This study was designed to synthesize hybrid molecules starting from 2,6‐diisopropyl aniline (1), which is similar to Propofol (2,6‐diisopropyl phenol), by increasing its biological activity with other heterocycles and to determine the anesthetic activity of the obtained compounds. For this purpose, commercially available 2,6‐diisopropylaniline (1) was used as a starting compound. Then, ester (2), hydrazide (3), carbothioamide (5, 6) and Schiff bases derivatives (4 a–f) were synthesized, respectively. To achieve the etomidate‐like target compound 8, compound 7 containing chloroacetamide group was firstly synthesized from starting compound 1, and this compound reacted with ethyl‐1H‐imidazole‐5‐carboxylate. The structures of the newyl synthesized 12 compounds were characterized and confirmed by FT‐IR, MALDI‐TOF/MS, 1H NMR, 13C NMR.Within the scope of in silico study, ligand binding status of all compounds on the GABAA receptor was revealed. Molecular docking studies of them with GABAA found out that the interaction modes, including van der Waals interactions, hydrogen bonds, and pi‐pi interactions, are similar to that of the cocrystalline ligand Propofol. For the compounds 1, 2, 3, 4 d, 5, 7 have micromolar (μM) level, for the compounds 4 a, 4 b, 4 c, 4 e, 4 f, 6 and 8 have nanomolar (nM) level of inhibition has been estimated. When all data such as active localization, interacting residues, bond types formed, estimated Ki values, docking scores are evaluated together, compounds 1, 2, 3 and 7 which can be considered as synthesis starting or intermediate material, may be less effective.On the other hand the anticancer activities of the synthesized compounds were investigated against A549 (non‐small cell lung carcinoma) and BEAS‐2B cell line (normal bronchial epithelial) cell lines using Resazurin cell viability assay. It has been revealed that the compounds 4, 5, 6 and 8 may be more active in terms of anesthetic activity, whereas only compound 6 showed anti‐cancer activity.

中文翻译：

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丙泊酚类化合物的合成、表征、抗癌活性及其麻醉作用的分子对接研究

本研究旨在从 2,6-二异丙基苯胺 (1) 开始合成杂化分子，该分子与异丙酚（2,6-二异丙基苯酚）类似，通过增加其他杂环的生物活性，并确定其麻醉活性。得到的化合物。为此，使用市售的 2,6-二异丙基苯胺 (1) 作为起始化合物。然后，分别合成了酯（2）、酰肼（3）、硫脲（5、6）和席夫碱衍生物（4a-f）。为了获得类依托咪酯的目标化合物8，首先从起始化合物1合成含有氯乙酰胺基团的化合物7，该化合物与乙基-1反应H‐咪唑‐5‐羧酸酯。新合成的 12 个化合物的结构通过 FT-IR、MALDI-TOF/MS 进行了表征和确认，1核磁共振氢谱,1313C NMR.范围内计算机模拟研究，所有化合物在 GABA 上的配体结合状态A受体被揭示。它们与GABA的分子对接研究A发现相互作用模式，包括范德华相互作用、氢键和π-π相互作用，与共晶配体异丙酚的相互作用模式相似。对于化合物 1、2、3、4d、5、7 具有微摩尔 (μM) 水平，对于化合物 4a、4b、4c、4e、4f、6 和 8 具有纳摩尔 (nM) 水平抑制作用已被估计。当所有数据（例如活性定位、相互作用残基、形成的键类型、估计的 Ki 值、对接分数）一起评估时，可被视为合成起始或中间材料的化合物 1、2、3 和 7 可能效果较差。另一方面，使用刃天青细胞活力测定研究了合成化合物对 A549（非小细胞肺癌）和 BEAS-2B 细胞系（正常支气管上皮）细胞系的抗癌活性。研究表明，化合物 4、5、6 和 8 的麻醉活性可能更强，而只有化合物 6 具有抗癌活性。