PINTO, E. B.; http://lattes.cnpq.br/6233261930845705; PINTO, Eduardo Bitu.
Resumen:
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.
