Abstract

RABANAL, Jhonatan. Computational study of the reactivity and physicochemical properties of eugenol, 2-methoxy-4-oxiranylmethylphenol and methylated quinone. Rev. colomb. cienc. quim. farm. [online]. 2019, vol.48, n.2, pp.245-259. ISSN 0034-7418.  https://doi.org/10.15446/rcciquifa.v48n2.82695.

Eugenol is a phenylpropanoid with pharmacological potential, this study theoretically determined the physicochemical properties of eugenol and derivatives. It was found that they comply with the Lipinski's rule of five, which positions them as possible drugs. Likewise, the reactivity of these molecules against cytochrome P450 and in aerobic microorganisms was studied. Using free access software, it was found that these reactions occur mainly in the carbon atoms 1, 2, 3 and 7. Finally, a correlation was found between the chemical shift of 1H NMR and the activation energy of the carbon atoms.

Keywords : Eugenol; pharmacological potential; physicochemical properties; reactivity.

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