Book of Proceedings: 1st International Conference on Chemo and BioInformatics 2021
DOI: 10.46793/iccbi21.414j
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Thermodynamically Investigations of Free Radical Scavenger Potency of 1,2,4-Trihydroxythioxanthone

Abstract: The operative mechanism of the antioxidative action of 1,2,4-trihydroxythioxanthone (TX) is investigated in this contribution. Conclusions are made based on enthalpy values, as thermodynamical parameters. All calculations are done using the M06-2X/6-311++G(d,p) level of theory. To imitate polar and non-polar environments, calculations are done in water and benzene as the medium. It is found that, among three possible radicals that TX can generate, the most stable is the one obtained by homolytic cleavage of th… Show more

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