PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858

Fearon, D.; Owen, C.D.; Douangamath, A.; Lukacik, P.; Powell, A.J.; Strain-Damerell, C.M.; Resnick, E.; Krojer, T.; Gehrtz, P.; Wild, C.; Aimon, A.; Brandão-Neto, J.; Carbery, A.; Dunnett, L.; Skyner, R.; Snee, M.; London, N.; Walsh, M.A.; Delft, F. von

doi:10.2210/pdb5rf8/pdb

2020

DOI: 10.2210/pdb5rf8/pdb

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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858

D. Fearon¹,

C.D. Owen²,

A. Douangamath³

et al.

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Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M^pro) through docking, molecular mechanic & dynamic, and ADMET profiling

Капуста

Kar

Collins

et al. 2020

Journal of Biomolecular Structure and Dynamics

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Due to an outbreak of COVID-19, the number of research papers devoted to in-silico drug discovery of potential antiviral drugs is increasing every day exponentially. Still, there is no specific drug to prevent or treat this novel coronavirus (SARS-CoV-2) disease. Thus, the screening for a potential remedy presents a global challenge for scientists. Up to date over a hundred crystallographic structures of SARS-CoV-2 M pro have been deposited to Protein Data Bank. With many known proteins, the demand for a reliable target has become higher than ever, so as the choice of an efficient computational methods. Therefore, in this study comparative methods have been used for receptor-based virtual screening, targeting 9 selected structures of viral M pro. Reliability analyses followed by re-docking of the specific co-crystallized ligand provided the best reproductivity for structures with PDB ID 6LU7, 6Y2G and 6Y2F. The influence of crystallographic water on an outcome of a virtual screening against selected targets was also investigated. Once the most reliable targets were selected, the library of easy purchasable natural compounds were retrieved from the MolPort database (10,305 compounds) and docked against the selected M pro proteins. To ensure the efficiency of the selected compounds, binding energies for top-15 hit ligands were calculated using Molecular Mechanics as well as their absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties were predicted. Based on predicted binding energies and toxicities, top-5 compounds were selected and subjected to Molecular Dynamics simulation and found to be stable in complex to act as possible inhibitors for SARS-CoV-2.

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Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M^pro) through docking, molecular mechanic & dynamic, and ADMET profiling

Капуста

Kar

Collins

et al. 2020

Journal of Biomolecular Structure and Dynamics

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show abstract

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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858

Cited by 1 publication

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Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M^pro) through docking, molecular mechanic & dynamic, and ADMET profiling

Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M^pro) through docking, molecular mechanic & dynamic, and ADMET profiling

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PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858

Cited by 1 publication

References 0 publications

Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling

Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling

Contact Info

Product

Resources

About

Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M^pro) through docking, molecular mechanic & dynamic, and ADMET profiling

Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (M^pro) through docking, molecular mechanic & dynamic, and ADMET profiling