recent advances are reviewed in structure-based design of novel antiviral agents to combat drug resistance. (G) Since nitric oxide (NO) exerts anticancer activity depending on its concentration, optimal levels of NO in cancer cells is desirable. In this minireview, we briefly describe recent advances in the research of NO-based anticancer agents by our group and present some opinions on the future development of these agents. (H) The field of photoactivation strategies have been extensively developed for controlling chemical and biological processes with light. This review will summarize and provide insight into recent research advances in the understanding of photoactivatable molecules including photoactivatable caged prodrugs and photoswitchable molecules.
- Protein-ligand binding structure,
- Target profiling,
- In silico autophagy method,
- Defatty-acylase,
- Allosteric kinase inhibitor,
- Drug resistance,
- Nitric oxide donor,
- Photoactivation strategies
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