Abstract

Novel bioactive cross-conjugated ferrocene-furanderivative furan-2-yl-(ferrocenyl)methanone was synthesized by Claisen–Schmidt condensation reaction method. The vibrational spectra were studied by DFT calculations, NBO and NPA analyses were carried out to analyze the effects of intramolecular charge transfer, conjugation and interactions on the stabilized geometries. The synthesized compound was evaluated for their antibacterial activity against Gram-positive (Staphylococcus aureus) and Gram-negative (Pseudomonas aeruginosa) bacteria by agar well disk diffusion method. Docking simulation has also been performed for the active site of pencicillin-binding protein3 from P. aeruginosa and S. aureus organisms.

摘要

新型生物活性交叉共轭二茂铁-呋喃衍生物呋喃-2-基-(二茂铁基)甲酮采用克莱森-施密特缩合反应法合成。通过 DFT 计算研究振动光谱，进行 NBO 和 NPA 分析以分析分子内电荷转移、共轭和相互作用对稳定几何形状的影响。通过琼脂孔盘扩散法评价合成的化合物对革兰氏阳性（金黄色葡萄球菌）和革兰氏阴性（铜绿假单胞菌）细菌的抗菌活性。还对来自铜绿假单胞菌和金黄色葡萄球菌生物体的青霉素结合蛋白 3 的活性位点进行了对接模拟。