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Synthesis, structural and spectroscopic characterization, in silico study, and antinociceptive effect in adult zebrafish of 2-(4-isobutylphenyl) -N'-phenylpropanohydrazide

2021; Elsevier BV; Volume: 1243; Linguagem: Inglês

10.1016/j.molstruc.2021.130860

1872-8014

Tatiana Rodrigues Garcia, P.T.C. Freire, Paulo Nogueira Bandeira, Amanda Pereira de Sousa, Murilo Sérgio da Silva Julião, Tigressa Helena Soares Rodrigues, Márcia Machado Marinho, Emmanuel Silva Marinho, Francisco Wagner Queiroz Almeida-Neto, Maria Kueirislene Amâncio Ferreira, Antônio Wlisses da Silva, Jane Eire Silva Alencar de Menezes, Aldeneide Soares de Paiva, João Pedro da Hora, Antônio C.H. Barreto, Hélcio Silva dos Santos, Alexandre Magno Rodrigues Teixeira,

Nonlinear Optical Materials Research

In this work, an ibuprofen derivative 2-(4-isobutylphenyl) -N'-phenylpropanohydrazide (ACPHZN) was synthesized and characterized by NMR, ATR-FTIR, FT-Raman, and UV-Vis spectroscopy, while their structural and spectroscopic properties were investigated using DFT calculations. In vivo study using animal model in an adult Zebrafish (Danio rerio), and molecular docking was performed. In addition, molecular descriptors of the properties of absorption, distribution, metabolism and excretion, and toxicity (ADMET) were obtained. The data calculated for ibuprofen derivative are in accordance with the experimental values. From the assays in adult zebrafish, it was found that the ibuprofen derivative was non-toxic and exhibited analgesic properties through the TRPA1, TRPV1 and TRPM8 channels. Molecular docking revealed six interactions of ACPHZN with residues of the capsaicin binding site, and a more favorable affinity energy (-9.0 kcal / mol). ADMET studies suggest that ACPHZN has a pharmacological principle as an oral drug based on a longer half-life in the human body.