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| Main Authors: | , , , , , , , , , , , , |
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| Format: | Artículo científico |
| Language: | en |
| Published: |
Bioorganic chemistry
2026
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| Subjects: | |
| Online Access: | https://pubmed.ncbi.nlm.nih.gov/41421077/ |
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| _version_ | 1868266108344074242 |
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| author | Abdulrasool, Amjed Faisel, Aymen G Ibrahim, Ruaa Q Alsalim, Tahseen A Al-Duhaidahawi, Dunya Majed, Ahmed A Gad, Nehad H Alfaifih, Mohammad Y Shatii, Ali A Elbehairii, Serag Eldin I Hussein, Ahmed M Alioglu, Fatih Aufy, Mohammed |
| author_facet | Abdulrasool, Amjed Faisel, Aymen G Ibrahim, Ruaa Q Alsalim, Tahseen A Al-Duhaidahawi, Dunya Majed, Ahmed A Gad, Nehad H Alfaifih, Mohammad Y Shatii, Ali A Elbehairii, Serag Eldin I Hussein, Ahmed M Alioglu, Fatih Aufy, Mohammed Abdulrasool, Amjed Faisel, Aymen G Ibrahim, Ruaa Q Alsalim, Tahseen A Al-Duhaidahawi, Dunya Majed, Ahmed A Gad, Nehad H Alfaifih, Mohammad Y Shatii, Ali A Elbehairii, Serag Eldin I Hussein, Ahmed M Alioglu, Fatih Aufy, Mohammed |
| collection | PubMed - marine biology |
| contents | Cytotoxicity, apoptosis, molecular docking, and molecular dynamics study of novel compounds of Sulfamide derivatives coupled with DHP scaffolds as potent inhibitors of the MCF-7, A549, SKOV-3, and EA. yh926 carcinoma cells. Abdulrasool, Amjed Faisel, Aymen G Ibrahim, Ruaa Q Alsalim, Tahseen A Al-Duhaidahawi, Dunya Majed, Ahmed A Gad, Nehad H Alfaifih, Mohammad Y Shatii, Ali A Elbehairii, Serag Eldin I Hussein, Ahmed M Alioglu, Fatih Aufy, Mohammed Humans Antineoplastic Agents Molecular Docking Simulation Apoptosis Structure-Activity Relationship Drug Screening Assays, Antitumor Molecular Structure Molecular Dynamics Simulation Cell Proliferation Dose-Response Relationship, Drug Sulfonamides Autophagy Cell Line, Tumor Dihydropyridines A novel series of dihydropyridine-sulfonyl derivatives (AG-CHO and analogues A1-A7) were synthesized and structurally characterized. Molecular docking demonstrated favorable binding of these compounds to autophagy-associated and cancer-related targets, while molecular dynamics simulations confirmed A5 as the most stable ligand protein interactions. Functional assays in SKOV-3, MCF-7, A549, and EA.hy.926 cells using acridine orange staining and flow cytometry revealed significant autophagy induction. Among all tested compounds AG-CHO emerged as the most potent inducer of autophagy. Notably, derivatives such as A6 and A7 showed selective potency in endothelial cells, whereas A1, A5, and A7 were effective in A549 cells, indicating cell-specific activity. Collectively, this integrated computational and experimental study identifies A5 as the lead compound and highlights dihydropyridine-sulfonyl scaffolds as promising autophagy modulators and potential anticancer candidates for further preclinical development. |
| format | Artículo científico |
| id | pubmed_41421077 |
| institution | PubMed |
| language | en |
| publishDate | 2026 |
| publisher | Bioorganic chemistry |
| record_format | pubmed |
| spellingShingle | Cytotoxicity, apoptosis, molecular docking, and molecular dynamics study of novel compounds of Sulfamide derivatives coupled with DHP scaffolds as potent inhibitors of the MCF-7, A549, SKOV-3, and EA. yh926 carcinoma cells. Abdulrasool, Amjed Faisel, Aymen G Ibrahim, Ruaa Q Alsalim, Tahseen A Al-Duhaidahawi, Dunya Majed, Ahmed A Gad, Nehad H Alfaifih, Mohammad Y Shatii, Ali A Elbehairii, Serag Eldin I Hussein, Ahmed M Alioglu, Fatih Aufy, Mohammed Humans Antineoplastic Agents Molecular Docking Simulation Apoptosis Structure-Activity Relationship Drug Screening Assays, Antitumor Molecular Structure Molecular Dynamics Simulation Cell Proliferation Dose-Response Relationship, Drug Sulfonamides Autophagy Cell Line, Tumor Dihydropyridines Cytotoxicity, apoptosis, molecular docking, and molecular dynamics study of novel compounds of Sulfamide derivatives coupled with DHP scaffolds as potent inhibitors of the MCF-7, A549, SKOV-3, and EA. yh926 carcinoma cells. Abdulrasool, Amjed Faisel, Aymen G Ibrahim, Ruaa Q Alsalim, Tahseen A Al-Duhaidahawi, Dunya Majed, Ahmed A Gad, Nehad H Alfaifih, Mohammad Y Shatii, Ali A Elbehairii, Serag Eldin I Hussein, Ahmed M Alioglu, Fatih Aufy, Mohammed Humans Antineoplastic Agents Molecular Docking Simulation Apoptosis Structure-Activity Relationship Drug Screening Assays, Antitumor Molecular Structure Molecular Dynamics Simulation Cell Proliferation Dose-Response Relationship, Drug Sulfonamides Autophagy Cell Line, Tumor Dihydropyridines A novel series of dihydropyridine-sulfonyl derivatives (AG-CHO and analogues A1-A7) were synthesized and structurally characterized. Molecular docking demonstrated favorable binding of these compounds to autophagy-associated and cancer-related targets, while molecular dynamics simulations confirmed A5 as the most stable ligand protein interactions. Functional assays in SKOV-3, MCF-7, A549, and EA.hy.926 cells using acridine orange staining and flow cytometry revealed significant autophagy induction. Among all tested compounds AG-CHO emerged as the most potent inducer of autophagy. Notably, derivatives such as A6 and A7 showed selective potency in endothelial cells, whereas A1, A5, and A7 were effective in A549 cells, indicating cell-specific activity. Collectively, this integrated computational and experimental study identifies A5 as the lead compound and highlights dihydropyridine-sulfonyl scaffolds as promising autophagy modulators and potential anticancer candidates for further preclinical development. |
| title | Cytotoxicity, apoptosis, molecular docking, and molecular dynamics study of novel compounds of Sulfamide derivatives coupled with DHP scaffolds as potent inhibitors of the MCF-7, A549, SKOV-3, and EA. yh926 carcinoma cells. |
| topic | Humans Antineoplastic Agents Molecular Docking Simulation Apoptosis Structure-Activity Relationship Drug Screening Assays, Antitumor Molecular Structure Molecular Dynamics Simulation Cell Proliferation Dose-Response Relationship, Drug Sulfonamides Autophagy Cell Line, Tumor Dihydropyridines |
| url | https://pubmed.ncbi.nlm.nih.gov/41421077/ |