Quinoline Derivatives: Promising Antioxidants with Neuroprotective Potential.

ABSTRACT: Quinoline has been proposed as a privileged molecular framework in medicinal chemistry. Although by itself it has very few applications, its derivatives have diverse biological activities. In this work, 8536 quinoline derivatives, strategically designed using the CADMA-Chem protocol, are presented. This large chemical space was sampled, analyzed and reduced using selection and elimination scores that combine their properties of bioavailability, toxicity and manufacturability. After applying several filters, 25 derivatives were selected to investigate their acid-base, antioxidant and neuroprotective properties. The antioxidant activity was predicted based on the ionization potential and bond dissociation energies, parameters directly related to the transfer of hydrogen atoms and of a single

SUBMITTER: Hernandez-Ayala LF 

PROVIDER: S-EPMC10604020 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature