Antileishmanial activity of Riparin structural analogs of Aniba riparia: Biological evaluation, in silico Adme-Tox, and molecular docking.

Autor:	Figueiredo KA; Departamento 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. Electronic address: kayofigueiredo@gmail.com., Magalhães Costa RK; Laboratório de Quântica Computacional & Planejamento de Fármaco, Universidade Estadual do Piauí, UESPI, Teresina, PI, Brazil., Rocha JA; Laboratório de Quântica Computacional & Planejamento de Fármaco, Universidade Estadual do Piauí, UESPI, Teresina, PI, Brazil; Research Group in Natural Sciences and Biotechnology, Federal University of Maranhão, CIENATEC/UFMA, Grajau, MA, Brazil., Chavez Gutierrez SJ; Curso de Farmácia, Universidade Federal do Piauí, UFPI, Teresina, PI, Brazil., Ramos RM; Research Laboratory in Information Systems, Department of Information, Environment, Health and Food Production, Federal Institute of Piauí, LAPESI/IFPI, Teresina, PI, Brazil., Muálem de Moraes Alves M; Núcleo de Pesquisa em Plantas Medicinais, Universidade Federal do Piauí, UFPI, Teresina, PI, Brazil., Aécio de Amorim Carvalho F; Núcleo de Pesquisa em Plantas Medicinais, Universidade Federal do Piauí, UFPI, Teresina, PI, Brazil., Menezes Carvalho AL; Programa de Pós-graduação em Ciências Farmacêuticas, Programa de Pós-graduação em Odontologia, Universidade Federal do Piauí, UFPI, Teresina/PI, Brazil., Lima FDCA; 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.
Jazyk:	angličtina
Zdroj:	Experimental parasitology [Exp Parasitol] 2022 May-Jun; Vol. 236-237, pp. 108257. Date of Electronic Publication: 2022 Apr 06.
DOI:	10.1016/j.exppara.2022.108257
Abstrakt:	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. (Copyright © 2022 Elsevier Inc. All rights reserved.)
Databáze:	MEDLINE
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