4.6 Article

Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling

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CHEMICAL PHYSICS LETTERS
卷 750, 期 -, 页码 -

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ELSEVIER
DOI: 10.1016/j.cplett.2020.137489

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COVID-19; SARS-CoV2; Coronavirus; 3CL-PRO; Coronavirus main protease; Molecular docking; Molecular dynamics; 3CL-PRO inhibitor; Binding affinity

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We have applied a computational strategy, using a combination of virtual screening, docking and molecular dynamics techniques, aimed at identifying possible lead compounds for the non-covalent inhibition of the main protease 3CL(pro) of the SARS-CoV2 Coronavirus. Based on the X-ray structure (PDB code: 6LU7), ligands were generated using a multimodal structure-based design and then docked to the monomer in the active state. Docking calculations show that ligand-binding is strikingly similar in SARS-CoV and SARS-CoV2 main proteases. The most potent docked ligands are found to share a common binding pattern with aromatic moieties connected by rotatable bonds in a pseudo-linear arrangement.

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