Chalcone Derivatives with a High Potential as Multifunctional Antioxidant Neuroprotectors.

Autor:	Pérez-González A; CONACYT - Universidad Autónoma Metropolitana - Iztapalapa Avenida Ferrocarril San Rafael Atlixco, número 186, Colonia Leyes de Reforma 1A Sección, Alcaldía Iztapalapa, Código Postal 09310, Ciudad de México, México., Castañeda-Arriaga R; Departamento de Química. Universidad Autónoma Metropolitana-Iztapalapa, Avenida Ferrocarril San Rafael Atlixco, número 186, Colonia Leyes de Reforma 1A Sección, Alcaldía Iztapalapa, Código Postal 09310, Ciudad de México, México., Guzmán-López EG; Departamento de Química. Universidad Autónoma Metropolitana-Iztapalapa, Avenida Ferrocarril San Rafael Atlixco, número 186, Colonia Leyes de Reforma 1A Sección, Alcaldía Iztapalapa, Código Postal 09310, Ciudad de México, México., Hernández-Ayala LF; Departamento de Química. Universidad Autónoma Metropolitana-Iztapalapa, Avenida Ferrocarril San Rafael Atlixco, número 186, Colonia Leyes de Reforma 1A Sección, Alcaldía Iztapalapa, Código Postal 09310, Ciudad de México, México., Galano A; Departamento de Química. Universidad Autónoma Metropolitana-Iztapalapa, Avenida Ferrocarril San Rafael Atlixco, número 186, Colonia Leyes de Reforma 1A Sección, Alcaldía Iztapalapa, Código Postal 09310, Ciudad de México, México.
Jazyk:	angličtina
Zdroj:	ACS omega [ACS Omega] 2022 Oct 18; Vol. 7 (43), pp. 38254-38268. Date of Electronic Publication: 2022 Oct 18 (Print Publication: 2022).
DOI:	10.1021/acsomega.2c05518
Abstrakt:	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 and some reference antioxidants (Trolox, ascorbic acid, and α-tocopherol). In addition, based on molecular docking, they are predicted to act as catechol- O -methyltransferase (COMT), acetylcholinesterase (AChE), and monoamine oxidase B (MAO-B) inhibitors. Therefore, these four molecules are proposed as promising candidates to act as multifunctional antioxidants with neuroprotective effects. Competing Interests: The authors declare no competing financial interest. (© 2022 The Authors. Published by American Chemical Society.)
Databáze:	MEDLINE
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