Coordination Chemistry Laboratory, Department of Chemistry, Quaid-i-Azam University, (45320) Islamabad, Pakistan.
Department of Biochemistry, Quaid-i-Azam University, (45320) Islamabad, Pakistan.
Bioorg Chem. 2021 Jan;106:104180. doi: 10.1016/j.bioorg.2020.104180. Epub 2020 Aug 27.
In the present work synthesis and characterization of five new bisferrocenyl bisthiourea analogues (G, S, G, G and T) is reported. UV-Visible and electrochemical studies were performed in order to have optical (absorption maximum, Molar absorption coefficient and optical band gap) and electrochemical parameters (Oxidation/reduction potentials and nature of the electrochemical process) of the compounds. In vitro various biological studies such as antibacterial, antifungal, anti-oxidant and antidiabetic activities were carried out to have comparative overview of the phermacochemical strength of the newly synthesized compounds. Similarly, theoretical analysis was accomplished utilizing density functional theory calculations. DFT/B3LYP (6-31G d, p) technique was used. With a view to explore the structure activity relationship (SAR) of the compounds theoretical docking analysis (against α-amylase, α-glucosidase) was also performed to have pictorial view and understanding of the actual interactions responsible for the activity. S displayed best antibacterial activity. Similarly, Antifungal and antidiabetic activities showed G as a best candidate, whereas T proved to be the best antioxidant agent.
本工作报道了 5 种新型双二茂铁基双硫脲类似物（G、S、G、G 和 T）的合成与表征。为了获得化合物的光学（吸收最大值、摩尔吸光系数和光学带隙）和电化学参数（氧化/还原电位和电化学过程的性质），进行了紫外-可见和电化学研究。体外进行了各种生物学研究，如抗菌、抗真菌、抗氧化和抗糖尿病活性，以对新合成化合物的药效化学强度进行比较概述。同样，利用密度泛函理论计算完成了理论分析。使用 DFT/B3LYP（6-31G d，p）技术。为了探索化合物的构效关系（SAR），还进行了理论对接分析（针对α-淀粉酶、α-葡萄糖苷酶），以获得负责活性的实际相互作用的直观视图和理解。S 显示出最佳的抗菌活性。同样，抗真菌和抗糖尿病活性表明 G 是最佳候选物，而 T 被证明是最佳抗氧化剂。
