36.  Theoretical Study of Methylene Blue by Semiempirical Quantum Chemical Methods

Authors: S. Funar-Timofei


Abstract:

Methylene blue is known as anti-infective agent, antidote, drug, dye, enzyme inhibitor and indicator. It is considered to be slightly toxic, in accordance to the Hodge and Sterner scale. In this study the structure of methylene blue was studied by molecular mechanics using the MM2 force field, the RM1 and PM6 quantum chemical methods. Several conformations were generated by molecular mechanics calculations and the low energy conformations thus obtained were further minimized by the semiempirical approaches. Bond lengths and angles of the minimum energy structures were then compared to the experimental X-ray crystallography data by statistical analysis. methylene blue structure obtained by the semiempirical methods was in good agreement with the crystallographic data and can be further used in structure-toxicity studies.


Keywords: methylene blue, RM1, PM6, statistical analysis

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