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    Design, Synthesis of 3-(Aryl)-1-(2-p-tolylthiazol-4-yl)prop-2-en-1-ones as Alpha(α)-Amylase Inhibitors
    (Wiley-V C H Verlag Gmbh, 2024) Iqbal, Hafsa; Haroon, Muhammad; Akhtar, Tashfeen; Aktas, Aydin
    alpha-Amylase inhibition is vital in controlling diabetic complications. Herein, we have synthesized a hybrid scaffold based on thiazole-chalcone to access alpha-amylase inhbition. The proposed structures were verified with spectroscopic techniques (UV-Vis., FT-IR, H-1-, C-13-NMR, and elemental analysis). The synthesized compounds were evaluated for their alpha-amylase and antioxidant potential. In vitro hemolytic assay was performed to test biocompatibility of all compounds. Among tested compounds, 4 c (IC50=3.8 mu M), 4 g (IC50=14.5 mu M), and 4 f (IC50=17.1 mu M) were found excellent alpha-amylase inhibitors. However, none of the tested compounds exhibited significant antioxidant activity. All compounds showed less lysis than Triton X-100, but compounds 4 f and 4 h had the least lysis at all tested concentrations and were found to be safe for human erythrocytes. Molecular docking study was performed to evaluate the binding interactions of ligands with human pancreatic alpha-amylase (HPA). The binding score -8.09 to -8.507 kcal/mol revealed strong binding interactions in the ligand-protein complex. The docking results supplemented the observed alpha-amylase inhibition and hence augment the scaffold to serve as leads for the antidiabetic drug development.
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    Synthesis of Thiazole-Chalcone Hybrid Molecules: Antioxidant, Alpha(a)-Amylase Inhibition and Docking Studies
    (Wiley-V C H Verlag Gmbh, 2023) Iqbal, Hafsa; Akhtar, Tashfeen; Haroon, Muhammad; Aktas, Aydin; Tahir, Ehsaan; Ehsan, Muhammad
    The molecular hybrid approach is very significant to combat various drug-resistant disorders. A simple, convenient, and cost-effective synthesis of thiazole-based chalcones is accomplished, using a molecular hybrid approach, in two steps. The compound 1-(2-phenylthiazol-4-yl)ethanone (3) was used as the main intermediate for the synthesis of 3-(arylidene)-1-(2-phenylthiazol-4-yl)prop-2-en-1-ones (4a-f). Thin layer chromatography was used to testify the formation and purity of all synthesized compounds. Further structural confirmation of all compounds was achieved via different spectroscopic techniques (UV, FT-IR, H-1- and C-13-NMR) and elemental analysis. All synthesized compounds were tested for their a-amylase inhibition and antioxidant potential. The cytotoxic property of compounds was also tested with in vitro haemolytic assay. All tested compounds showed moderate to excellent a-amylase inhibition and antioxidant activity. All tested compounds are found safe to use due to their less toxicity when compared to the standard Triton X. The molecular docking simulation study of all synthesized compounds was also conducted to examine the best binding interactions with human pancreatic a-amylase (pdb: 4 W93) using AutodockVina. The molecular docking results authenticated the in vitro amylase inhibition results, i.e., 3-(3-Methoxyphenyl)-1-(2-phenylthiazol-4-yl)prop-2-en-1-one (4e) exhibited lowest IC50 value 54.09 +/- 0.11 mu M with a binding energy of -7.898 kcal/mol.