CADMA-Chem: A Computational Protocol Based on Chemical Properties Aimed to Design Multifunctional Antioxidants
Por:
Guzman-Lopez E.G., Reina, Miguel, Perez-Gonzalez, Adriana, Francisco-Marquez, Misaela, Hernandez-Ayala L.F., Castañeda-Arriaga R., Galano, Annia
Publicada:
1 nov 2022
Resumen:
A computational protocol aimed to design new antioxidants with versatile
behavior is presented. It is called Computer-Assisted Design of
Multifunctional Antioxidants and is based on chemical properties
(CADMA-Chem). The desired multi-functionality consists of in different
methods of antioxidant protection combined with neuroprotection,
although the protocol can also be used to pursue other health benefits.
The dM38 melatonin derivative is used as a study case to illustrate the
protocol in detail. This was found to be a highly promising candidate
for the treatment of neurodegeneration, in particular Parkinson's and
Alzheimer's diseases. This also has the desired properties of an
oral-drug, which is significantly better than Trolox for scavenging free
radicals, and has chelates redox metals, prevents the (OH)-O-?
production, via Fenton-like reactions, repairs oxidative damage in
biomolecules (lipids, proteins, and DNA), and acts as a polygenic
neuroprotector by inhibiting catechol-O-methyl transferase (COMT),
acetylcholinesterase (AChE) and monoamine oxidase B (MAOB). To the best
of our best knowledge, CADMA-Chem is currently the only protocol that
simultaneously involves the analyses of drug-like behavior, toxicity,
manufacturability, versatile antioxidant protection, and receptor-ligand
binding affinities. It is expected to provide a starting point that
helps to accelerate the discovery of oral drugs with the potential to
prevent, or slow down, multifactorial human health disorders.
Filiaciones:
Guzman-Lopez E.G.:
Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A Sección, Mexico City, 09310, Mexico
Reina, Miguel:
Departamento de Química Inorgánica y Nuclear, Facultad de Química, Universidad Nacional Autónoma de México, Mexico City, 04510, Mexico
Perez-Gonzalez, Adriana:
CONACYT-Universidad Autónoma Metropolitana-Iztapalapa, Av. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A Sección, Mexico City, 09310, Mexico
Francisco-Marquez, Misaela:
Instituto Politécnico Nacional-UPIICSA, Té 950, Col. Granjas México, Mexico City, 08400, Mexico
Hernandez-Ayala L.F.:
Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A Sección, Mexico City, 09310, Mexico
Castañeda-Arriaga R.:
Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A Sección, Mexico City, 09310, Mexico
Galano, Annia:
Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Av. Ferrocarril San Rafael Atlixco 186, Col. Leyes de Reforma 1A Sección, Mexico City, 09310, Mexico
Green Published, gold, Gold, Green
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