Synthesis, molecular docking, and in silico ADME/Tox profiling studies of new 1-aryl-5-(3-azidopropyl)indol-4-ones: Potential inhibitors of SARS CoV-2 main protease
| Autor: | José Gustavo Ávila-Zárraga, Noemi Angeles Durán-Iturbide, Francisco Xavier Domínguez-Villa |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Azides
Indoles In silico Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) medicine.medical_treatment Computational biology Cysteine Proteinase Inhibitors Antiviral Agents Biochemistry Article chemistry.chemical_compound Catalytic Domain Drug Discovery medicine Molecular Biology Coronavirus 3C Proteases ComputingMethodologies_COMPUTERGRAPHICS ADME Internet Protease SARS-CoV-2 Aryl Organic Chemistry COVID-19 Respiratory infection Adme tox Bioavailability Molecular Docking Simulation chemistry Molecular docking Indolones Alkylazides ADME/Tox Protein Binding |
| Zdroj: | Bioorganic Chemistry |
| ISSN: | 0045-2068 |
| DOI: | 10.1016/j.bioorg.2020.104497 |
| Popis: | Graphical abstract Highlights • Synthesis. • New compounds. • Molecular docking. • In silico ADME/Tox profiling. • SARS CoV-2 main protease. The virus SARS CoV-2, which causes the respiratory infection COVID-19, continues its spread across the world and to date has caused more than a million deaths. Although COVID-19 vaccine development appears to be progressing rapidly, scientists continue the search for different therapeutic options to treat this new illness. In this work, we synthesized five new 1-aryl-5-(3-azidopropyl)indol-4-ones and showed them to be potential inhibitors of the SARS CoV-2 main protease (3CLpro). The compounds were obtained in good overall yields and molecular docking indicated favorable binding with 3CLpro. In silico ADME/Tox profile of the new compounds were calculated using the SwissADME and pkCSM-pharmacokinetics web tools, and indicated adequate values of absorption, distribution and excretion, features related to bioavailability. Moreover, low values of toxicity were indicated for these compounds. And drug-likeness levels of the compounds were also predicted according to the Lipinski and Veber rules. |
| Databáze: | OpenAIRE |
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