Khalaf Mai M, El-Lateef Hany M Abd, Alhadhrami Abdulrahman, Sayed Fatma N, Mohamed Gehad G, Gouda Mohamed, Shaaban Saad, Abu-Dief Ahmed M
Department of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi Arabia.
Department of Chemistry, Faculty of Science, Sohag University, Sohag 82534, Egypt.
Materials (Basel). 2022 May 20;15(10):3678. doi: 10.3390/ma15103678.
The newly synthesized organometallic acetyl ferrocene imine ligand (HL) was obtained by the direct combination of 2-acetyl ferrocene with 2-aminothiophenol. The electronic and molecular structure of acetyl ferrocene imine ligand (HL) was refined theoretically and the chemical quantum factors were computed. Complexes of the acetyl ferrocene imine ligand with metal(II)/(III) ions (Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II)) were fabricated. They were inspected by thermal (DTG/TG), spectroscopic techniques (FT-IR, H NMR, mass, UV-Vis), molar conductivity, and CHNClM to explicate their structures. Studies using scanning electron microscope (SEM) were conducted on the free acetyl ferrocene imine ligand and its Cd(II) chelate to confirm their nano-structure. To collect an idea about the effect of metal ions on anti-pathogenic properties upon chelation, the newly synthesized acetyl ferrocene imine ligand and some of its metal chelates were tested against a variety of microorganisms, including , , , , , and . The ligand and its metal chelate were tested for cytotoxic activity in human cancer (MCF-7 cell viability) and human melanocyte cell line HBF4. It was discovered that the Cd(II) chelate had the lowest IC of the three and thus had the prior activity. Molecular docking was utilized to investigate the interaction of acetyl ferrocene imine ligand (HL) with the receptors of the vascular endothelial growth factor receptor VEGFR (PDB ID: 1Y6a), human Topo IIA-bound G-segment DNA crystal structure (PDB ID: 2RGR), and crystal structure (PDB ID: 3T88).
新合成的有机金属乙酰基二茂铁亚胺配体（HL）是通过2-乙酰基二茂铁与2-氨基苯硫酚直接反应得到的。从理论上优化了乙酰基二茂铁亚胺配体（HL）的电子结构和分子结构，并计算了化学量子因子。制备了乙酰基二茂铁亚胺配体与金属（II）/（III）离子（Cr（III）、Mn（II）、Fe（III）、Co（II）、Ni（II）、Cu（II）、Zn（II）和Cd（II））的配合物。通过热分析（DTG/TG）、光谱技术（FT-IR、H NMR、质谱、UV-Vis）、摩尔电导率以及CHNClM对其进行检测，以阐明它们的结构。使用扫描电子显微镜（SEM）对游离的乙酰基二茂铁亚胺配体及其Cd（II）螯合物进行了研究，以确认它们的纳米结构。为了了解金属离子在螯合后对抗病原特性的影响，对新合成的乙酰基二茂铁亚胺配体及其一些金属螯合物针对多种微生物进行了测试，包括 、 、 、 、 和 。对该配体及其金属螯合物在人癌细胞（MCF-7细胞活力）和人黑素细胞系HBF4中进行了细胞毒性活性测试。发现Cd（II）螯合物在三者中具有最低的半数抑制浓度（IC），因此具有优先活性。利用分子对接研究了乙酰基二茂铁亚胺配体（HL）与血管内皮生长因子受体VEGFR（PDB ID：1Y6a）、人拓扑异构酶IIA结合的G段DNA晶体结构（PDB ID：2RGR）以及 晶体结构（PDB ID：3T88）的受体之间的相互作用。
