A new Schiff base structure, 4,5-difluoro-2-((-tolylimino)methyl)phenol was synthesized and characterized. The DFT studies were performed at the B3LYP level with the 6–311 ++ G (d, p) basis set. Medicinal chemistry, ADMET, and toxicity properties of the synthesized compound were studied. Biological targets for potential activity were determined. X-ray analysis revealed that the synthesized compound has a monoclinic lattice, space group P21/n and a volume of 1177.3 Å and its unit cell consists of four molecules. DFT studies revealed a relatively stable structure, open positions for the molecular interactions, and a crystalline lattice stabilized by hydrogen bonds. Medicinal chemistry studies predicted good physicochemical properties, medicinal properties and ADME descriptors, but undesirable toxicity endpoints for this compound. The compound's most potent target was nicotinamide adenine dinucleotide phosphate (NADPH) oxidase, which is a therapeutic target for Alzheimer's disease.

中文翻译：

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4,5-二氟-2-((间甲苯基亚氨基)甲基)苯酚：通过计算机模拟药物方法和 DFT 研究合成席夫碱的研究

合成并表征了一种新的希夫碱结构4,5-二氟-2-((-甲苯基亚氨基)甲基)苯酚。 DFT 研究是在 B3LYP 水平上使用 6-311 ++ G (d, p) 基础集进行的。研究了合成化合物的药物化学、ADMET 和毒性特性。确定了潜在活性的生物目标。 X射线分析表明，合成的化合物具有单斜晶格，空间群P21/n，体积为1177.3 Å，晶胞由四个分子组成。 DFT 研究揭示了相对稳定的结构、分子相互作用的开放位置以及由氢键稳定的晶格。药物化学研究预测该化合物具有良好的理化特性、药用特性和 ADME 描述符，但具有不良的毒性终点。该化合物最有效的靶点是烟酰胺腺嘌呤二核苷酸磷酸（NADPH）氧化酶，它是阿尔茨海默病的治疗靶点。