VERAS, Bianca Araújo Fernandes.; HUANCA, Pamela Isabel Japura.; OLIVEIRA, Igor de Sousa.; MAIA, Rafael Trindade.; SOUZA, Helivaldo Diogenes da Silva.; FERREIRA, Sávio Benvindo.
Abstract:
Aminonitriles are heterocyclic compounds commonly used as intermediates in the synthesis
of various compounds, but which have versatility in physiological processes, with peculiar
characteristics and high biological value that still need to be investigated with greater avidity. Given
this perspective, the present study aimed to determine the probability of substituted aminonitriles
interacting with classes of pharmacological targets in the human body. For this, eight aminonitriles
(HAN-1 to HAN-8) were synthesized and used in the in silico prediction of the compounds, using
the Molinspiration software, where the potentiality of the substances to act as a G protein coupled
receptor (GPCR) ligand, an ion channel modulator, a kinase inhibitor, a nuclear receptor ligand, a
protease inhibitor and an enzyme inhibitor was evaluated. Thus, it was observed that the molecules
showed moderate bioactivity in 100% of cases as a GPCR ligand (−0.27 to −0.5), 87.5% as an enzyme
inhibitor (−0.33 to −0.49), 75% as a kinase inhibitor (−0.39 to −0.5), 62.5% as an ion channel modulator
(−0.3 to −0.47) and as a protease inhibitor (−0.45 to −0.49), and 37.5% as nuclear receptor ligand
(−0.43 to −0.46). The computational analysis carried out in this study indicated that the HAN-4 and
HAN-6 molecules were the only molecules that reached a considerable activity score for all classes of
proposed pharmacological targets, thus being the most promising as possible therapeutic tools, with
further advances in studies on the performance of pre-clinical and clinical tests to verify their real
bioactivity still being necessary.