Antioxidant and copper-chelating power of new molecules suggested as multiple target agents against Alzheimer's disease. A theoretical comparative study

Abstract

In this study, the scavenging activity against OOH radicals and the copper-chelating ability of two new synthesized molecules (named <b>L1</b> and <b>L2</b>) that can act as multiple target agents against Alzheimer's disease have been investigated at the density functional theory level. The p<i>K</i>_a and molar fractions at physiological pH have been predicted. The main antioxidant reaction mechanisms in lipid-like and water environments have been considered and the relative rate constants determined. The copper-chelating ability of the two compounds has also been explored at different coordination sites and computing the complexation kinetic constants. Results show the <b>L</b>_<b>1</b> compound is a more effective radical scavenging and copper-chelating agent than <b>L</b>_<b>2</b>.