Molecular Docking and Interaction Analysis of Propolis Compounds Against SARS-CoV-2 Receptor
Herbal medicine is a conventional medicinal option for many people, particularly in developing countries, to cure diseases, including severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Propolis is one of the popular herbal medicine which has various health benefits, particularly a...
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| Format: | Article |
| Language: | English |
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University of Brawijaya
2022-05-01
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| Series: | Journal of Tropical Life Science |
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| Online Access: | https://jtrolis.ub.ac.id/index.php/jtrolis/article/view/1978/585 |
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| author | Mokhamad Fahmi Rizki Syaban Icha Farihah Deniyati Faratisha Khadijah Cahya Yunita Nabila Erina Erwan Dedy Budi Kurniawan Gumilar Fardhani Ami Putra |
| author_facet | Mokhamad Fahmi Rizki Syaban Icha Farihah Deniyati Faratisha Khadijah Cahya Yunita Nabila Erina Erwan Dedy Budi Kurniawan Gumilar Fardhani Ami Putra |
| author_sort | Mokhamad Fahmi Rizki Syaban |
| collection | DOAJ |
| description | Herbal medicine is a conventional medicinal option for many people, particularly in developing countries, to cure diseases, including severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Propolis is one of the popular herbal medicine which has various health benefits, particularly antiviral activity. In this molecular docking study, our investigation examined 25 kinds of Propolis to bind SARS-CoV-2 protein with the main targets of ACE-2 and MPro receptors. Propolis ligands were downloaded from PubChem, ACE-2, and MProreceptors from Protein Data Bank. Both ligands and targets were optimized by PyMOL. The pharmacokinetics and toxicity analysis was conducted using OSIRIS software. Moleculardocking was done using PyRx 0.9, and its binding interaction was visualized by Discovery Studio.There were two com-pounds with the strongest interactions with ACE-2 and MPro receptors: Kaemferoland Abietic acid. Pharmacokinetic analysis revealed that these drugs have good phar-macokinetic properties. However, the findings of toxicity tests indicated that Kaempferol has the potential to be mutagenic. Kaempferol and Abietic acid com-pounds bind to Mpro and ACE-2 receptors and could be used to treat SARS-CoV 2 infection. However, further study on the efficacy and toxicity of this compound is required before it may be administered to humans. |
| first_indexed | 2024-03-09T06:22:17Z |
| format | Article |
| id | doaj.art-e3f7cff305c849c2b75e6db85e0b5106 |
| institution | Directory Open Access Journal |
| issn | 2087-5517 |
| language | English |
| last_indexed | 2024-03-09T06:22:17Z |
| publishDate | 2022-05-01 |
| publisher | University of Brawijaya |
| record_format | Article |
| series | Journal of Tropical Life Science |
| spelling | doaj.art-e3f7cff305c849c2b75e6db85e0b51062023-12-03T11:35:15ZengUniversity of BrawijayaJournal of Tropical Life Science2087-55172022-05-01122219230http://dx.doi.org/10.11594/jtls.12.02.08Molecular Docking and Interaction Analysis of Propolis Compounds Against SARS-CoV-2 ReceptorMokhamad Fahmi Rizki Syaban0Icha Farihah Deniyati Faratisha1Khadijah Cahya Yunita2Nabila Erina Erwan3Dedy Budi Kurniawan4Gumilar Fardhani Ami Putra5Department of Biomedicine, Faculty of Medicine, Brawijaya University, Malang, 65111, East Java, IndonesiaDepartment of Biomedicine, Faculty of Medicine, Brawijaya University, Malang, 65111, East Java, IndonesiaDepartment of Biomedicine, Faculty of Medicine, Brawijaya University, Malang, 65111, East Java, IndonesiaDepartment of Biomedicine, Faculty of Medicine, Brawijaya University, Malang, 65111, East Java, IndonesiaDepartment of Biomedicine, Faculty of Medicine, Brawijaya University, Malang, 65111, East Java, IndonesiaDepartment of Biomedicine, Faculty of Medicine, Brawijaya University, Malang, 65111, East Java, IndonesiaHerbal medicine is a conventional medicinal option for many people, particularly in developing countries, to cure diseases, including severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Propolis is one of the popular herbal medicine which has various health benefits, particularly antiviral activity. In this molecular docking study, our investigation examined 25 kinds of Propolis to bind SARS-CoV-2 protein with the main targets of ACE-2 and MPro receptors. Propolis ligands were downloaded from PubChem, ACE-2, and MProreceptors from Protein Data Bank. Both ligands and targets were optimized by PyMOL. The pharmacokinetics and toxicity analysis was conducted using OSIRIS software. Moleculardocking was done using PyRx 0.9, and its binding interaction was visualized by Discovery Studio.There were two com-pounds with the strongest interactions with ACE-2 and MPro receptors: Kaemferoland Abietic acid. Pharmacokinetic analysis revealed that these drugs have good phar-macokinetic properties. However, the findings of toxicity tests indicated that Kaempferol has the potential to be mutagenic. Kaempferol and Abietic acid com-pounds bind to Mpro and ACE-2 receptors and could be used to treat SARS-CoV 2 infection. However, further study on the efficacy and toxicity of this compound is required before it may be administered to humans.https://jtrolis.ub.ac.id/index.php/jtrolis/article/view/1978/585ace-2 receptorcovid-19main proteasemolecular dockingpropolissars-cov-2 |
| spellingShingle | Mokhamad Fahmi Rizki Syaban Icha Farihah Deniyati Faratisha Khadijah Cahya Yunita Nabila Erina Erwan Dedy Budi Kurniawan Gumilar Fardhani Ami Putra Molecular Docking and Interaction Analysis of Propolis Compounds Against SARS-CoV-2 Receptor Journal of Tropical Life Science ace-2 receptor covid-19 main protease molecular docking propolis sars-cov-2 |
| title | Molecular Docking and Interaction Analysis of Propolis Compounds Against SARS-CoV-2 Receptor |
| title_full | Molecular Docking and Interaction Analysis of Propolis Compounds Against SARS-CoV-2 Receptor |
| title_fullStr | Molecular Docking and Interaction Analysis of Propolis Compounds Against SARS-CoV-2 Receptor |
| title_full_unstemmed | Molecular Docking and Interaction Analysis of Propolis Compounds Against SARS-CoV-2 Receptor |
| title_short | Molecular Docking and Interaction Analysis of Propolis Compounds Against SARS-CoV-2 Receptor |
| title_sort | molecular docking and interaction analysis of propolis compounds against sars cov 2 receptor |
| topic | ace-2 receptor covid-19 main protease molecular docking propolis sars-cov-2 |
| url | https://jtrolis.ub.ac.id/index.php/jtrolis/article/view/1978/585 |
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