Synthesis, DFT, ADMET, and Docking studies of Novel Sulfonyl Piperidine Analogues containing 2,3-Dihydrobenzofuran-5-Carboxamide.
| Autor: | Reddy TS; Department of Chemistry, GITAM University Hyderabad Campus, Hyderabad, Telangana, 502329, India., Raja K; Department of Chemistry, Rajeev Gandhi Memorial College of Engineering and Technology (Autonomous), Andhra Pradesh State, Nandyal, 518501, India., Pitchika GK; Department of Zoology, Vikramshimapuri University, Kavali, Nellore Dist, Andhara Pradesh, India., Surendra Babu MS; Department of Chemistry, GITAM University Hyderabad Campus, Hyderabad, Telangana, 502329, India. |
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| Jazyk: | angličtina |
| Zdroj: | Current medicinal chemistry [Curr Med Chem] 2024 Oct 11. Date of Electronic Publication: 2024 Oct 11. |
| DOI: | 10.2174/0109298673329232241007101050 |
| Abstrakt: | Background: The development of effective anti-cancer medicines with low side effects is imperative as cancer continues to be a leading cause of death globally. By obstructing the survival and growth of cancer cells, small-molecule medications have made tremendous progress in the field of cancer research. Several bioactive heterocyclic compounds, including derivatives of piperidine and 2,3-dihydrobenzofuran, have shown great promise and are found in various anti-cancer medications. Cancer growth and metastasis are hindered by these small molecule inhibitors, which interfere with vital signals that drive cancer cell proliferation. Objective: This study focuses on the synthesis and evaluation of novel Sulfonyl Piperidine Analogues containing 2,3-Dihydrobenzofuran-5-Carboxamide as potential anti-- cancer agents. Methods: The synthesized compounds were characterized using spectroscopic techniques such as 1H NMR and ESI-MS. Protein-drug interaction studies, DFT analysis, and target prediction techniques were employed. The anti-cancer properties of the compounds were evaluated in vitro against MCF-7 cell lines. Compounds 5 and 7 were specifically investigated for their growth-inhibitory effects on MCF7 breast cancer cells. Results: Compounds5 and 7 demonstrated strong binding affinity towards both mutated BRCA1 (PDB ID: 1N5O) and BRCA2 (PDB ID:8BR9). Furthermore, they displayed notable efficacy against MCF-7 cell lines. Conclusion: Synthesized compounds displayed activity against MCF-7 cell lines, supporting findings from in-silico predictions. Further investigations are warranted to elucidate the mechanisms of action of these selected molecules against MCF-7 cell types. (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.) |
| Databáze: | MEDLINE |
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