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Identification of potential binders of the main protease 3CL(pro) of the COVID-19 via structure-based ligand design and molecular modeling
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 co...
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| Udgivet i: | Chem Phys Lett |
|---|---|
| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Elsevier B.V.
2020
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7165110/ https://ncbi.nlm.nih.gov/pubmed/32313296 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2020.137489 |
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