Academic Journal
Molecular docking study of fatty acids from Pliek U Oil in the inhibition of SARS-CoV-2 protein and enzymes
| العنوان: | Molecular docking study of fatty acids from Pliek U Oil in the inhibition of SARS-CoV-2 protein and enzymes |
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| المؤلفون: | Khairan, K, Idroes, R, Tumilaar, S G, Tallei, T E, Idroes, G M, Rahmadhany, F, Futri, M U, Dinura, N M, Mauliza, S, Diana, M, Maisarah, C P, Maulana, A, Noviandy, T R, Suhendra, R, Muslem, Earlia, N |
| المصدر: | IOP Conference Series: Materials Science and Engineering ; volume 1087, issue 1, page 012058 ; ISSN 1757-8981 1757-899X |
| بيانات النشر: | IOP Publishing |
| سنة النشر: | 2021 |
| الوصف: | This study aimed to analyze the fatty acid inPliek U oil andevaluate its inhibitor potential based on the interaction to several proteins and enzymes in SARS-CoV-2 using the in silico approach. Pliek U oil containing capric acid, caprylic acid, lauric acid, linoleic acid, myristic acid, oleic acid, and palmitic acids, with oleic acid as a dominant substance. Molecular docking analysis showed that linoleic acid has the best interaction to the receptors with the lowest binding affinity to 3CLpro (6LU7), Spike protein (6VXX), PLpro (6WX4), RdRp (6M71), E protein (5X29), and Spike Ectodomain Structure (6VYB) of -4.9, -5.8, -4.7, -4.3, -5.3 and -5.5 kcal/mol, respectively. The finding suggests that the binding of linoleic acid to the SARS-CoV-2 protein and enzyme may cause impairment of viral attachments to host cells, thus reducing infectivity in COVID-19 patients. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | unknown |
| DOI: | 10.1088/1757-899x/1087/1/012058 |
| DOI: | 10.1088/1757-899X/1087/1/012058 |
| DOI: | 10.1088/1757-899X/1087/1/012058/pdf |
| الاتاحة: | http://dx.doi.org/10.1088/1757-899x/1087/1/012058 https://iopscience.iop.org/article/10.1088/1757-899X/1087/1/012058 https://iopscience.iop.org/article/10.1088/1757-899X/1087/1/012058/pdf |
| Rights: | http://creativecommons.org/licenses/by/3.0/ ; https://iopscience.iop.org/info/page/text-and-data-mining |
| رقم الانضمام: | edsbas.7B5F2269 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1088/1757-899x/1087/1/012058 |
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