In silico molecular investigations of pyridine N-Oxide compounds as potential inhibitors of SARS-CoV-2: 3D QSAR, molecular docking modeling, and ADMET screening
| Autor: | Adnane Aouidate, Hafid Anane, Salah-Eddine Stiriba, Adib Ghaleb, Hicham Ben El Ayouchia, Mohammed Aarjane |
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| Rok vydání: | 2020 |
| Předmět: |
Quantitative structure–activity relationship
2019-20 coronavirus outbreak Coronavirus disease 2019 (COVID-19) Pyridines viruses In silico Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) 030303 biophysics Quantitative Structure-Activity Relationship medicine.disease_cause Antiviral Agents 03 medical and health sciences Structural Biology medicine Humans Protease Inhibitors Molecular Biology Coronavirus 0303 health sciences SARS-CoV-2 Chemistry Drug discovery COVID-19 virus diseases General Medicine respiratory system biochemical phenomena metabolism and nutrition Virology respiratory tract diseases Molecular Docking Simulation |
| Zdroj: | Journal of Biomolecular Structure and Dynamics |
| ISSN: | 1538-0254 0739-1102 |
| Popis: | The new coronavirus SARS-CoV-2 virus is causing a severe pneumonia in human, provoking the serious outbreak epidemic CoV-2. Since its appearance in Wuhan, China on December 2019, CoV-2 becomes the biggest challenge the world is facing today, including the discovery of antiviral drug for SARS-CoV-2. In this study, the potential inhibitory of a class of human SARS inhibitors, namely pyridine N-oxide derivatives, against CoV-2 was addressed by quantitative structure-activity relationship 3 D-QSAR. The reliable CoMSIA developed model of 110 pyridine N-oxide based-antiviral compounds, showed Q |
| Databáze: | OpenAIRE |
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