Bibliographic Details
| Title: |
Design, Synthesis, and Evaluation of EA-Sulfonamides and Indazole-Sulfonamides as Promising Anticancer Agents: Molecular Docking, ADME Prediction, and Molecular Dynamics Simulations |
| Authors: |
Nassima Saghdani, Nabil El Brahmi, Abdelmoula El Abbouchi, Rachid Haloui, Souad Elkhattabi, Gérald Guillaumet, Saïd El Kazzouli |
| Source: |
Chemistry, Vol 6, Iss 6, Pp 1396-1414 (2024) |
| Publisher Information: |
MDPI AG, 2024. |
| Publication Year: |
2024 |
| Collection: |
LCC:Chemistry |
| Subject Terms: |
cancer, ethacrynic acid, indazole, sulfonamide, docking study, molecular dynamics simulation, Chemistry, QD1-999 |
| More Details: |
New EA-sulfonamides and indazole-sulfonamides were synthesized, characterized, and evaluated for their anticancer activities. The target compound structures were elucidated using various spectroscopic techniques such as NMR-{1H and 13C}, infrared spectroscopy, and high-resolution mass spectrometry. The anticancer activities of the novel compounds were evaluated against four human cancer cell lines, namely A-549, MCF-7, Hs-683, and SK-MEL-28 as well as the normal cell line HaCaT, using 5-fluorouracil and etoposide as reference drugs. Among the tested compounds, 9, 10, and 13 exhibited potent anticancer activities which are better than or similar to the reference compounds 5-fluorouracil and etoposide, against the A-549, MCF-7, and Hs-683 cancer cell lines, with IC50 values ranging from 0.1 to 1 μM. Molecular docking studies of compounds 9, 10, and 13 showed a strong binding with selected protein kinase targets, which are linked to the tested cancer types. Furthermore, the analysis of the molecular dynamics simulation results demonstrated that compound 9 exhibits significant stability when bound to both JAK3 and ROCK1 kinases. This new compound has the potential to be developed as a novel therapeutic agent against various cancers. |
| Document Type: |
article |
| File Description: |
electronic resource |
| Language: |
English |
| ISSN: |
2624-8549 |
| Relation: |
https://www.mdpi.com/2624-8549/6/6/83; https://doaj.org/toc/2624-8549 |
| DOI: |
10.3390/chemistry6060083 |
| Access URL: |
https://doaj.org/article/06da87bcd833408b9438c31290d62b26 |
| Accession Number: |
edsdoj.06da87bcd833408b9438c31290d62b26 |
| Database: |
Directory of Open Access Journals |
