MOLECULAR DOCKING OF CROCUS SATIVUS PHYTOCHEMICALS AGAINST INDUCIBLE NITRIC OXIDE SYNTHASE AND PHOSPHODIESTERASE-9 IN HEART FAILURE PRESERVED EJECTION FRACTION
Highlights 1. Heart failure preserved ejection fraction increases the mortality rate every year. 2. Definitive therapy for HFpEF is not well identified. 3. Crocus sativus phytochemical has anti-inflammatory and cardioprotective effects due to iNOS and PDE-9 inhibition. Abstract Background: Heart f...
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| Format: | Article |
| Language: | English |
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Faculty of Medicine, Universitas Airlangga
2023-01-01
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| Series: | Majalah Biomorfologi |
| Subjects: | |
| Online Access: | https://e-journal.unair.ac.id/MBIO/article/view/32597 |
| _version_ | 1797508431781822464 |
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| author | Syafira Yasmine Neissya Nastiti Firmanto Annisa Maya Sabrina Siti Khaerunnisa |
| author_facet | Syafira Yasmine Neissya Nastiti Firmanto Annisa Maya Sabrina Siti Khaerunnisa |
| author_sort | Syafira Yasmine |
| collection | DOAJ |
| description | Highlights
1. Heart failure preserved ejection fraction increases the mortality rate every year.
2. Definitive therapy for HFpEF is not well identified.
3. Crocus sativus phytochemical has anti-inflammatory and cardioprotective effects due to iNOS and PDE-9 inhibition.
Abstract
Background: Heart failure preserved ejection fraction (HFpEF) is a complex disease associated with metabolic disease as a risk factor. A previous study found an association between iNOS and PDE-9 with inflammation and myocardial fibrosis in HFpEF. Objective: This study aimed to identify the potential phytochemicals of Crocus sativus (Saffron) that can inhibit protein iNOS and PDE-9 based on a molecular docking study. Material and Method: A total of fifty phytochemicals were obtained from Dr. Duke’s Phytochemical Database and IJAH IPB. Those phytochemicals were screened by using the PyRx application and followed with Lipinski’s Rule of Five screening by using SWISS Adme. Ten phytochemicals with lowest binding energy for each protein were docked and visually analyzed using Autodock 4.2 and BIOVIA Discovery Studio Visualizer 2016. Results: The best binding energy between protein-phytochemicals were -9.17 kcal/mol and -8.55 kcal/mol for iNOS and -9.17 kcal,/mol and -9.08 kcal/mol for PDE-9. Conclusion: Delphinidine and malvidin are the recommended inhibitors against iNOS and PDE-9 and must be investigated in further research. |
| first_indexed | 2024-03-10T05:01:59Z |
| format | Article |
| id | doaj.art-4311cb6c2bf84bb2b2ee8de8521593a8 |
| institution | Directory Open Access Journal |
| issn | 0215-8833 2716-0920 |
| language | English |
| last_indexed | 2024-03-10T05:01:59Z |
| publishDate | 2023-01-01 |
| publisher | Faculty of Medicine, Universitas Airlangga |
| record_format | Article |
| series | Majalah Biomorfologi |
