Identification of the inhibitory mechanism of FDA approved selective serotonin reuptake inhibitors: an insight from molecular dynamics simulation study

Author:

Xue Weiwei12345,Wang Panpan12345,Li Bo12345,Li Yinghong12345,Xu Xiaofei12345,Yang Fengyuan12345,Yao Xiaojun6785,Chen Yu Zong9101112,Xu Feng1314155,Zhu Feng12345

Affiliation:

1. Innovative Drug Research and Bioinformatics Group

2. Innovative Drug Research Centre and College of Chemistry and Chemical Engineering

3. Chongqing University

4. Chongqing 401331

5. China

6. State Key Laboratory of Applied Organic Chemistry and Department of Chemistry

7. Lanzhou University

8. Lanzhou 730000

9. Bioinformatics and Drug Design Group

10. Department of Pharmacy

11. National University of Singapore 117543

12. Singapore

13. College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research

14. Nankai University

15. Tianjin 300071

Abstract

The binding mode shared by 4 FDA approved SSRIs treating major depression was identified by integrating multiple computational methods.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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