Gold(III) complex containing 2-pyridineethanol has been synthesized and characterized structurally by single crystal X-ray diffraction, vibrational spectroscopy, ¹H NMR spectroscopy, electrochemical study, and DFT calculations. The Au(III) ion is four coordinated with one N–donor ligand (L) and three Cl anions. The Okuniewski's (τ’₄₌0.018) has been used to estimate the angular distortion from ideal square planar geometry. The vibrational spectroscopy studies, in the solid state and DMSO solution and cyclic voltammetry, have been performed to determine its stability and redox activity, respectively. A complete assignment of the IR and Raman spectra has been made based on the calculated potential energy distribution (PED). The theoretical calculations have been made for two functionals and several basis sets. The compound has been evaluated for its antiproliferative properties in a human lung adenocarcinoma cell line (A549), mouse colon carcinoma (CT26), human breast adenocarcinoma (MCF-7), human prostate carcinoma derived from the metastatic site in the brain (DU-145), and PANC-1 human pancreas/duct carcinoma cell line and non-tumorigenic cell lines: HaCat (human keratinocyte), and HEK293T (human embryonic kidney). Au(III) complex cytotoxicity is significantly against A549 and MCF-7 cells as in the reference drug: cisplatin. Studies of the interactions of Au(III) complex with DNA, HSA (human serum albumin) have been performed. The results from modeling docking simulations indicate that the title complex exerts anticancer effects in vitro based on different mechanisms of action to compare with cisplatin.

已合成含有 2-吡啶乙醇的金 (III) 配合物，并通过单晶 X 射线衍射、振动光谱、¹ H NMR 光谱、电化学研究和 DFT 计算对其结构进行了表征。Au(III) 离子是四个与一个 N 供体配体 (L) 和三个 Cl 阴离子配位的。Okuniewski's (τ' ₄₌0.018) 已被用于估计理想方形平面几何的角度失真。已经进行了固态和 DMSO 溶液中的振动光谱研究以及循环伏安法，以分别确定其稳定性和氧化还原活性。已根据计算出的势能分布 (PED) 对 IR 和拉曼光谱进行了完整分配。已经对两个泛函和几个基组进行了理论计算。该化合物已在人肺腺癌细胞系 (A549)、小鼠结肠癌 (CT26)、人乳腺癌 (MCF-7)、源自脑转移部位的人前列腺癌 (DU- 145) 和 PANC-1 人胰腺/导管癌细胞系和非致瘤细胞系：HaCat（人角质形成细胞），和 HEK293T（人胚胎肾）。Au(III) 复合物对 A549 和 MCF-7 细胞具有显着的细胞毒性，如参考药物：顺铂。已经进行了 Au(III) 复合物与 DNA、HSA（人血清白蛋白）相互作用的研究。建模对接模拟结果表明标题复合物具有抗癌作用体外根据不同的作用机制与顺铂进行比较。