ArticleACS central science2023
Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro.
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Article in ACS central science, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 41 papers.
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41citing papers in PubMed
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41 citing papers in PubMed, 94 citations in OpenAlex.
- High-Throughput Screening Identifies Covalent Inhibitors with Unique Chemistry and Binding Modes for SARS-CoV‑2 Main Protease.JACS Au · 2026Article
- Recent Advances in the Design of Inhibitors Targeting the Viral Entry and Replication of the SARS-CoV-2 Virus, Driven by In Silico Approaches.Molecules (Basel, Switzerland) · 2026Review
- ScrambleBench: a workflow for comparative assessment of structure-based de novo generative models.Journal of cheminformatics · 2026Article
- A Novel Covalent Inhibitor Fragment for the SARS-CoV-2 Main Protease Identified by Target-Specific Deep Learning.ACS chemical biology · 2026Article
- Deciphering DEL pocket patterns through contrastive learning.Nature communications · 2026Article
- Phloretin targeting the 3CLpro Cys144 exhibits broad-spectrum antiviral activity against swine enteric coronavirus.Virologica Sinica · 2026Article
- Discovery of Coronavirus Main Protease Inhibitors with Enhanced Brain Exposure and Potent Oral Efficacy in SARS-CoV-2 and MERS Infection Models.Journal of medicinal chemistry · 2026Article
- Mutation-Induced Resistance of SARS-CoV-2 MInternational journal of molecular sciences · 2026Article
- Leak Proof PDBBind: A Reorganized Data Set of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction.The journal of physical chemistry. B · 2026Article
- Study of Structural, Vibrational, and Molecular Docking Properties of (1Molecules (Basel, Switzerland) · 2026Article
- Identification of compounds targeting porcine reproductive and respiratory syndrome virus nsp3 and evaluation of their antiviral efficacy.Virulence · 2025Article
- Polaris Challenge: Data-Driven Priors to Improve Docking for Pose Prediction.Journal of chemical information and modeling · 2025Article
- Targeting SARS-CoV-2 main protease for the discovery of a broad-spectrum COVID-19 inhibitor by intensive multi-tiered validation.Acta pharmaceutica Sinica. B · 2025Article
- Triazolo pyrimidine derivatives of coumarin and benzocoumarin: green synthesis, biological activity screening study with in silico evaluation.BMC chemistry · 2025Article
- Identification of potential COVID-19 Mpro inhibitors through covalent drug docking, molecular dynamics simulation, and MMGBSA calculation.Scientific reports · 2025Article
- Open-science discovery of DNDI-6510, a compound that addresses genotoxic and metabolic liabilities of the COVID Moonshot SARS-CoV-2 Mpro lead inhibitor.bioRxiv : the preprint server for biology · 2025Article
- Effectiveness and Safety of Simnotrelvir/Ritonavir and Nirmatrelvir/Ritonavir in the Treatment of Moderate to Severe COVID-19.Immunity, inflammation and disease · 2025Article
- Identifying Inhibitor-SARS-CoV2-3CLMolecules (Basel, Switzerland) · 2025Article
- Optimization of SARS-CoV-2 MInternational journal of molecular sciences · 2025Article
- Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.Nature communications · 2025Article
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Authors and funding
31 authors at 6 institutions in 3 countries.
Ningke HouKey Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Westlake University; Center for Infectious Disease Research, Westlake Laboratory of Life Sciences and Biomedicine; Institute of Biology, Westlake Institute for Advanced Study, Hangzhou 310024, Zhejiang, China.ORCID https://orcid.org/0000-0003-3489-5271
Lei ShuaiState Key Laboratory of Veterinary Biotechnology, Harbin Veterinary Research Institute, Chinese Academy of Agricultural Sciences, No.678 Haping Road, Xiangfang District, Harbin 150069, China.
Lijing ZhangKey Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Center for Infectious Disease Research, Westlake Laboratory of Life Sciences and Biomedicine, Institute of Biology, Westlake Institute for Advanced Study, Westlake University, No.18 Shilongshan Road Cloud Town, Xihu District, Hangzhou 310024, Zhejiang China.
