含吡啶-2,6-二羧酸的钴(Ⅱ)配合物的合成、表征、抗肿瘤活性和理论计算  

Synthesis,Characterization,Antitumor Activity,and Theoretical Calculations of Co(Ⅱ)Complex Based on Pyridine-2,6-dicarboxylic Acid

作　　者：张莉 蒋畅 郭林峰 张小玲 林雄强 康杰[1] 孙伟明[1] ZHANG Li;JIANG Chang;GUO Lin‑Feng;ZHANG Xiao‑Ling;LIN Xiong‑Qiang;KANG Jie;SUN Wei‑Ming(School of Pharmacy,Fujian Key Laboratory of Drug Target Discovery and Structural and Functional Research,Fujian Medical University,Fuzhou 350108,China;Fujian Academy of Chinese Medical Sciences,Fuzhou 350003,China)

机构地区：[1]福建医科大学药学院,福建省药物靶点发现与结构功能研究重点实验室,福州350108 [2]福建省中医药科学院,福州350003

出　　处：《无机化学学报》2021年第2期368-374,共7页Chinese Journal of Inorganic Chemistry

基　　金：福建省科技创新联合基金(No.2017Y9119);福建省自然科学基金(No.2015J01597);福建省高校杰出青年科研人才培育计划(No.2018B032)资助。

摘　　要：以吡啶-2,6-二羧酸作为配体,在水热条件下合成了一种新的钴配合物:[Co(Hpdc)(bpy)Cl]·C2H5OH(H2pdc=吡啶-2,6-二羧酸,bpy=2,2′-联吡啶),并对其进行了红外和X射线单晶衍射表征。为了深入揭示该配合物的电子结构,采用密度泛函理论来研究其电荷分布、静电势、前沿分子轨道以及在溶液条件下的相关电子性能。我们采用溴化噻唑蓝四氮唑(MTT)法测试了该配合物对慢性粒细胞白血病(K562)和食管癌(OE-19)细胞的抗肿瘤活性,其IC50值仅为(0.22±0.05)μg·mL^-1和(0.82±0.16)μg·mL^-1(即(0.48±0.11)μmol·L^-1和(1.77±0.35)μmol·L^-1),表明该化合物对这2种癌细胞系具有较强的细胞毒性。A new cobalt complex,namely[Co(Hpdc)(bpy)Cl]·C2H5OH(bpy=2,2′-bipyridine),was synthesized by using pyridine-2,6-dicarboxylic acid(H2pdc)as ligand under hydrothermal condition,and followed by experimental characterization of infrared spectroscopy and X-ray single-crystal diffraction.To deeply reveal the electronic structure of this complex,density functional theory calculations were employed to investigate its charge distribution,electrostatic potential,frontier molecular orbitals,and relevant electronic properties under aqueous condition.Moreover,the antitumor activity of this complex was evaluated by thiazolyl blue tetrazolium bromide(MTT)assay in chronic myelocytic leukemia(K562)and esophageal carcinoma(OE-19)cancer cell lines,and the resulting IC50values wereestimated to be as low as(0.22±0.05)μg·mL^-1and(0.82±0.16)μg·mL^-1(i.e.,(0.48±0.11)μmol·L^-1and(1.77±0.35)μmol·L^-1)for K562 and OE-19,respectively,demonstrating its cytotoxic activity against these two cancer cell lines.CCDC:1994088.

关 键 词：钴配合物 晶体结构 抗肿瘤活性 DFT计算 

分 类 号：O614.812[理学—无机化学]