A Theoretical Structural Study of Isoniazid Complexes with Thiotriazoline View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2014-06

AUTHORS

R. I. Zubatyuk, L. I. Kucherenko, I. A. Mazur, O. V. Khromyleva, O. V. Shishkin

ABSTRACT

A combined molecular mechanics and quantum chemistry modeling was performed for investigation of the structure and relavive stability of two- and three-component complexes formed by the antituberculosis agent isoniazid with morpholinium (3-methyl-1,2,4-triazol-5-yl)thioacetate (MTTA). The possible interactions between the molecules were identified by molecular mechanics calculations, and the stability of the complexes was calculated by the density functional method B97-D/6-311G**, with accounting for the solvent effects in the SMD continuum model. The calculations showed that stable complexes of isoniazid with this thiatriazoline are possible both in the gas phase (ΔG298 = -13.6 kcal/mol) and in aqueous solution (ΔG298 = -7.6 kcal/mol). The formation of two-component complexes between isoniazid and MTTA without involving morpholine is considerably less favored (ΔG298 = -6.6 kcal/mol in the gas phase and ΔG298 = -2.6 kcal/mol in solution). Thus, morpholine may be considered as a component facilitating the formation of isoniazid complexes with MTTA. More... »

PAGES

438-443

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s10593-014-1493-4

DOI

http://dx.doi.org/10.1007/s10593-014-1493-4

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1026076678


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