Xuping XieDepartment of Biochemistry and Molecular Biology, Institute for Human Infection and Immunity, University of Texas Medical Branch, Galveston, Texas 77555, United States.
Kaiming TangState Key Laboratory of Emerging Infectious Diseases, Department of Microbiology, Li Ka Shing Faculty of Medicine, The University of Hong Kong, Pokfulam, Hong Kong SAR, China.
Yunkai ZhuKey Laboratory of Medical Molecular Virology (MOE/NHC/CAMS), School of Basic Medical Sciences, Shanghai Medical College, Biosafety Level 3 Laboratory, Shanghai Institute of Infectious Disease and Biosecurity, Fudan University, Shanghai 200032, China.
Yin YuKey Laboratory of Medical Molecular Virology (MOE/NHC/CAMS), School of Basic Medical Sciences, Shanghai Medical College, Biosafety Level 3 Laboratory, Shanghai Institute of Infectious Disease and Biosecurity, Fudan University, Shanghai 200032, China.
Wenyi ZhangKey Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Center for Infectious Disease Research, Westlake Laboratory of Life Sciences and Biomedicine, Institute of Biology, Westlake Institute for Advanced Study, Westlake University, No.18 Shilongshan Road Cloud Town, Xihu District, Hangzhou 310024, Zhejiang China.
Qiaozhu TanKey Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Center for Infectious Disease Research, Westlake Laboratory of Life Sciences and Biomedicine, Institute of Biology, Westlake Institute for Advanced Study, Westlake University, No.18 Shilongshan Road Cloud Town, Xihu District, Hangzhou 310024, Zhejiang China.
Gongxun ZhongState Key Laboratory of Veterinary Biotechnology, Harbin Veterinary Research Institute, Chinese Academy of Agricultural Sciences, No.678 Haping Road, Xiangfang District, Harbin 150069, China.
Zhiyuan WenState Key Laboratory of Veterinary Biotechnology, Harbin Veterinary Research Institute, Chinese Academy of Agricultural Sciences, No.678 Haping Road, Xiangfang District, Harbin 150069, China.
Chong WangState Key Laboratory of Veterinary Biotechnology, Harbin Veterinary Research Institute, Chinese Academy of Agricultural Sciences, No.678 Haping Road, Xiangfang District, Harbin 150069, China.
Xijun HeState Key Laboratory of Veterinary Biotechnology, Harbin Veterinary Research Institute, Chinese Academy of Agricultural Sciences, No.678 Haping Road, Xiangfang District, Harbin 150069, China.
Hong HuoState Key Laboratory of Veterinary Biotechnology, Harbin Veterinary Research Institute, Chinese Academy of Agricultural Sciences, No.678 Haping Road, Xiangfang District, Harbin 150069, China.
Haishan GaoKey Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Center for Infectious Disease Research, Westlake Laboratory of Life Sciences and Biomedicine, Institute of Biology, Westlake Institute for Advanced Study, Westlake University, No.18 Shilongshan Road Cloud Town, Xihu District, Hangzhou 310024, Zhejiang China.
You XuKey Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Center for Infectious Disease Research, Westlake Laboratory of Life Sciences and Biomedicine, Institute of Biology, Westlake Institute for Advanced Study, Westlake University, No.18 Shilongshan Road Cloud Town, Xihu District, Hangzhou 310024, Zhejiang China.
Jing XueKey Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Center for Infectious Disease Research, Westlake Laboratory of Life Sciences and Biomedicine, Institute of Biology, Westlake Institute for Advanced Study, Westlake University, No.18 Shilongshan Road Cloud Town, Xihu District, Hangzhou 310024, Zhejiang China.
Chen PengKey Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Center for Infectious Disease Research, Westlake Laboratory of Life Sciences and Biomedicine, Institute of Biology, Westlake Institute for Advanced Study, Westlake University, No.18 Shilongshan Road Cloud Town, Xihu District, Hangzhou 310024, Zhejiang China.
