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ABSTRACT
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.
KEYWORDS:
Acknowledgments
The authors thank the State University of Piaui (UESPI) and Research Support Foundation of the State Piaui (FAPEPI).
Disclosure statement
No potential conflict of interest was reported by the authors.
Abbreviations
| A. | = | Allium |
| ADMET | = | Absorption, Distribution, Metabolism, Excretion and Toxicology |
| BBB | = | Permeability to the Blood Brain Barrier |
| C. | = | Croton |
| CHO | = | Croton heliotropiifolius oil |
| Caco-2 | = | Permeability in human adenocarcinoma cells |
| CG-MS | = | Gas chromatography coupled to a mass monometry especially ctrometry |
| CEUA | = | Ethics Committee on the Use of Animals |
| CYP | = | P450 isoform |
| EP | = | Epolychrome erthrocytes |
| HIA | = | Human intestinal absorption |
| hERG | = | Cardiac risk |
| MDCK | = | Permeability in canine cells |
| MI | = | Mitotic Index |
| MM | = | Molecular mass |
| nALH | = | Number of hydrogen bonding groups |
| nDLH | = | Number of hydrogen bond donor groups |
| NLR | = | Number of rotated connections |
| PPB | = | Binding plasma proteins |
| PreADMET | = | Computer program for in silico analysis |
| Pubchem | = | Chemical database of the National Institute of Health |
| SISGEN | = | National System of Management of Genetic Heritage and Associated Traditional Knowledge |
| SwissADME | = | Computer program for in silico analysis |
| UESPI | = | State University of Piaui. |