Computational design of rasagiline derivatives: Searching for enhanced antioxidant capability

Abstract

A set of new rasagiline derivatives is presented. They were designed to be antioxidant compounds with the potential to be used for treating neurodegenerative disorders. They are expected to be multifunctional molecules that can help reduce oxidative stress, which is thought to contribute to neurodegenerative disorders. The CADMA‐Chem computational protocol was used to produce rasagiline derivatives and to evaluate their likeliness as oral drugs and antioxidants. Three of them were identified as the most promising ones. They are proposed to be better free radical scavengers than rasagiline. In addition, they are expected to keep the parent's molecule neuroprotective capability. Hopefully, the results presented here would promote further experimental and theoretical investigations on these compounds.

Rational Design of Multifunctional Ferulic Acid Derivatives Aimed for Alzheimer’s and Parkinson’s Diseases

“…A selection score (S S ) was computed. It is meant to identify the FA derivatives with the most likely drug-like behavior and corresponds to that included in the CADMA-Chem protocol [ 136 , 137 , 138 , 182 , 183 , 184 ]. The associated equations are provided in Table S6 .…”

“…The goal of the search is to find candidates that behave as multifunctional antioxidants, which are currently recognized as promising candidates to deal with OS-related complex diseases. This kind of antioxidants can scavenge free radicals, chelate metals and inhibit OH production, repair oxidatively damaged biomolecules, and inhibit enzymes involved in the development of health disorders [ 136 , 137 , 138 ]. In particular, the derivatives designed in the present work are meant to be oral drugs that simultaneously act as neuroprotectors against Parkinson’s and Alzheimer’s diseases, as well as free radical scavengers.…”