Jing ZouDepartment of Biochemistry and Molecular Biology, Institute for Human Infection and Immunity, University of Texas Medical Branch, Galveston, Texas 77555, United States.
Craig SchindewolfDepartment of Microbiology and Immunology, University of Texas Medical Branch, Galveston, Texas 77555, United States.ORCID https://orcid.org/0000-0002-9804-2246
Vineet MenacheryDepartment of Microbiology and Immunology, University of Texas Medical Branch, Galveston, Texas 77555, United States.
Wenji SuWuXi AppTec (Shanghai) Co., Ltd. 288 Middle Fu Te Road, Shanghai 200131, China.ORCID https://orcid.org/0000-0003-1093-167X
Youlang YuanWuXi AppTec (Shanghai) Co., Ltd. 288 Middle Fu Te Road, Shanghai 200131, China.
Zuyuan ShenWuXi AppTec (Shanghai) Co., Ltd. 288 Middle Fu Te Road, Shanghai 200131, China.
Rong ZhangKey Laboratory of Medical Molecular Virology (MOE/NHC/CAMS), School of Basic Medical Sciences, Shanghai Medical College, Biosafety Level 3 Laboratory, Shanghai Institute of Infectious Disease and Biosecurity, Fudan University, Shanghai 200032, China.
Shuofeng YuanState Key Laboratory of Emerging Infectious Diseases, Department of Microbiology, Li Ka Shing Faculty of Medicine, The University of Hong Kong, Pokfulam, Hong Kong SAR, China.ORCID https://orcid.org/0000-0001-7996-1119
Hongtao YuKey Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Center for Infectious Disease Research, Westlake Laboratory of Life Sciences and Biomedicine, Institute of Biology, Westlake Institute for Advanced Study, Westlake University, No.18 Shilongshan Road Cloud Town, Xihu District, Hangzhou 310024, Zhejiang China.
Pei-Yong ShiDepartment of Biochemistry and Molecular Biology, Institute for Human Infection and Immunity, University of Texas Medical Branch, Galveston, Texas 77555, United States.
Zhigao BuState Key Laboratory of Veterinary Biotechnology, Harbin Veterinary Research Institute, Chinese Academy of Agricultural Sciences, No.678 Haping Road, Xiangfang District, Harbin 150069, China.
Jing HuangKey Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Center for Infectious Disease Research, Westlake Laboratory of Life Sciences and Biomedicine, Institute of Biology, Westlake Institute for Advanced Study, Westlake University, No.18 Shilongshan Road Cloud Town, Xihu District, Hangzhou 310024, Zhejiang China.ORCID https://orcid.org/0000-0001-9639-2907
Qi HuKey Laboratory of Structural Biology of Zhejiang Province, School of Life Sciences, Center for Infectious Disease Research, Westlake Laboratory of Life Sciences and Biomedicine, Institute of Biology, Westlake Institute for Advanced Study, Westlake University, No.18 Shilongshan Road Cloud Town, Xihu District, Hangzhou 310024, Zhejiang China.ORCID https://orcid.org/0000-0001-7803-7821
Westlake University · CNChinese Academy of Agricultural Sciences · CNThe University of Texas Medical Branch at Galveston · USShanghai Medical College of Fudan University · CNWuXi AppTec (China) · CNUniversity of Hong Kong · HK
Funding
EMERGING AND TROPICAL INFECTIOUS DISEASEST32AI007526 · NIAID · UNIVERSITY OF TEXAS MEDICAL BR GALVESTON · PI SOONG, LYNN · 1997 to 2025
$3.1MNIAID NIH HHS T32 AI007526
Abstract
The 3C-like protease (3CLpro) is an essential enzyme for the replication of SARS-CoV-2 and other coronaviruses and thus is a target for coronavirus drug discovery. Nearly all inhibitors of coronavirus 3CLpro reported so far are covalent inhibitors. Here, we report the development of specific, noncovalent inhibitors of 3CLpro. The most potent one, WU-04, effectively blocks SARS-CoV-2 replications in human cells with EC
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