Potential PDE4B inhibitors as promising candidates against SARS‐CoV‐2 infection
Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is an RNA virus belonging to the coronavirus family responsible for coronavirus disease 2019 (COVID-19). It primarily affects the pulmonary system, which is the target of chronic obstructive pulmonary disease (COPD), for which many new com...
| Main Authors: | , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
De Gruyter
2023-11-01
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| Series: | Biomolecular Concepts |
| Subjects: | |
| Online Access: | https://doi.org/10.1515/bmc-2022-0033 |
| _version_ | 1797635952983670784 |
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| author | Giuzio Federica Bonomo Maria Grazia Catalano Alessia Infantino Vittoria Salzano Giovanni Monné Magnus Geronikaki Athina Petrou Anthi Aquaro Stefano Sinicropi Maria Stefania Saturnino Carmela |
| author_facet | Giuzio Federica Bonomo Maria Grazia Catalano Alessia Infantino Vittoria Salzano Giovanni Monné Magnus Geronikaki Athina Petrou Anthi Aquaro Stefano Sinicropi Maria Stefania Saturnino Carmela |
| author_sort | Giuzio Federica |
| collection | DOAJ |
| description | Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is an RNA virus belonging to the coronavirus family responsible for coronavirus disease 2019 (COVID-19). It primarily affects the pulmonary system, which is the target of chronic obstructive pulmonary disease (COPD), for which many new compounds have been developed. In this study, phosphodiesterase 4 (PDE4) inhibitors are being investigated. The inhibition of PDE4 enzyme produces anti-inflammatory and bronchodilator effects in the lung by inducing an increase in cAMP concentrations. Piclamilast and rolipram are known selective inhibitors of PDE4, which are unfortunately endowed with common side effects, such as nausea and emesis. The selective inhibition of the phosphodiesterase 4B (PDE4B) subtype may represent an intriguing technique for combating this highly contagious disease with fewer side effects. In this article, molecular docking studies for the selective inhibition of the PDE4B enzyme have been carried out on 21 in-house compounds. The compounds were docked into the pocket of the PDE4B catalytic site, and in most cases, they were almost completely superimposed onto piclamilast. Then, in order to enlarge our study, drug-likeness prediction studies were performed on the compounds under study. |
| first_indexed | 2024-03-11T12:27:22Z |
| format | Article |
| id | doaj.art-214c554da1af466cad37457bf7c88f9b |
| institution | Directory Open Access Journal |
| issn | 1868-503X |
| language | English |
| last_indexed | 2024-03-11T12:27:22Z |
| publishDate | 2023-11-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | Biomolecular Concepts |
| spelling | doaj.art-214c554da1af466cad37457bf7c88f9b2023-11-06T07:12:37ZengDe GruyterBiomolecular Concepts1868-503X2023-11-011415731910.1515/bmc-2022-0033Potential PDE4B inhibitors as promising candidates against SARS‐CoV‐2 infectionGiuzio Federica0Bonomo Maria Grazia1Catalano Alessia2Infantino Vittoria3Salzano Giovanni4Monné Magnus5Geronikaki Athina6Petrou Anthi7Aquaro Stefano8Sinicropi Maria Stefania9Saturnino Carmela10International PhD Programme ‘Sciences’, Department of Science, University of Basilicata, Viale dell’Ateneo Lucano n.10, 85100Potenza, ItalyDepartment of Science, University of Basilicata, 85100Potenza, ItalyDepartment of Pharmacy‐Drug Sciences, University of Bari “Aldo Moro”, 70126 Bari, Italy Department of Science, University of Basilicata, 85100Potenza, ItalyDepartment of Science, University of Basilicata, 85100Potenza, ItalyDepartment of Science, University of Basilicata, 85100Potenza, ItalySchool of Pharmacy, Aristotle University of Thessaloniki, 54124Thessaloniki, GreeceSchool of Pharmacy, Aristotle University of Thessaloniki, 54124Thessaloniki, GreeceDepartment of Pharmacy, Health and Nutritional Sciences, University of Calabria, 87036Arcavacata diRende, ItalyDepartment of Pharmacy, Health and Nutritional Sciences, University of Calabria, 87036Arcavacata diRende, ItalyDepartment of Science, University of Basilicata, 85100Potenza, ItalySevere acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is an RNA virus belonging to the coronavirus family responsible for coronavirus disease 2019 (COVID-19). It primarily affects the pulmonary system, which is the target of chronic obstructive pulmonary disease (COPD), for which many new compounds have been developed. In this study, phosphodiesterase 4 (PDE4) inhibitors are being investigated. The inhibition of PDE4 enzyme produces anti-inflammatory and bronchodilator effects in the lung by inducing an increase in cAMP concentrations. Piclamilast and rolipram are known selective inhibitors of PDE4, which are unfortunately endowed with common side effects, such as nausea and emesis. The selective inhibition of the phosphodiesterase 4B (PDE4B) subtype may represent an intriguing technique for combating this highly contagious disease with fewer side effects. In this article, molecular docking studies for the selective inhibition of the PDE4B enzyme have been carried out on 21 in-house compounds. The compounds were docked into the pocket of the PDE4B catalytic site, and in most cases, they were almost completely superimposed onto piclamilast. Then, in order to enlarge our study, drug-likeness prediction studies were performed on the compounds under study.https://doi.org/10.1515/bmc-2022-0033phosphodiesterasessars-cov-2molecular dockingcovid-19pde4bpiclamilastrolipramdrug-likeness predictions |
| spellingShingle | Giuzio Federica Bonomo Maria Grazia Catalano Alessia Infantino Vittoria Salzano Giovanni Monné Magnus Geronikaki Athina Petrou Anthi Aquaro Stefano Sinicropi Maria Stefania Saturnino Carmela Potential PDE4B inhibitors as promising candidates against SARS‐CoV‐2 infection Biomolecular Concepts phosphodiesterases sars-cov-2 molecular docking covid-19 pde4b piclamilast rolipram drug-likeness predictions |
| title | Potential PDE4B inhibitors as promising candidates against SARS‐CoV‐2 infection |
| title_full | Potential PDE4B inhibitors as promising candidates against SARS‐CoV‐2 infection |
| title_fullStr | Potential PDE4B inhibitors as promising candidates against SARS‐CoV‐2 infection |
| title_full_unstemmed | Potential PDE4B inhibitors as promising candidates against SARS‐CoV‐2 infection |
| title_short | Potential PDE4B inhibitors as promising candidates against SARS‐CoV‐2 infection |
| title_sort | potential pde4b inhibitors as promising candidates against sars cov 2 infection |
| topic | phosphodiesterases sars-cov-2 molecular docking covid-19 pde4b piclamilast rolipram drug-likeness predictions |
| url | https://doi.org/10.1515/bmc-2022-0033 |
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