التفاصيل البيبلوغرافية
| العنوان: |
Synthesis, α-Glucosidase Inhibition, Anticancer, DFT and Molecular Docking Investigations of Pyrazole Hydrazone Derivatives. |
| المؤلفون: |
Karrouchi, Khalid, Sert, Yusuf, Ansar, M'hammed, Radi, Smaail, El Bali, Brahim, Imad, Rehan, Alam, Anum, Irshad, Rimsha, Wajid, Sheeba, Altaf, Muhammad |
| المصدر: |
Polycyclic Aromatic Compounds; 2023, Vol. 43 Issue 6, p5021-5040, 20p |
| مصطلحات موضوعية: |
MOLECULAR docking, PYRAZOLE derivatives, ATOMIC hydrogen, CHEMICAL synthesis, LUNG cancer, HYDRAZONE derivatives |
| مستخلص: |
In this work, three N'-arylidene-5-phenyl-1H-pyrazole-3-carbohydrazide (3a-3c), derivatives have been synthesized and fully characterized by IR, 1H & 13C NMR and ESI-MS using experimental and theoretical methods. Theoretical calculations were carried out by DFT/B3LYP method using 6-311++G(d,p) basis set. For theoretical IR, 1H & 13C NMR (with GIAO method), MEP, HOMO-LUMO energies analyses of compounds 3a-3c were performed over the optimized structures. All newly synthesized compounds were screened for their cytotoxicity, proylenpeptidase and α-glucosidase inhibitory activities. Compounds 3c showed significant anticancer activity against lung cancer cell line (H460) with the IC50 value 0.15 ± 0.01 µM. The other compounds exhibited prolyl endopeptidase (PEP) activity. Compounds 3a and 3c have demonstrated a potent α-glucosidase inhibitory activity with the IC50 value 360.4 ± 0.7 µM and 370.3 ± 1.17 µM, respectively. Furthermore, in-silico based molecular docking study was performed between the title ligands and lung cancer cell line-H460 protein: 1M17. The best affinity bond was observed between compound 3c and the protein 1M17 with an energy of −8.6 (kcal/mol), an inhibition constant of 0.496769 μM and an active hydrogen bond to three. [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
Complementary Index |
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