在这项研究中，新的席夫碱化合物（SB-F-OH、SB-Cl-OH和SB-Br-OH）衍生自含有卤素基团和4-羟基苯甲醛的查尔酮衍生胺化合物。此外，还合成了它们的邻苯二甲腈化合物（SB-F-CN、SB-Cl-CN 和 SB-Br-CN）。通过NMR、FT-IR和质谱方法阐明了这些化合物的结构。量子化学参数在B3LYP/6-31 g(d,p)、HF/6-31 g(d,p)和M062X/6-31 g(d,p)水平上计算。作为合成化合物的生物学应用，（i）研究了合成化合物对乙酰胆碱酯酶（AChE）和丁酰胆碱酯酶（BChE）代谢酶的抑制特性，以及它们对神经母细胞瘤（NB；SH-SY5Y）和健康人的潜在抗癌活性。通过体外测定确定成纤维细胞 (NIH-3T3) 细胞系。所有化合物均表现出纳摩尔水平的抑制作用，AChE 的 Ki 值范围为 97.86±30.51-516.82±31.42nM，BChE 的 Ki 值范围为 33.21±4.45-78.50±8.91nM。经测定，所有受试化合物对SH-SY5Y细胞均具有显着的细胞毒作用，IC50值显着低于NIH-3T3细胞。在SB-Cl-OH (7.48±0.86μM)和SB-Cl-CN (7.31±0.69μM)中观察到最低的IC50值。还使用AChE酶蛋白（PDB ID：4M0E）的晶体结构、BChE蛋白（PDB ID：6R6V）和SH-SY5Y癌症蛋白（PDB ID：2F3F、3PBL和5WIV）的晶体结构研究了分子的分子对接。 。研究了化合物的 ADME 性质。 MM/GBSA方法计算结合自由能。随后，进行 ADME/T 分析以检查分子的一些性质。Ramaswamy H. Sarma 通讯。

In this study, new Schiff base compounds (SB-F-OH, SB-Cl-OH and SB-Br-OH) were derived from chalcone-derived amine compounds containing halogen groups and 4-hydroxybenzaldehyde. Also, their phthalonitrile compounds (SB-F-CN, SB-Cl-CN and SB-Br-CN) have been synthesized. The structures of these compounds were elucidated by NMR, FT-IR and Mass spectroscopic methods. The quantum chemical parameters were calculated at B3LYP/6-31++g(d,p), HF/6-31++g(d,p) and M062X/6-31++g(d,p) levels. As the biological application of the synthesized compounds, (i) their inhibition properties of the synthesized compounds on Acetylcholinesterase (AChE) and Butyrylcholinesterase (BChE) metabolic enzymes were investigated, and their potential anticancer activities against neuroblastoma (NB; SH-SY5Y) and healthy fibroblast (NIH-3T3) cell lines were determined by in vitro assays. All compounds showed inhibition at nanomolar level with the Ki values in the range of 97.86 ± 30.51-516.82 ± 31.42 nM for AChE, 33.21 ± 4.45-78.50 ± 8.91 nM for BChE, respectively. It has been determined that all tested compounds have a remarkable cytotoxic effect against SH-SY5Y, and IC50 values were significantly lower than NIH-3T3 cells. The lowest IC50 value was observed in SB-Cl-OH (7.48 ± 0.86 µM) and SB-Cl-CN (7.31 ± 0.69 µM). The molecular docking of the molecules was also investigated using crystal structure of AChE enzyme protein (PDB ID: 4M0E), crystal structure of BChE protein (PDB ID: 6R6V) and SH-SY5Y cancer protein (PDB ID: 2F3F, 3PBL and 5WIV). The ADME properties of the compounds were investigated. MM/GBSA method is calculated binding free energy. Afterwards, ADME/T analysis was performed to examine the some properties of the molecules.Communicated by Ramaswamy H. Sarma.