Theoretical insights into Zn2+chelated complexes of herbacetin for the application in Alzheimer's disease

Herbacetin is a potential phytochemical that is proposed to treat various diseases. In this study, density functional theory is used to characterize the metal-chelating ability of herbacetin, with Zn2+ ion in various solvents like DMSO, acetone, CCl4, and toluene. In general, metal chelation improved the reactivity of herbacetin. Interaction energies suggest Zn2+ is preferably coordinated to O6 and O4 atoms of herbacetin and the higher affinity of herbacetin for Zn2+ is found in CCl4 solvent. The metal chelation enhanced the anti-oxidant activity of herbacetin for scavenging center dot OH and center dot OOH. Further, the anti-Alzheimer's property of herbacetin was explained using molecular docking technique. Our results suggest that herbacetin is a potential contender in chelation therapy for the treatment of Alzheimer's disease due to its metal chelating and antioxidant properties. More importantly, an outstanding bioactivity score of 0.55 was obtained for the herbacetin molecule.