Avaliação do potencial tóxico dos monoterpenos carvacrol, linalol e p-cimeno: uma abordagem in silico.

Abstract

The monoterpenes are volatile basic constituents of essential aromatic oils and belong to a diverse group of chemical compounds. Reports in literature show that many monoterpenes have antimicrobial activity against a range of planktonic microorganisms and even on dental biofilms. Based on this, the aim of this study was to evaluate the toxic potential of monoterpenes carvacrol, linalool and p-cymeno, using in silico models, and compare them to chlorhexidine gluconate. For the realization of in silico studies, all the chemical information from selected monoterpenes were obtained from the site http://www.chemspider.com/, as for the analysis of theoretical toxicity, the structure of monoterpenes was subjected to in silico study of the parameters ADMET (absorption, distribution, metabolism, excretion and toxicity) using the Osiris Property Explorer program, where we determined the mutagenic, tumorigenic and irritating potentials, and about reproduction. The results of this study showed that carvacrol and p-cymene monoterpenes, as well as chlorhexidine showed no mutagenic effect, but linalool had a severe effect. Regarding the tumorigenic potential, we could see that the carvacrol, linalool and chlorhexidine have no tumorigenic effect, but the p-cymene has a moderate potential. For irritancy, it was found that the three monoterpenes in the study have severe irritation potential, but the chlorhexidine was not toxic. The present study also revealed that compared to the reproductive system, none of the studied monoterpenes, or chlorhexidine have toxic potential. Despite studied monoterpenes showed good antimicrobial action in dental plaque, this study revealed the presence of several toxicity of these substances. Thus, clinical studies are needed to confirm the results, since the data found involve in silico results and preclinical studies.