Pharmacokinetic and toxicological prediction of the chemical constituents of the essential oil of the leaves of Croton heliotropiifolius Kunth

The development of new drugs through studies of candidate molecules is a complex undertaking; however, computational or in silico approaches aimed at optimizing molecules with greater development potential are being utilized for predictions of pharmacokinetic properties such as absorption, distribution, metabolism and excretion (ADME) as well as toxicological parameters. The objective of this study was to examine in silico and in vivo pharmacokinetic and toxicological properties of the chemical constituents present in the essential oil of Croton heliotropiifolius Kunth leaves. The following Pubchem platform as well as Software SwissADME and PreADMET software were employed for in silico studies while micronucleus (MN) testing for in vivo determination of mutagenicity, using Swiss adult male Mus musculus mice. In silico findings demonstrated that all chemical constituents presented (1) high oral absorption (2) medium cellular permeability and (3) high blood brain permeability. As for toxicity, these chemical constituents exhibited low to medium risk of occurrence of cytotoxicity. Regarding in vivo evaluation, peripheral blood samples obtained from animals tested with the oil showed no significant differences in number of MN compared to negative controls. Data indicate that further investigations are necessary to corroborate the findings of this study. Our data suggest that essential oil extracted from Croton heliotropiifolius Kunth leaves may serve as a candidate for new drug development.

Automated summary

The development of new drugs through studies of candidate molecules using computational or in silico approaches is being utilized for predictions of pharmacokinetic properties and toxicological parameters. This study examined the in silico and in vivo pharmacokinetics and toxicology of the essential oil of Croton heliotropiifolius Kunth leaves. The findings showed high oral absorption, medium cellular permeability, and high blood brain permeability for the chemical constituents. In terms of toxicity, the constituents exhibited low to medium risk of cytotoxicity. In vivo evaluation showed no significant differences in mutagenicity compared to negative controls. Further investigations are needed to corroborate the findings.