US 2006/0142383 A1 · 3D-Structure model of SARS coronavirus 3CL protease and anti-SARS drugs

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

AssigneesShanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai Lead Discovery Pharmaceuticals Limited Company

InventorsJianhua Shen, Hualiang Jiang, Xu Shen, Jianping Zuo, Xiaomin Luo, Donglu Bai, Jingkang Shen, Kaixian Chen, Chunshan Gui, Lili Chen, Jing Chen, Yifu Yang, Xianhan Zhuang, Yiming Yang, Xuchang He, Hong Liu, Bing Xiong, Haibin Luo, Tao Sun, Fei Ye

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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.

Claims6

Dependent claims

A method for treating or preventing SARS in a mammal comprising administering a compound of the general formula I or an analog, or a pharmaceutical salt of said compound to said mammal wherein,

the compound or the analog or pharmaceutical salts or hydrates thereof have the general formula I,
Wherein,
R1 is hydrogen, C1-C4 alkyl, substituted C1-C4 alkyl, hydroxyl, halogen, acetyl, substituted C1-C4 alkyl acyl;
R2 is hydrogen, C1-C4 alkyl, substituted C1-C4 alkyl, hydroxyl, halogen, acetyl, substituted C1-C4 alkyl acyl;
Wherein n=1-3, R4 and R5 is hydrogen, C1-C4 alkyl, substituted C1-C4 alkyl, hydroxyl, halogen, acetyl, substituted C1-C4 alkyl acyl;
X is O, N or S;
Y is O, N, S, sulfoxide, or sulphonyl.

4 more elements

Dependencies are inferred from the claim text.

Facts

Application

11/293,847Filed 2 Dec 2005

Priority

CN 03129071.X4 Jun 2003

Published

29 Jun 2006

Term ends

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Classification8 codes

C12N 9/506
Derived from viruses: derived from RNA viruses
A61K 31/167
Having aromatic rings, e.g. colchicine, atenolol, progabide: having the nitrogen of a carboxamide group directly attached to the aromatic ring,…
A61P 11/00
Drugs for disorders of the respiratory system
A61P 31/12
Antiinfectives, i.e. antibiotics, antiseptics, chemotherapeutics: antivirals