Department of Chemistry, Faculty of Science of Girls, King Khaled University, Abha 62529, Saudi Arabia.
Molecules. 2018 Feb 15;23(2):434. doi: 10.3390/molecules23020434.
A new series of 2-amino-5-arylazothiazole derivatives has been designed and synthesized in 61-78% yields and screened as potential antibacterial drug candidates against the Gram negative bacterium The geometry of the title compounds were being studied using the Material Studio package and semi-core pseudopods calculations (dspp) were performed with the double numerica basis sets plus polarization functional (DNP) to predict the properties of materials using the hybrid FT/B3LYP method. Modeling calculations, especially the (E-E) difference and the energetic parameters revealed that some of the title compounds may be promising tools for further research work and the activity is structure dependent.
已经设计和合成了一系列新的 2-氨基-5-芳基偶氮噻唑衍生物，产率为 61-78%，并作为潜在的抗革兰氏阴性菌的抗菌药物候选物进行了筛选。使用 Materials Studio 软件包研究了标题化合物的几何形状，并使用双数值基组加极化函数（DNP）进行了半核心伪足计算（dspp），以使用混合 FT/B3LYP 方法预测材料的性质。建模计算，特别是（E-E）差和能量参数表明，一些标题化合物可能是进一步研究工作的有前途的工具，并且活性是结构依赖性的。
