Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
By Zhenming Jin, Xiaoyu Du, Yechun Xu, Yongqiang Deng, Meiqin Liu, Yao Zhao, Bing Zhang, Xiaofeng Li, Lei-ke Zhang, Chao Peng and 21 more. Nature, 2020
3,527 citations recorded by the source corpus.
Subfields: Computational Theory and Mathematics, Infectious Diseases, Public Health, Environmental and Occupational Health
View Paper: https://www.semanticscholar.org/paper/bb4fb14927cefae7a3ee58393ad38a2e522c9761
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In Computational Theory and Mathematics
Citations in the corpus
- Computational approaches streamlining drug discovery (2023, background): “Most of these studies, however, screened small-ligand sets focused on repurposing existing drugs, lacked experimental support and used the first structure of M pro solved in a covalent ligand complex (PDB ID: 6LU7) that was suboptimal for docking non-covalent molecules 142 .”
- SARS-CoV-2: Structure, Biology, and Structure-Based Therapeutics Development (2020, background): “The cleft between domain I and domain II lies the substrate-binding pocket, which features the catalytic dyad residues His41 and Cys145 (Jin et al., 2020a).”
- Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease (2020, methodology): “As the SARS-CoV-2 M shares a high sequence similarity with SARS-CoV and to a less extent with MERS-CoV, we reasoned that inhibiting the enzymatic activity of SARS-CoV-2 M will similarly prevent viral replication.(8,10) Noticeable findings from our study include: (1) Boceprevir (28), an FDA-approved ”
- The use of a graph database is a complementary approach to a classical similarity search for identifying commercially available fragment merges (2022, background): “The active site consists of multiple subsites, P1, P1 ′ , P2, P3, P4 and P5 [45].”