Antileishmanial activity of Riparin structural analogs of Aniba riparia: Biological evaluation, in silico Adme-Tox,
Kayo Alves Figueiredo1, Rayla Kelly Magalhães Costa2, Jefferson Almeida Rocha3
1Departamento de Saúde, Campus Teresina Central, Instituto Federal do Piauí, IFPI, Teresina, PI, Brazil; Universidade Federal do Piauí, UFPI, Programa de Pós-graduação em Biotecnologia (RENORBIO), Teresina, PI, Brazil; Laboratório de Quântica Computacional & Planejamento de Fármaco, Universidade Estadual do Piauí, UESPI, Teresina, PI, Brazil.
Abstract:
We performed a biological evaluation of antileishmanial activity, in silico ADME-Tox profile, and molecular docking of riparins A-F. The antileishmanial activity was evaluated in Leishmania major promastigotes, whereas the cytotoxic activity was tested on murine macrophages. Computational parameters were predicted by in silico analysis. Molecular docking was performed with 18 L. major molecular targets. Riparins, especially RipC and RipE, showed cytotoxic activity in vitro toward L. major promastigotes and a high selectivity index. Riparins showed small differences in their physicochemical properties, such as polarity and aqueous solubility. LogP was an important parameter for the differences in the antileishmanial activity between the molecules. In molecular docking, the ligands displayed Ki < 1 μM for LmNMT and LmLEI. Significant molecular interactions were observed with residues from the active site and adjacent regions of such enzymes. Thus, riparins have the potential for application in antileishmanial therapy.
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