In silico screening of potent inhibitors against COVID-19 key targets from a library of FDA-approved drugs
| Autor: | Nashwa H Mohamed, Mohamed M. Abdel-Daim, Mohammad A. Elmorsy, Ahmed M. El-Baz, Rafa Almeer, Galal Yahya |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
medicine.drug_class
Health Toxicology and Mutagenesis Antibiotics Drug repurposing Pharmacology medicine.disease_cause Antiviral Agents Virus Article Viral life cycle Heartburn medicine Environmental Chemistry Humans Coronavirus business.industry SARS-CoV-2 Drug Repositioning COVID-19 General Medicine Angiotensin receptor blockers Pollution Angiotensin II Molecular Docking Simulation Drug repositioning Pharmaceutical Preparations Molecular docking Oral antiseptics business Polymyxin B Rifampicin medicine.drug |
| Zdroj: | Environmental Science and Pollution Research International |
| ISSN: | 1614-7499 0944-1344 |
| Popis: | Graphical abstract Coronavirus disease (COVID-19) is an emerging pandemic that threatens the world since the early days of 2020. Development of vaccines or new drugs against COVID-19 comprises several stages of investigation including efficacy, safety, and approval studies. A shortcut to this delicate pathway is computational-based analysis of FDA-approved drugs against assigned molecular targets of the coronavirus. In this study, we virtually screened a library of FDA-approved drugs prescribed for different therapeutic purposes against versatile COVID-19 specific proteins which are crucial for the virus life cycle. Three antibiotics in our screening polymyxin B, bafilomycin A, and rifampicin show motivating binding stability with more than one target of the virus. Another category of tested drugs is oral antiseptics of mouth rinsing solutions that unexpectedly exhibited significant affinity to the target proteins employed by the virus for attachment and cell internalization. Other OTC drugs widely used and tested in our study are heartburn drugs and they show no significant binding. We tested also some other drugs falling under the scope of investigation regarding interference with a degree of severity of COVID-19 like angiotensin II blockers used as antihypertensive, and our study suggests a therapeutic rather than predisposing effect of these drugs against COVID-19. |
| Databáze: | OpenAIRE |
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