| spelling | doaj.art-4311cb6c2bf84bb2b2ee8de8521593a82023-11-23T01:39:40ZengFaculty of Medicine, Universitas AirlanggaMajalah Biomorfologi0215-88332716-09202023-01-01331202910.20473/mbiom.v33i1.2023.20-2926728MOLECULAR DOCKING OF CROCUS SATIVUS PHYTOCHEMICALS AGAINST INDUCIBLE NITRIC OXIDE SYNTHASE AND PHOSPHODIESTERASE-9 IN HEART FAILURE PRESERVED EJECTION FRACTIONSyafira Yasmine0https://orcid.org/0000-0002-9102-8206Neissya Nastiti Firmanto1https://orcid.org/0000-0002-4958-9069Annisa Maya Sabrina2https://orcid.org/0000-0001-5601-3431Siti Khaerunnisa3https://orcid.org/0000-0002-6358-8265Faculty of Medicine, Universitas Airlangga, Surabaya, Indonesia.Faculty of Medicine, Universitas Airlangga, Surabaya, Indonesia.Faculty of Medicine, Universitas Airlangga, Surabaya, Indonesia.Faculty of Medicine, Universitas Airlangga, Surabaya, Indonesia.Highlights 1. Heart failure preserved ejection fraction increases the mortality rate every year. 2. Definitive therapy for HFpEF is not well identified. 3. Crocus sativus phytochemical has anti-inflammatory and cardioprotective effects due to iNOS and PDE-9 inhibition. Abstract Background: Heart failure preserved ejection fraction (HFpEF) is a complex disease associated with metabolic disease as a risk factor. A previous study found an association between iNOS and PDE-9 with inflammation and myocardial fibrosis in HFpEF. Objective: This study aimed to identify the potential phytochemicals of Crocus sativus (Saffron) that can inhibit protein iNOS and PDE-9 based on a molecular docking study. Material and Method: A total of fifty phytochemicals were obtained from Dr. Duke’s Phytochemical Database and IJAH IPB. Those phytochemicals were screened by using the PyRx application and followed with Lipinski’s Rule of Five screening by using SWISS Adme. Ten phytochemicals with lowest binding energy for each protein were docked and visually analyzed using Autodock 4.2 and BIOVIA Discovery Studio Visualizer 2016. Results: The best binding energy between protein-phytochemicals were -9.17 kcal/mol and -8.55 kcal/mol for iNOS and -9.17 kcal,/mol and -9.08 kcal/mol for PDE-9. Conclusion: Delphinidine and malvidin are the recommended inhibitors against iNOS and PDE-9 and must be investigated in further research.https://e-journal.unair.ac.id/MBIO/article/view/32597crocus sativusheart failure preserved ejection fractionmolecular dockinginospde-9 |
| spellingShingle | Syafira Yasmine Neissya Nastiti Firmanto Annisa Maya Sabrina Siti Khaerunnisa MOLECULAR DOCKING OF CROCUS SATIVUS PHYTOCHEMICALS AGAINST INDUCIBLE NITRIC OXIDE SYNTHASE AND PHOSPHODIESTERASE-9 IN HEART FAILURE PRESERVED EJECTION FRACTION Majalah Biomorfologi crocus sativus heart failure preserved ejection fraction molecular docking inos pde-9 |
| title | MOLECULAR DOCKING OF CROCUS SATIVUS PHYTOCHEMICALS AGAINST INDUCIBLE NITRIC OXIDE SYNTHASE AND PHOSPHODIESTERASE-9 IN HEART FAILURE PRESERVED EJECTION FRACTION |
| title_full | MOLECULAR DOCKING OF CROCUS SATIVUS PHYTOCHEMICALS AGAINST INDUCIBLE NITRIC OXIDE SYNTHASE AND PHOSPHODIESTERASE-9 IN HEART FAILURE PRESERVED EJECTION FRACTION |
| title_fullStr | MOLECULAR DOCKING OF CROCUS SATIVUS PHYTOCHEMICALS AGAINST INDUCIBLE NITRIC OXIDE SYNTHASE AND PHOSPHODIESTERASE-9 IN HEART FAILURE PRESERVED EJECTION FRACTION |
| title_full_unstemmed | MOLECULAR DOCKING OF CROCUS SATIVUS PHYTOCHEMICALS AGAINST INDUCIBLE NITRIC OXIDE SYNTHASE AND PHOSPHODIESTERASE-9 IN HEART FAILURE PRESERVED EJECTION FRACTION |
| title_short | MOLECULAR DOCKING OF CROCUS SATIVUS PHYTOCHEMICALS AGAINST INDUCIBLE NITRIC OXIDE SYNTHASE AND PHOSPHODIESTERASE-9 IN HEART FAILURE PRESERVED EJECTION FRACTION |
| title_sort | molecular docking of crocus sativus phytochemicals against inducible nitric oxide synthase and phosphodiesterase 9 in heart failure preserved ejection fraction |
| topic | crocus sativus heart failure preserved ejection fraction molecular docking inos pde-9 |
| url | https://e-journal.unair.ac.id/MBIO/article/view/32597 |
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