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    Benzothiazole Derived Ether Hybrids as Potent Anti-Thymidine Phosphorylase Agents: Synthesis, In Vitro, and Computational Investigations
    (Wiley-V C H Verlag Gmbh, 2025) Usman, Muhammad; Alam, Aftab; Zainab; Khan, Majid; Tuezuen, Burak; Ayaz, Muhammad; Alanazi, Mohammed M.
    This work is based on the synthesis of new ether derivatives bearing benzothiazole (BTA) scaffold through multistep reaction process. Initially, BTA was prepared by refluxing 4-hydroxybenzaldehyde with aminothiophenol having sodium metabisulfite in dimethylformamide (DMF); subsequently, the product was further refluxed with different substituted benzyl and alkyl bromides in acetone to get ether hybrids of BTA in good yields. Structurally, these compounds were confirmed by means of 1H, 13C-NMR, and mass spectrometry and evaluated for in vitro thymidine phosphorylase (TP) inhibitory activity. In the series, seven compounds attributed excellent inhibition against TP enzyme better than the standard. Similarly, three compounds showed good activity, whereas two compounds were found inactive. Moreover, all these compounds showed no toxicity to normal human fibroblast cell line (BJ cell line). In addition, Gaussian calculations were performed on the 6-31++g(d,p) basis set to examine the 13 synthesized compounds at the B3LYP, HF, and M062X levels. Additionally, molecular docking calculations were performed on TP enzyme proteins (PDB IDs: 4EAD, 2WK6, and 4LHM), and absorption, distribution, metabolism, excretion/toxicity (ADME/T) calculations were performed to investigate the effects and responses of these compounds in human metabolism.
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    Synthesis of novel thiazole derivatives containing 3-methylthiophene carbaldehyde as potent anti ?-glucosidase agents: In vitro evaluation, molecular docking, dynamics, MM-GBSA, and DFT studies
    (Elsevier, 2025) Ullah, Najeeb; Alam, Aftab; Zainab; Tuzun, Burak; Rehman, Najeeb Ur; Ayaz, Muhammad; Elhenawy, Ahmed A.
    Thiazole derivatives bearing thiophene carbaldehyde have been successfully prepared by refluxing 3-methylthiophene carbaldehyde with thiosemicarbazide in absolute ethanol followed by treating the obtained product with different phenacyl bromide to get thiazole products in better yields. These derivatives were confirmed using H-1-, C-13 NMR, and EI-MS spectrometry techniques and finally subjected for their alpha-glucosidase inhibitory potential. Two compounds in the series including 2 g (IC50 = 9.00 +/- 0.57 mu M) and 2b (IC50 = 13.50 +/- 0.20 mu M) were found as the most potent alpha-glucosidase inhibitors better than the standard acarbose. Furthermore, the remaining five compounds attributed significantly to less activity. The studied molecules were calculated on the 6-31++g(d,p) basis set at B3LYP, HF, M062X levels with the help of the Gaussian package program, and their chemical activities were compared. Following that, the molecules' interactions with different alpha-glucosidase proteins (PDB IDs: 1R47 and 1UAS) were investigated, and their activities were contrasted. The binding free energy of the molecule with the best docking score is computed using MM/GBSA techniques. The comparative molecular dynamics simulations of the 2g-1UAS and 2g-1R47 complexes highlight the intricate balance of forces that govern biomolecular interactions. The findings suggest that while the 2g-1UAS complex forms more stable interactions, as indicated by lower RMSD values, the 2g-1R47 complex maintains its structural integrity through strong hydrogen bonds. Overall, the equilibrium conformations achieved by both complexes suggest they are well-suited for their roles in physiological environments.