<i>In Silico</i> Investigation of Two Benzoxanthone-Flavonoids: ADMET Analysis and Xanthine Oxidase Binding
Natural products, particularly flavonoids, which possess medicinal properties such as anticancer, anti-inflammatory, and antioxidant effects, are known to inhibit the enzyme xanthine oxidase (XO), which plays a key role in purine metabolism and generates reactive oxygen species (ROS). Inhibiting XO...
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MDPI AG
2024-11-01
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| author | Abdeslem Bouzina Rachida Mansouri Yousra Ouafa Bouone Nour-Eddine Aouf |
| author_facet | Abdeslem Bouzina Rachida Mansouri Yousra Ouafa Bouone Nour-Eddine Aouf |
| author_sort | Abdeslem Bouzina |
| collection | DOAJ |
| description | Natural products, particularly flavonoids, which possess medicinal properties such as anticancer, anti-inflammatory, and antioxidant effects, are known to inhibit the enzyme xanthine oxidase (XO), which plays a key role in purine metabolism and generates reactive oxygen species (ROS). Inhibiting XO may help manage diseases associated with uric acid accumulation and ROS production. Molecular docking was performed to analyze the interactions of two benzoxanthone-flavonoid compounds, Artonin E and (+)-Artobiloxanthone, with the enzyme XO. These compounds demonstrated excellent stability within the site active of XO, with estimated docking scores of −9.64 and −7.99 kcal/mol, respectively, and formed significant interactions, similar to those observed in the quercetin–XO complex. Additionally, ADMET analyses suggest that these compounds have promising therapeutic potential. |
| format | Article |
| id | doaj-art-16fc3e21fb1c4b34bb35a85e4a4f3229 |
| institution | OA Journals |
| issn | 2673-4583 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry Proceedings |
| spelling | doaj-art-16fc3e21fb1c4b34bb35a85e4a4f32292025-08-20T02:24:19ZengMDPI AGChemistry Proceedings2673-45832024-11-0116111610.3390/ecsoc-28-20212<i>In Silico</i> Investigation of Two Benzoxanthone-Flavonoids: ADMET Analysis and Xanthine Oxidase BindingAbdeslem Bouzina0Rachida Mansouri1Yousra Ouafa Bouone2Nour-Eddine Aouf3Laboratory of Applied Organic Chemistry, Bioorganic Chemistry Group, Department of Chemistry, Sciences Faculty, Badji Mokhtar Annaba University, Box 12, Annaba 23000, AlgeriaEnvironmental Research Center (CRE), Alzon, Annaba 23000, AlgeriaLaboratory of Applied Organic Chemistry, Bioorganic Chemistry Group, Department of Chemistry, Sciences Faculty, Badji Mokhtar Annaba University, Box 12, Annaba 23000, AlgeriaLaboratory of Applied Organic Chemistry, Bioorganic Chemistry Group, Department of Chemistry, Sciences Faculty, Badji Mokhtar Annaba University, Box 12, Annaba 23000, AlgeriaNatural products, particularly flavonoids, which possess medicinal properties such as anticancer, anti-inflammatory, and antioxidant effects, are known to inhibit the enzyme xanthine oxidase (XO), which plays a key role in purine metabolism and generates reactive oxygen species (ROS). Inhibiting XO may help manage diseases associated with uric acid accumulation and ROS production. Molecular docking was performed to analyze the interactions of two benzoxanthone-flavonoid compounds, Artonin E and (+)-Artobiloxanthone, with the enzyme XO. These compounds demonstrated excellent stability within the site active of XO, with estimated docking scores of −9.64 and −7.99 kcal/mol, respectively, and formed significant interactions, similar to those observed in the quercetin–XO complex. Additionally, ADMET analyses suggest that these compounds have promising therapeutic potential.https://www.mdpi.com/2673-4583/16/1/116XO enzymebenzoxanthone-flavonoidsmolecular dockingADMET analysis |
| spellingShingle | Abdeslem Bouzina Rachida Mansouri Yousra Ouafa Bouone Nour-Eddine Aouf <i>In Silico</i> Investigation of Two Benzoxanthone-Flavonoids: ADMET Analysis and Xanthine Oxidase Binding Chemistry Proceedings XO enzyme benzoxanthone-flavonoids molecular docking ADMET analysis |
| title | <i>In Silico</i> Investigation of Two Benzoxanthone-Flavonoids: ADMET Analysis and Xanthine Oxidase Binding |
| title_full | <i>In Silico</i> Investigation of Two Benzoxanthone-Flavonoids: ADMET Analysis and Xanthine Oxidase Binding |
| title_fullStr | <i>In Silico</i> Investigation of Two Benzoxanthone-Flavonoids: ADMET Analysis and Xanthine Oxidase Binding |
| title_full_unstemmed | <i>In Silico</i> Investigation of Two Benzoxanthone-Flavonoids: ADMET Analysis and Xanthine Oxidase Binding |
| title_short | <i>In Silico</i> Investigation of Two Benzoxanthone-Flavonoids: ADMET Analysis and Xanthine Oxidase Binding |
| title_sort | i in silico i investigation of two benzoxanthone flavonoids admet analysis and xanthine oxidase binding |
| topic | XO enzyme benzoxanthone-flavonoids molecular docking ADMET analysis |
| url | https://www.mdpi.com/2673-4583/16/1/116 |
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