Professor Annia Galano

 

Professor Annia Galano
Department of Chemistry
Metropolitan University of Mexico
Mexico City, Mexico
Host: Professor Ilja Siepmann

Abstract

QM-ORSA: An accurate computational protocol to explore the tip of the antioxidant iceberg

Chemical antioxidants are potential candidates to ameliorate the deleterious effects of oxidative stress-related diseases. However, both oxidative damage and antioxidant protection are complex and interrelated processes. That is why investigations on this field frequently focus on specific aspects of the whole phenomenon. Probably, the most widely explored aspect of chemical antioxidants is their ability to deactivate free radicals. The Quantum Mechanics-based Test for Overall Free Radical Scavenging Activity (QM-ORSA) is a computational protocol designed to be a reliable tool in the study of radical-molecule reactions in solution. It can be used to provide a universal and quantitative way of evaluating the free radical scavenging activity of chemical compounds. It provides a separated quantification of such activity in polar (aqueous) and non-polar (lipid) media. It includes two different scales for quantification: (i) absolute, based on overall rate coefficients; and (ii) relative, using Trolox as a reference antioxidant. QM-ORSA also allows identifying the main mechanisms of reaction involved in the free radical scavenging activity of chemical antioxidants and establishing the influence of pH on such an activity. The QM-ORSA protocol has been validated versus experimental results, and its uncertainties were proven to be no larger than those arising from experiments.

References:

  • Annia Galano, Juan Raúl Alvarez-Idaboy “A Computational Methodology for Accurate Predictions of Rate Constants in Solution: Application to the Assessment of Primary Antioxidant Activity” J. Comput. Chem. 2013, 34 (28), 2430–2445.
  • Annia Galano, Gloria Mazzone, Ruslán Alvarez-Diduk, Tiziana Marino, J. Raúl Alvarez-Idaboy, Nino Russo. “Food Antioxidants: Chemical Insights at the Molecular Level” Annu. Rev. Food Sci. Technol. 2016, 7, 335–352.
  • Annia Galano, Juan Raúl Alvarez-Idaboy “Computational strategies for predicting free radical scavengers’ protection against oxidative stress: Where are we and what might follow?” Int. J. Quantum Chem. 2019, 119, e25665 (23 páginas).
Professor Annia Galano research QM-ORSA: An accurate computational protocol to explore the tip of the antioxidant iceberg

Research

Professor Annia Galano’s research group applies computational chemistry to the investigation of physicochemical insights directly related to atmospheric pollution, carbon-based nanomaterials, oxidative stress, and antioxidant activity. The current central themes of her group are: 

  1. The elucidation of the chemical behavior of antioxidants and the relative efficiency for that purpose of a large variety of chemical compounds.
  2. The systematic design of new antioxidants with multifunctional behavior and possible neuro-protective effects.

Her group is involved in interdisciplinary research that mixes theoretical chemistry, organic synthesis, analytical chemistry, chemical biology, and medicinal chemistry.

Professor Galano received her bachelor’s degree and her doctorate at Havana University, Cuba. She performed postdoctoral studies at the Mexican Institute of Petroleum and at the Metropolitan Autonomous University (UAM, according to its Spanish acronym). She had research stays at Uppsala University and Calabria University and joined the faculty at the UAM in 2008.

Category
Chemical Theory Center Seminar
Start date
Monday, Sept. 21, 2020, 4 p.m.
End date
Monday, Sept. 21, 2020, 5 p.m.
Location

Via Zoom