Modeling Hexaazacylcododeca Metal Complexes as a Radical Trapping Antioxidant: Prospects as a Potential Drug

Abstract

AbstractFree radicals produced due to the disturbance in homeostasis bring about oxidative stress causing various diseases. This oxidative stress can be prevented by using antioxidants. In this article, a hexaazacylcododeca copper complex is reported as a radical‐trapping antioxidant (RTA). A detailed mechanistic study suggests that the designed complex is capable of trapping six radicals. The study confirms Path 6 as the most probable pathway, which is the radical addition to the ethene moiety of the complex. Moreover, it has a lower N−H bond dissociation enthalpy (BDE) than the recently reported bis(thiosemicarbazone) copper complex suggesting it could be a better antioxidant. In addition, the effect of different metals (Co, Fe, Pt, Ca, Ba, Sr, Au, Ag, Ni, and Zn) in their antiradical activity has been studied which suggests that among the studied metal complexes the Cu metal complex is the best metal complex for radical trapping. Further, the drug‐likeness is tested with the Lipinski filter along with the absorption, distribution, metabolism, and excretion (ADME) properties. Lastly, docking analysis tested against proteins responsible for ferroptosis shows that the modeled RTA can inhibit such diseases. Thus, it can be proposed that the designed RTA is a potential drug candidate.