tetano
Editor, Senior Moderator
Chem Phys Lett. 2020 Apr 18:137489. doi: 10.1016/j.cplett.2020.137489. [Epub ahead of print]
Identification of Potential Binders of the Main Protease 3CL[SUP]pro[/SUP] of the COVID-19 via Structure-Based Ligand Design and Molecular Modeling.
Macchiagodena M[SUP]1[/SUP], Pagliai M[SUP]1[/SUP], Procacci P[SUP]1[/SUP].
Author information
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 3CL[SUP]pro[/SUP] 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 Elsevier B.V. All rights reserved.
KEYWORDS:
3CL-PRO; 3CL-PRO inhibitor; Binding affinity; COVID-19; Coronavirus; Coronavirus main protease; Molecular Docking; Molecular dynamics; SARS-CoV2
PMID:32313296PMCID:PMC7165110DOI:10.1016/j.cplett.2020.137489
Identification of Potential Binders of the Main Protease 3CL[SUP]pro[/SUP] of the COVID-19 via Structure-Based Ligand Design and Molecular Modeling.
Macchiagodena M[SUP]1[/SUP], Pagliai M[SUP]1[/SUP], Procacci P[SUP]1[/SUP].
Author information
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 3CL[SUP]pro[/SUP] 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 Elsevier B.V. All rights reserved.
KEYWORDS:
3CL-PRO; 3CL-PRO inhibitor; Binding affinity; COVID-19; Coronavirus; Coronavirus main protease; Molecular Docking; Molecular dynamics; SARS-CoV2
PMID:32313296PMCID:PMC7165110DOI:10.1016/j.cplett.2020.137489