Article ; Online: 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.
2020 Volume 106, Page(s) 104497
Abstract: 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 ... ...
| Abstract | 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. |
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| MeSH term(s) | Antiviral Agents/chemical synthesis ; Antiviral Agents/metabolism ; Antiviral Agents/pharmacokinetics ; Azides/chemical synthesis ; Azides/metabolism ; Azides/pharmacokinetics ; Catalytic Domain ; Coronavirus 3C Proteases/antagonists & inhibitors ; Coronavirus 3C Proteases/chemistry ; Coronavirus 3C Proteases/metabolism ; Cysteine Proteinase Inhibitors/chemical synthesis ; Cysteine Proteinase Inhibitors/metabolism ; Cysteine Proteinase Inhibitors/pharmacokinetics ; Indoles/chemical synthesis ; Indoles/metabolism ; Indoles/pharmacokinetics ; Internet ; Molecular Docking Simulation ; Protein Binding ; SARS-CoV-2/chemistry | |||||
| Chemical Substances | Antiviral Agents ; Azides ; Cysteine Proteinase Inhibitors ; Indoles ; 3C-like proteinase, SARS-CoV-2 (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28) | |||||
| Language | English | |||||
| Publishing date | 2020-11-24 | |||||
| Publishing country | United States | |||||
| Document type | Journal Article ; Research Support, Non-U.S. Gov't | |||||
| ZDB-ID | 120080-x | |||||
| ISSN | 1090-2120 ; 0045-2068 | |||||
| ISSN (online) | 1090-2120 | |||||
| ISSN | 0045-2068 | |||||
| DOI | 10.1016/j.bioorg.2020.104497 | |||||
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| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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