Laboratory of Applied Chemistry and Environment (LCAE), Department of Chemistry, Faculty of Sciences, University Mohammed I, Oujda 60000, Morocco.
Department of Medical Microbiology, Faculty of Medicine, Giresun University, Giresun 28100, Turkey.
Molecules. 2023 Jan 9;28(2):678. doi: 10.3390/molecules28020678.
In this work, a novel series of pyridazinone derivatives (-) were synthesized and characterized by NMR (H and C), FT-IR spectroscopies, and ESI-MS methods. All synthesized compounds were screened for their antibacterial activities against (Methicillin-resistant), , , , and . Among the series, compounds and were found to be active against (MRSA), , and with the lowest MIC value range of 3.74-8.92 µM. Afterwards, DFT calculations of B3LYP/6-31++G(d,p) level were carried out to investigate geometry structures, frontier molecular orbital, molecular electrostatic potential maps, and gap energies of the synthesized compounds. In addition, the activities of these compounds against various bacterial proteins were compared with molecular-docking calculations. Finally, ADMET studies were performed to investigate the possibility of using of the target compounds as drugs.
在这项工作中，我们合成了一系列新型的哒嗪酮衍生物，并通过 NMR（H 和 C）、FT-IR 光谱和 ESI-MS 方法对其进行了表征。所有合成的化合物均进行了抗菌活性筛选，以评估其对 （耐甲氧西林金黄色葡萄球菌）、 、 、 和 的抑制作用。在该系列中，化合物 和 对 （MRSA）、 和 具有活性，最低 MIC 值范围为 3.74-8.92 µM。随后，我们进行了基于密度泛函理论（DFT）的 B3LYP/6-31++G(d,p)水平的计算，以研究合成化合物的几何结构、前沿分子轨道、分子静电势图和能隙。此外，我们还通过分子对接计算比较了这些化合物对各种细菌蛋白的活性。最后，我们进行了 ADMET 研究，以评估目标化合物作为药物的可能性。
