Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jalan Raya Bandung-Sumedang KM 21, Jatinangor 45363, Indonesia.
School of Pharmacy, Bandung Institute of Technology, Jalan Ganesha 10, Bandung 40132, Indonesia.
Molecules. 2020 Sep 15;25(18):4221. doi: 10.3390/molecules25184221.
The interaction of three cationic porphyrins--tetrakis (-methylpyridinium-4-yl) porphyrin (TMPyP), -tetrakis (1,3-dimethylimidazolium-2-yl) porphyrin (TDMImP), and -tetrakis (1,2-dimethylpyrazolium-4-yl) porphyrin (TDMPzP)-with five heavy metals was studied computationally, and binding constants were calculated based on data obtained by an experimental method and compared. The reactivity and stability of their complexes formed with lead, cadmium, mercury, tin, and arsenic ions were observed in DFT global chemical reactivity descriptors: the electronic chemical potential (µ), chemical hardness (η), and electrophilicity (ω). The results show that M-TDMPzP has higher chemical hardness and lower electrophilicity compared to M-TMPyP and M-TDMImP, indicating the reaction of TDMPzP with metals will form a more stable complex. Specifically, Cd-TDMPzP complexes can stabilize the system, with a lower energy and electronic chemical potential, higher chemical hardness, smaller electrophilicity, and higher binding constant value compared to Pb-TDMPzP and Hg-TDMPzP. This result suggests that the interaction of the Cd ion with TDMPzP will produce a stable complex.
三种阳离子卟啉——四（-甲基吡啶-4-基）卟啉（TMPyP）、-四（1,3-二甲基咪唑-2-基）卟啉（TDMImP）和-四（1,2-二甲基吡唑-4-基）卟啉（TDMPzP）与五种重金属的相互作用进行了计算研究，并根据实验方法获得的数据计算了结合常数，并进行了比较。在 DFT 全局化学反应性描述符中观察到它们与铅、镉、汞、锡和砷离子形成的配合物的反应性和稳定性：电子化学势（µ）、化学硬度（η）和电亲性（ω）。结果表明，与 M-TMPyP 和 M-TDMImP 相比，M-TDMPzP 具有更高的化学硬度和更低的电亲性，表明 TDMPzP 与金属的反应将形成更稳定的配合物。具体来说，与 Pb-TDMPzP 和 Hg-TDMPzP 相比，Cd-TDMPzP 配合物具有更低的能量和电子化学势、更高的化学硬度、更小的电亲性和更高的结合常数值，这表明 Cd 离子与 TDMPzP 的相互作用将产生稳定的配合物。
