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.

Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling / Macchiagodena M.; Pagliai M.; Procacci P.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 750:(2020), pp. 137489-137489. [10.1016/j.cplett.2020.137489]

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

Macchiagodena M.;Pagliai M.;Procacci P.
2020

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.
2020
750
137489
137489
Goal 3: Good health and well-being for people
Macchiagodena M.; Pagliai M.; Procacci P.
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/1198327
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