3D-structure model of SARS coronavirus 3CL protease and anti-SARS drugs

US7662860B2 · kind B2 · utility

Assignees

• SHANGHAI INSTITUTE OF MATERIA MEDICA, CHINESE ACADEMY OF SCIENCES · CN
• Shanghai Lead Discovery Pharmaceuticals Limited Company · CN

Inventors

• Jianhua Shen · Shanghai, CN
• Hualiang Jiang · Shanghai, CN
• Xu Shen · Shanghai, CN
• Jianping Zuo · Shanghai, CN
• Xiaomin Luo · Shanghai, CN
• Donglu Bai · Shanghai, CN
• Jingkang Shen · Shanghai, CN
• Kaixian Chen · Shanghai, CN
• Chunshan Gui · Shanghai, CN
• Lili Chen · Beijing, CN
• Jing Chen · Zhudong, TW
• Yifu Yang · Shanghai, CN
• Xianhan Zhuang · Shanghai, CN
• Yiming Yang · Tianjin, CN
• Xuchang He · Shanghai, CN
• Hong Liu · Shanghai, CN
• Bing Xiong · Shanghai, CN
• Haibin Luo · Shanghai, CN
• Tao Sun · Shanghai, CN
• Fei Ye · Mountain View, US

Key dates

• Filing date: Dec 2, 2005
• Grant date: Feb 16, 2010
• Expiry date: Oct 4, 2027

Classification

• Technology area (CPC A): Human Necessities
• CPC primary: A61P31/14
• WIPO field: Pharmaceuticals
• WIPO sector: Chemistry

Abstract

The present invention discloses 3D-structure of SARS-CoV Viral 3CL Protease obtained through molecular simulation. The 3D-structure is used as a drug target for screening the existing medical database CMC (Comprehensive Medicinal Chemistry, MDL Information System, Inc.), and a group of compounds which have the activity of inhibiting SARS-CoV virus 3CL Protease are found. Cinanserin was tested at molecular and viral levels, and it was found to be able to inhibit the SARS-CoV viral 3CL protease and SARS-CoV viruses. Cinanserin analogs were synthesized and tested at molecular and viral levels, they were found to be able to inhibit the SARS-CoV virus 3CL Protease and SARS-CoV viruses, and may be used for treating and/or preventing SARS-CoV virus infection.