Comparison of radical scavenging behavior of chromones dihydrogenistein and demethyltexasin—a DFT approach
The present work deals with the validation of radical scavenging behavior of two identical chromones: 4′,5,7 trihydroxy isoflavone dihydrogenistein (DGT) and 4′,6,7 trihydroxy isoflavone demethyltexasin (DMT) through structural activity analysis to study the influence of H atom on the radical scavenging behavior. Structural optimization and thermochemical calculations for the studied chromones is supported by DFT under the correlation functional B3LYP and M062X under 6-311G(d,p) basis set using Gaussian 09 package. Computations are carried out in gas phase and polar environment. Comparative analyses of radical scavenging ability of the two isoflavones are validated with the aid of two different levels of theory in three different environments which facilitates the antioxidant mechanism. Higher binding probability of DMT than DGT towards the selected enzyme target ALOX5 is observed in molecular docking analysis. This work paves a way to the elucidation of the beneficial effects on health of these compounds.
KeywordsDFT Chromones Frontier molecular orbital analysis and molecular docking
Funding was provided by Science and Engineering Research Board, Department of Science and Technology (DST-SERB), Government of India, through the research grant (EMR/2016/002892).
Compliance with ethical standards
Conflict of interest
The authors declare that there is no conflict of interest.
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