Structure-based virtual screening against SARS-3CL(pro) to identify novel non-peptidic hits.

Mukherjee P; Desai P; Ross LWhite ELAvery MA

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Structure-based virtual screening against SARS-3CL(pro) to identify novel non-peptidic hits.

机译：Structure-based virtual screening against SARS-3CL(pro) to identify novel non-peptidic hits.

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摘要

Severe acute respiratory syndrome is a highly infectious upper respiratory tract disease caused by SARS-CoV, a previously unidentified human coronavirus. SARS-3CL(pro) is a viral cysteine protease critical to the pathogen's life cycle and hence a therapeutic target of importance. The recently elucidated crystal structures of this enzyme provide an opportunity for the discovery of inhibitors through rational drug design. In the current study, Gold docking program was utilized to conduct extensive docking studies against the target crystal structure to develop a robust and predictive docking protocol. The validated docking protocol was used to conduct a structure-based virtual screening of the Asinex Platinum collection. Biological evaluation of a screened selection of compounds was carried out to identify novel inhibitors of the viral protease.

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《Bioorganic and medicinal chemistry》 |2008年第7期|4138-4149|共12页
作者
Mukherjee P; Desai P; Ross LWhite ELAvery MA;
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作者单位

Department of Medicinal Chemistry, School of Pharmacy, University of Mississippi, Faser 417, University, MS 38677, USA.;

ost.saga-med.ac.jp;

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正文语种英语
中图分类药学;生物化学;
关键词
Binding Sites; Chemistry; Physical; Crystallography; X-Ray; Cysteine Endopeptidases; 结合部位; 化学; 物理; 结晶学; X线; 配体; 模型; 分子; 分子结构; 肽类; 蛋白酶抑制药;

Structure-based virtual screening against SARS-3CL(pro) to identify novel non-peptidic hits.

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