| Journal: | Revista de investigación clínica |
| Database: | PERIÓDICA |
| System number: | 000452987 |
| ISSN: | 0034-8376 |
| Authors: | Silveira, Elena Caires1 |
| Institutions: | 1Universidade Federal da Bahia, Instituto Multidisciplinar em Saude, Vitoria da Conquista, Bahia. Brasil |
| Year: | 2022 |
| Season: | Ene-Feb |
| Volumen: | 74 |
| Number: | 1 |
| Pages: | 31-39 |
| Country: | México |
| Language: | Inglés |
| Document type: | Artículo |
| Approach: | Aplicado, descriptivo |
| English abstract | Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the etiologic agent of coronavirus disease 2019 (COVID-19), triggers a pathophysiological process linked not only to viral mechanisms of infectivity, but also to the pattern of host response. Drug repurposing is a promising strategy for rapid identification of treatments for SARS-CoV-2 infection, and several attractive molecular viral targets can be exploited. Among those, 3CL protease is a potential target of great interest. Objective: The objective of the study was to screen potential 3CLpro inhibitors compounds based on chemical fingerprints among anti-inflammatory, anticoagulant, and respiratory system agents. Methods: The screening was developed based on a drug property prediction framework, in which the evaluated property was the ability to inhibit the activity of the 3CLpro protein, and the predictions were performed using a dense neural network trained and validated on bioassay data. Results: On the validation and test set, the model obtained area under the curve values of 98.2 and 76.3, respectively, demonstrating high specificity for both sets (98.5% and 94.7%). Regarding the 1278 compounds screened, the model indicated four anti-inflammatory agents, two anticoagulants, and one respiratory agent as potential 3CLpro inhibitors. Conclusions: Those findings point to a possible desirable synergistic effect in the management of patients with COVID-19 and provide potential directions for in vitro and in vivo research, which are indispensable for the validation of their results |
| Disciplines: | Medicina |
| Keyword: | Farmacología, Fisiopatología, COVID-19, SARS-CoV-2, Antiinflamatorios, Anticoagulantes, Proteasas virales |
| Keyword: | Pharmacology, Physiopathology, COVID-19, SARS-CoV-2, Antiinflammatory agents, Anticoagulants, Viral proteases |
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