实验和计算化学的协同作用:Zn (II) 化复合物的结构和生物活性
Milica Savić1, Andrej Pevec2, Nevena Stevanović3
1University of Belgrade - Institute of chemistry, technology and metallurgy Department of chemistry, Njegoševa 12, P.O. Box 815, 11001 Belgrade, Serbia.
Dalton transactions (Cambridge, England : 2003)
|July 26, 2024
概括
合成和表征了三个新的 (II) 复合物. 这些复合物表现出有选择性的抗真菌活性,分子对接表明抑制格拉尼尔-格拉尼尔-酸盐合成酶是潜在的机制.
科学领域:
- 协调化学 协调化学
- 无机化学 无机化学
- 药用化学 医学化学
背景情况:
- 金属复合物正在研究其潜在的治疗应用.
- (II) 复合物提供了多样化的协调可能性和生物活动.
- 合成了配体 (E) - 2 - 2 - 2 - 1 - 6 - 胺基-2-) 乙烯基) 化) - N,N,N-三甲基-2-oxoethan-1-aminum 化物 (HLCl) 进行复合.
研究的目的:
- 使用HLCl.合成和表征新的 (II) 复合物.
- 评估合成复合物的细胞毒性,抗菌和抗真菌活性.
- 用计算方法阐明它们生物活动的结构和机制基础.
主要方法:
- 使用单晶X射线衍射,元素分析,IR和NMR光谱学合成和表征三种Zn (II) 复合物.
- 在体外测试对人类癌细胞系和正常纤维细胞的细胞毒性活性.
- 在体外评估抗菌和抗真菌活性.
- 密度函数理论 (DFT) 计算和分子对接研究.
主要成果:
- 合成了三种含有HLCl的单核Zn(II) 复合体,呈现八面体和五面坐标几何形状.
- 综合体表现出选择性抗真菌活性,与安福特乙类药物相当.
- 细胞毒性,抗菌性和抗真菌性查显示了不同程度的活性.
- 分子对接确定了geranylgeranyl pyrophosphate合成酶作为可能的抑制标.
结论:
- 合成的Zn(II) 复合物具有独特的结构特征,并表现出有希望的选择性抗真菌特性.
- 这些发现表明,有可能开发基于这些 (II) 复合物的新型抗真菌剂.
- 对作用机制和结构-活动关系的进一步研究是有必要的.
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