Department of Chemistry, University of Fort Hare, Private Bag X1314, Alice 5700, South Africa.
J Mol Graph Model. 2012 Sep;38:60-9. doi: 10.1016/j.jmgm.2012.08.004. Epub 2012 Aug 14.
In an effort to search for better alternatives to cis-platin and its derivatives that are non-selective cytotoxic anticancer agents, many metal based complexes especially that of Ru(II) that will have alternate targets other than universal target such as DNA have been suggested. This paper focus more on finding an alternative protein targets other DNA for some Ru(II)-based complexes using computational docking as a means of addressing commonly reported research challenges with regards to the lack of proper understanding of the anticancer targets of Ru-based complexes. The observed interactions through our docking studies showed that, besides predicted targets such as CatB, HP-NCP and kinase which is in good agreement with experiment since they have been experimentally suggested as possible target of Ru-based anticancer agents, other targets such as RNR and HDAC7 are proposed. Majority of the complexes on the average showed good interactions with rHA which will most likely enhance their pharmacokinetic properties. There is the possibility of some of them acting as anticancer and as antibacterial agent because they bind more favourably with DNA-Gyrase.
为了寻找比顺铂及其衍生物更好的选择，顺铂及其衍生物是非选择性细胞毒性抗癌药物，许多金属基配合物，特别是 Ru(II)，已经被提议具有不同于普遍靶标（如 DNA）的替代靶标。本文主要通过计算对接研究，寻找一些 Ru(II)配合物的替代蛋白质靶标，作为解决有关 Ru 基配合物抗癌靶点缺乏适当理解的常见研究挑战的一种手段。通过我们的对接研究观察到的相互作用表明，除了预测的靶点，如 CatB、HP-NCP 和激酶，这与实验结果一致，因为它们已经被实验建议为 Ru 类抗癌药物的可能靶点，还提出了其他靶点，如 RNR 和 HDAC7。大多数配合物与 rHA 表现出良好的相互作用，这很可能增强它们的药代动力学特性。其中一些可能具有抗癌和抗菌作用，因为它们与 DNA-拓扑异构酶 II 结合更有利。
