DFT, molecular docking, and ADME/Tox screening investigations of market‑available drugs against SARS‑CoV‑2
A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The drugs were submitted to density functional theory calculations to optimi...
| Main Authors: | Araújo, Joabe Lima, Sousa, Lucas Aires de, Sousa, Alice O., Bastos, Ruan Sousa, Santos, Gardênia Taveira, Lage, Mateus R., Stoyanov, Stanislav R., Passos, Ionara Nayana Gomes, Azevedo, Ricardo Bentes de, Rocha, Jefferson Almeida |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
Sociedade Brasileira de Química
2021
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| Online Access: |
https://repositorio.unb.br/handle/10482/40805 https://dx.doi.org/10.21577/0103-5053.20210061 https://orcid.org/0000-0002-4806-9192 https://orcid.org/0000-0001-8674-4307 |
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