One-Electron Reduction Potentials: Calibration of Theoretical Protocols for Morita⁻Baylis⁻Hillman Nitroaromatic Compounds in Aprotic Media.

ABSTRACT: Nitroaromatic compounds-adducts of Morita⁻Baylis⁻Hillman (MBHA) reaction-have been applied in the treatment of malaria, leishmaniasis, and Chagas disease. The biological activity of these compounds is directly related to chemical reactivity in the environment, chemical structure of the compound, and reduction of the nitro group. Because of the last aspect, electrochemical methods are used to simulate the pharmacological activity of nitroaromatic compounds. In particular, previous studies have shown a correlation between the one-electron reduction potentials in aprotic medium (estimated by cyclic voltammetry) and antileishmanial activities (measured by the IC50) for a series of twelve MBHA. In the present work, two different computational protocols were calibrated to simulate the reduction

SUBMITTER: Francisco da Silva A 

PROVIDER: S-EPMC6225277 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature