Density Functional Theory Studies and Molecular Docking on Xanthohumol, 8-Prenylnaringenin and Their Symmetric Substitute Diethanolamine Derivatives as Inhibitors for Colon Cancer-Related Proteins
| العنوان: | Density Functional Theory Studies and Molecular Docking on Xanthohumol, 8-Prenylnaringenin and Their Symmetric Substitute Diethanolamine Derivatives as Inhibitors for Colon Cancer-Related Proteins |
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| المؤلفون: | Kyriaki S. Pafiti, Christos Petrou, Yiannis Sarigiannis, Manos C. Vlasiou |
| المصدر: | Symmetry, Vol 13, Iss 948, p 948 (2021) Symmetry Volume 13 Issue 6 |
| بيانات النشر: | MDPI AG, 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Diethanolamine, Physics and Astronomy (miscellaneous), Colorectal cancer, Stereochemistry, General Mathematics, DFT, Metastasis, 03 medical and health sciences, chemistry.chemical_compound, 0302 clinical medicine, Prenylation, Computer Science (miscellaneous), medicine, QA1-939, 8-Prenylnaringenin, 030304 developmental biology, 0303 health sciences, molecular docking, medicine.disease, Ligand (biochemistry), xanthohumol, ADMET, chemistry, colon cancer, Chemistry (miscellaneous), 030220 oncology & carcinogenesis, Xanthohumol, Organic synthesis, Mathematics |
| الوصف: | Diethanolamine is a tridentate symmetric ligand that is used for organic synthesis to increase metal chelation or alter the molecular polarities. Prenylated flavonoids are well known for their anticancer properties even in colon cancer. Colorectal cancer is a major threat to society causing death through metastasis to several patients with stage IV. Here, we provided altered structures of xanthohumol and 8-prenylanaringenin of the symmetric ligand diethanolamine, based on theoretical studies that are showing better binding affinities to several colon cancer-related proteins. Using molecular docking and dynamics, alongside density function theory and ADMET studies we are representing these two new derivatives of prenylated flavonoids having promising results against this disease. |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 2073-8994 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79b9b1b0dbf4bf39a472dbd1f51bea60 https://www.mdpi.com/2073-8994/13/6/948 |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....79b9b1b0dbf4bf39a472dbd1f51bea60 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 20738994 |
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