Design of Wide-Spectrum Inhibitors Targeting Coronavirus Main Proteases
Haitao Yang,Weiqing Xie,Xiaoyu Xue,Xiaoyu Xue,Kailin Yang,Kailin Yang,Jing Ma,Jing Ma,Wenxue Liang,Qi Zhao,Qi Zhao,Zhe Zhou,Zhe Zhou,Duanqing Pei,John Ziebuhr,Rolf Hilgenfeld,Kwok-Yung Yuen,Luet Lok Wong,Guangxia Gao,Guangxia Gao,Saijuan Chen,Zhu Chen,Dawei Ma,Mark Bartlam,Mark Bartlam,Zihe Rao,Zihe Rao +26 more
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TLDR
A structure-assisted optimization program has yielded compounds with fast in vitro inactivation of multiple CoV Mpros, potent antiviral activity, and extremely low cellular toxicity in cell-based assays.Citations
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Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
Zhenming Jin,Zhenming Jin,Xiaoyu Du,Yechun Xu,Yong-Qiang Deng,Meiqin Liu,Yao Zhao,Bing Zhang,Xiaofeng Li,Leike Zhang,Chao Peng,Yinkai Duan,Jing Yu,Lin Wang,Kailin Yang,Fengjiang Liu,Ren-Di Jiang,Xing-Lou Yang,Tian You,Liu X,Xiuna Yang,Fang Bai,Hong Liu,Xiang Liu,Luke W. Guddat,Wenqing Xu,Wenqing Xu,Gengfu Xiao,Cheng-Feng Qin,Zhengli Shi,Hualiang Jiang,Hualiang Jiang,Zihe Rao,Zihe Rao,Zihe Rao,Haitao Yang +35 more
TL;DR: A programme of structure-assisted drug design and high-throughput screening identifies six compounds that inhibit the main protease of SARS-CoV-2, demonstrating the ability of this strategy to isolate drug leads with clinical potential.
Journal ArticleDOI
Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods.
Canrong Wu,Yang Liu,Yueying Yang,Peng Zhang,Wu Zhong,Yali Wang,Qiqi Wang,Yang Xu,Mingxue Li,Xing-Zhou Li,Mengzhu Zheng,Lixia Chen,Hua Li,Hua Li +13 more
TL;DR: This study systematically analyzed all the proteins encoded by SARS-CoV-2 genes, compared them with proteins from other coronaviruses, predicted their structures, and built 19 structures that could be done by homology modeling and constructed a database of 78 commonly used anti-viral drugs.
Journal ArticleDOI
Coronaviruses - drug discovery and therapeutic options.
TL;DR: The epidemiology, virology, clinical features and current treatment strategies of SARS and MERS are summarized, and the discovery and development of new virus-based and host-based therapeutic options for CoV infections are discussed.
Journal ArticleDOI
Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Wenhao Dai,Wenhao Dai,Bing Zhang,Xia Ming Jiang,Haixia Su,Jian Li,Jian Li,Yao Zhao,Xiong Xie,Zhenming Jin,Jingjing Peng,Fengjiang Liu,Chunpu Li,You Li,Fang Bai,Haofeng Wang,Xi Cheng,Xiaobo Cen,Shulei Hu,Xiuna Yang,Jiang Wang,Xiang Liu,Gengfu Xiao,Hualiang Jiang,Zihe Rao,Lei Ke Zhang,Yechun Xu,Haitao Yang,Hong Liu +28 more
TL;DR: Two peptidomimetic aldehydes were designed, synthesized, and evaluated as antiviral drug candidates, and both exhibited excellent inhibitory activity and potent anti-SARS-CoV-2 infection activity.
Journal ArticleDOI
Oral Nirmatrelvir for High-Risk, Nonhospitalized Adults with Covid-19
TL;DR: Nirmatrelvir is an orally administered severe acute respiratory syndrome coronavirus 2 main protease (Mpro) inhibitor with potent pan-human-coronavirus activity in vitro as discussed by the authors .
References
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Book ChapterDOI
Processing of X-ray diffraction data collected in oscillation mode
Zbyszek Otwinowski,Wladek Minor +1 more
TL;DR: The methods presented in the chapter have been applied to solve a large variety of problems, from inorganic molecules with 5 A unit cell to rotavirus of 700 A diameters crystallized in 700 × 1000 × 1400 A cell.
Journal ArticleDOI
PROCHECK: a program to check the stereochemical quality of protein structures
TL;DR: The PROCHECK suite of programs as mentioned in this paper provides a detailed check on the stereochemistry of a protein structure and provides an assessment of the overall quality of the structure as compared with well refined structures of the same resolution.
Journal ArticleDOI
Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination
Axel T. Brunger,Axel T. Brunger,Paul D. Adams,G M Clore,W. L. DeLano,Piet Gros,R.W. Grosse-Kunstleve,R.W. Grosse-Kunstleve,Jiansheng Jiang,J. Kuszewski,Michael Nilges,Navraj S. Pannu,Randy J. Read,Luke M. Rice,Thomas Simonson,Gregory L. Warren +15 more
TL;DR: The Crystallography & NMR System (CNS) as mentioned in this paper is a software suite for macromolecular structure determination by X-ray crystallography or solution nuclear magnetic resonance (NMR) spectroscopy.
Journal ArticleDOI
Improved methods for building protein models in electron density maps and the location of errors in these models.
TL;DR: In this paper, the authors describe strategies and tools that help to alleviate this problem and simplify the model-building process, quantify the goodness of fit of the model on a per-residue basis and locate possible errors in peptide and side-chain conformations.
Journal ArticleDOI
Angiotensin-converting enzyme 2 is a functional receptor for the SARS coronavirus.
Wenhui Li,Michael Moore,Natalya Vasilieva,Jianhua Sui,Swee Kee Wong,Michael A. Berne,Mohan Somasundaran,John L. Sullivan,Katherine Luzuriaga,Thomas C. Greenough,Hyeryun Choe,Michael Farzan +11 more
TL;DR: It is found that a soluble form of ACE2, but not of the related enzyme ACE1, blocked association of the S1 domain with Vero E6 cells, indicating that ACE2 is a functional receptor for SARS-CoV.
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Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
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