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Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling.
Macchiagodena, Marina; Pagliai, Marco; Procacci, Piero.
  • Macchiagodena M; Dipartimento di Chimica "Ugo Schiff", Universitá degli Studi di Firenze, Via della Lastruccia 3, Sesto Fiorentino I-50019 Italy.
  • Pagliai M; Dipartimento di Chimica "Ugo Schiff", Universitá degli Studi di Firenze, Via della Lastruccia 3, Sesto Fiorentino I-50019 Italy.
  • Procacci P; Dipartimento di Chimica "Ugo Schiff", Universitá degli Studi di Firenze, Via della Lastruccia 3, Sesto Fiorentino I-50019 Italy.
Chem Phys Lett ; 750: 137489, 2020 Jul.
Article in English | MEDLINE | ID: covidwho-1025637
ABSTRACT
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 3CLpro 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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Full text: Available Collection: International databases Database: MEDLINE Type of study: Diagnostic study Language: English Journal: Chem Phys Lett Year: 2020 Document Type: Article

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Full text: Available Collection: International databases Database: MEDLINE Type of study: Diagnostic study Language: English Journal: Chem Phys Lett Year: 2020 Document Type: Article