Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors
Abstract Coronavirus disease 2019 (COVID-19) is a recent pandemic that caused serious global emergency. To identify new and effective therapeutics, we employed a drug repurposing approach. The poly (ADP ribose) polymerase inhibitors were used for this purpose and were repurposed against the main pro...
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| Materiálatiipa: | Artihkal |
| Giella: | English |
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Nature Portfolio
2023-06-01
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| Ráidu: | Scientific Reports |
| Liŋkkat: | https://doi.org/10.1038/s41598-023-36342-7 |
| _version_ | 1827910779053015040 |
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| author | Shailima Rampogu Tae Sung Jung Min Woo Ha Keun Woo Lee |
| author_facet | Shailima Rampogu Tae Sung Jung Min Woo Ha Keun Woo Lee |
| author_sort | Shailima Rampogu |
| collection | DOAJ |
| description | Abstract Coronavirus disease 2019 (COVID-19) is a recent pandemic that caused serious global emergency. To identify new and effective therapeutics, we employed a drug repurposing approach. The poly (ADP ribose) polymerase inhibitors were used for this purpose and were repurposed against the main protease (Mpro) target of severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2). The results from these studies were used to design compounds using the ‘Grow Scaffold’ modules available on Discovery Studio v2018. The three designed compounds, olaparib 1826 and olaparib 1885, and rucaparib 184 demonstrated better CDOCKER docking scores for Mpro than their parent compounds. Moreover, the compounds adhered to Lipinski’s rule of five and demonstrated a synthetic accessibility score of 3.55, 3.63, and 4.30 for olaparib 1826, olaparib 1885, and rucaparib 184, respectively. The short-range Coulombic and Lennard-Jones potentials also support the potential binding of the modified compounds to Mpro. Therefore, we propose these three compounds as novel SARS-CoV-2 inhibitors. |
| first_indexed | 2024-03-13T01:55:23Z |
| format | Article |
| id | doaj.art-55132ec325624c3f88b51a93e41bd3be |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-03-13T01:55:23Z |
| publishDate | 2023-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-55132ec325624c3f88b51a93e41bd3be2023-07-02T11:15:41ZengNature PortfolioScientific Reports2045-23222023-06-0113111410.1038/s41598-023-36342-7Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitorsShailima Rampogu0Tae Sung Jung1Min Woo Ha2Keun Woo Lee3Department of Bio and Medical Big Data (BK4 Program), Division of Life Sciences, Research Institute of Natural Science (RINS), Gyeongsang National University (GNU)Laboratory of Aquatic Animal Diseases, College of Veterinary Medicine, Research Institute of Natural Science, Gyeongsang National UniversityInterdisciplinary Graduate Program in Advanced Convergence Technology and Science, Jeju National UniversityDepartment of Bio and Medical Big Data (BK4 Program), Division of Life Sciences, Research Institute of Natural Science (RINS), Gyeongsang National University (GNU)Abstract Coronavirus disease 2019 (COVID-19) is a recent pandemic that caused serious global emergency. To identify new and effective therapeutics, we employed a drug repurposing approach. The poly (ADP ribose) polymerase inhibitors were used for this purpose and were repurposed against the main protease (Mpro) target of severe acute respiratory syndrome Coronavirus 2 (SARS-CoV-2). The results from these studies were used to design compounds using the ‘Grow Scaffold’ modules available on Discovery Studio v2018. The three designed compounds, olaparib 1826 and olaparib 1885, and rucaparib 184 demonstrated better CDOCKER docking scores for Mpro than their parent compounds. Moreover, the compounds adhered to Lipinski’s rule of five and demonstrated a synthetic accessibility score of 3.55, 3.63, and 4.30 for olaparib 1826, olaparib 1885, and rucaparib 184, respectively. The short-range Coulombic and Lennard-Jones potentials also support the potential binding of the modified compounds to Mpro. Therefore, we propose these three compounds as novel SARS-CoV-2 inhibitors.https://doi.org/10.1038/s41598-023-36342-7 |
| spellingShingle | Shailima Rampogu Tae Sung Jung Min Woo Ha Keun Woo Lee Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors Scientific Reports |
| title | Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors |
| title_full | Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors |
| title_fullStr | Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors |
| title_full_unstemmed | Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors |
| title_short | Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors |
| title_sort | repurposing and computational design of parp inhibitors as sars cov 2 inhibitors |
| url | https://doi.org/10.1038/s41598-023-36342-7 |
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