Pharmacological and toxicological analysis of two enantiomers derived from citronellal monoterpene: An in silico approach

• Autor(a) principal: Medeiros, Cássio Ilan Soares
• Data de Publicação: 2017
• Outros Autores: Silva, Daniele de Figuêredo, de Oliveira Filho, Abrahão Alves, Lima, Edeltrudes de Oliveira
• Tipo de documento: Artigo
• Idioma: eng; por
• Título da fonte: Revista Brasileira de Educação e Saúde
• Texto Completo: https://www.gvaa.com.br/revista/index.php/REBES/article/view/4705
• topic: Biodisponibilidade oral; Toxicidade; Atividade biológica; Enantiômeros; Metabólitos secundários.; Oral bioavailability; Toxicity; Biological activity; Enantiomers; Secondary metabolites.

Monotherpenes are a class of secondary plant metabolites known to exhibit a variety of effects in different biological systems. Therefore, the aim of this study was to evaluate the pharmacological and toxicological effects of the enantiomers (R)-(+)- and (S)-(-)-citronellal in silico. Approximately 50% of the reasons that lead to failure in development of a drug are associated with the pharmacokinetic profile and toxicology. Thus, the determinations of the pharmacokinetic profile (ADME), together with toxicity (ADMET) are important parameters in the definition of bioavailability and toxic effects of a molecule. The Pass online, Osiris and Molinspiration program were used in the study for activities in silico. In silico models are being applied for the evaluation of toxicity of compound in metabolic environment of mammals. The obtained results showed the molecule was drug-like with 29 possible activities with Pa > 70% and this monoterpenes present low toxicity theoretical risk.