Computational Investigations of Arylnaphthalene Lignan Lactones as Anticancer Agents
Cancer is a significant global health challenge, comprising over 200 distinct types that severely impact life expectancy and account for high mortality rates in the 21st century. This complexity underscores the urgent need for ongoing research, preventive strategies, and improved treatment options....
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MDPI AG
2024-11-01
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| author | Rachida Mansouri Abdeslem Bouzina Yousra Ouafa Bouone |
| author_facet | Rachida Mansouri Abdeslem Bouzina Yousra Ouafa Bouone |
| author_sort | Rachida Mansouri |
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| description | Cancer is a significant global health challenge, comprising over 200 distinct types that severely impact life expectancy and account for high mortality rates in the 21st century. This complexity underscores the urgent need for ongoing research, preventive strategies, and improved treatment options. In the quest for new anticancer drug candidates, arylnaphthalene lignan lactones—natural compounds found in plants like <i>Phyllanthus</i> and <i>Cleistanthus</i>—have gained attention due to their antioxidant, anti-inflammatory, and anticancer properties. An in silico study was conducted to evaluate their potential against colon cancer by targeting epidermal growth factor receptor (EGFR), a key tyrosine kinase. Docking simulations revealed that these compounds exhibited excellent stability within the active site of EGFR, with docking scores of −8.02 and −7.96 kcal/mol. Further, the derivatives demonstrated significant interactions, including hydrogen bonds with Met 769 and hydrophobic contacts within the EGFR cavity, akin to those formed by the known inhibitor 4-anilinoquinazoline. An ADMET analysis was also performed to evaluate their pharmacokinetic properties and toxicity, further supporting their potential as promising anticancer agents. |
| format | Article |
| id | doaj-art-c0eeeff9e3e34d63b8a8f13e0d800a51 |
| institution | Kabale University |
| issn | 2673-4583 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | MDPI AG |
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| series | Chemistry Proceedings |
| spelling | doaj-art-c0eeeff9e3e34d63b8a8f13e0d800a512025-08-20T03:27:13ZengMDPI AGChemistry Proceedings2673-45832024-11-011615410.3390/ecsoc-28-20218Computational Investigations of Arylnaphthalene Lignan Lactones as Anticancer AgentsRachida Mansouri0Abdeslem Bouzina1Yousra Ouafa Bouone2Environmental Research Center (CRE), Annaba 23000, AlgeriaLaboratory of Applied Organic Chemistry, Bioorganic Chemistry Group, Sciences Faculty, Chemistry Department, Badji Mokhtar-Annaba University, Box 12, Annaba 23000, AlgeriaLaboratory of Applied Organic Chemistry, Bioorganic Chemistry Group, Sciences Faculty, Chemistry Department, Badji Mokhtar-Annaba University, Box 12, Annaba 23000, AlgeriaCancer is a significant global health challenge, comprising over 200 distinct types that severely impact life expectancy and account for high mortality rates in the 21st century. This complexity underscores the urgent need for ongoing research, preventive strategies, and improved treatment options. In the quest for new anticancer drug candidates, arylnaphthalene lignan lactones—natural compounds found in plants like <i>Phyllanthus</i> and <i>Cleistanthus</i>—have gained attention due to their antioxidant, anti-inflammatory, and anticancer properties. An in silico study was conducted to evaluate their potential against colon cancer by targeting epidermal growth factor receptor (EGFR), a key tyrosine kinase. Docking simulations revealed that these compounds exhibited excellent stability within the active site of EGFR, with docking scores of −8.02 and −7.96 kcal/mol. Further, the derivatives demonstrated significant interactions, including hydrogen bonds with Met 769 and hydrophobic contacts within the EGFR cavity, akin to those formed by the known inhibitor 4-anilinoquinazoline. An ADMET analysis was also performed to evaluate their pharmacokinetic properties and toxicity, further supporting their potential as promising anticancer agents.https://www.mdpi.com/2673-4583/16/1/54arylnaphthalene lignan lactonescolon cancermolecular dockingtyrosine kinase |
| spellingShingle | Rachida Mansouri Abdeslem Bouzina Yousra Ouafa Bouone Computational Investigations of Arylnaphthalene Lignan Lactones as Anticancer Agents Chemistry Proceedings arylnaphthalene lignan lactones colon cancer molecular docking tyrosine kinase |
| title | Computational Investigations of Arylnaphthalene Lignan Lactones as Anticancer Agents |
| title_full | Computational Investigations of Arylnaphthalene Lignan Lactones as Anticancer Agents |
| title_fullStr | Computational Investigations of Arylnaphthalene Lignan Lactones as Anticancer Agents |
| title_full_unstemmed | Computational Investigations of Arylnaphthalene Lignan Lactones as Anticancer Agents |
| title_short | Computational Investigations of Arylnaphthalene Lignan Lactones as Anticancer Agents |
| title_sort | computational investigations of arylnaphthalene lignan lactones as anticancer agents |
| topic | arylnaphthalene lignan lactones colon cancer molecular docking tyrosine kinase |
| url | https://www.mdpi.com/2673-4583/16/1/54 |
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