Chalcone Derivatives with a High Potential as Multifunctional Antioxidant Neuroprotectors.

ABSTRACT: A systematic, rational search for chalcone derivatives with multifunctional behavior has been carried out, with the support of a computer-assisted protocol (CADMA-Chem). A total of 568 derivatives were constructed by incorporating functional groups into the chalcone structure. Selection scores were calculated from ADME properties, toxicity, and manufacturability descriptors. They were used to select a subset of molecules (23) with the best drug-like behavior. Reactivity indices were calculated for this subset. They were chosen to account for electron and hydrogen atom donating capabilities, which are key processes for antioxidant activity. The indexes showed that four chalcone derivatives (dCHA-279, dCHA-568, dCHA-553, and dCHA-283) are better electron and H donors than the parent molecule

SUBMITTER: Perez-Gonzalez A 

PROVIDER: S-EPMC9631883 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature