Título :	Molecular docking and evaluation of antileishmania activity of a ruthenium complex with epiisopiloturine and nitric oxide
Autor :	Araújo, Joabe Lima Bastos, Ruan Sousa Santos, Gardênia Taveira Alves, Michel Muálem de Moraes Figueiredo, Kayo Alves Sousa, Lucas Aires de Passos, Ionara Nayana Gomes Carvalho, Fernando Aécio de Amorim Lima, Francisco das Chagas Alves Rocha, Jefferson Almeida
Assunto::	Simulação (Computadores) Algoritmos genéticos Leishmaniose
Fecha de publicación :	30-abr-2020
Editorial :	Scientific Research Publishing Inc.
Citación :	ARAÚJO, Joabe Lima et al. Molecular docking and evaluation of antileishmania activity of a ruthenium complex with epiisopiloturine and nitric oxide. Journal of Biosciences and Medicines, v. 8, n. 5, p. 42-53, 2020. DOI: doi.org/10.4236/jbm.2020.85005. Disponível em: https://www.scirp.org/journal/paperinformation.aspx?paperid=99920. Acesso em: 18 jan. 2021.
Abstract:	Leishmaniasis is an infectious disease that affects both animals and humans, caused by flagellated parasites belonging to the genus Leishmania. The disease is estimated to reach about 700,000 to 1 million people, causing the deaths of 20 to 30,000 individuals annually. Thus, the present study aims to perform molecular docking tests and evaluation of antileishmania activity in vitro of a ruthenium complex with epiisopiloturine and nitric oxide. AutoDockTools-1.5.6 software was used to perform molecular docking tests. Molecular targets were considered rigid, and Epiruno2 considered flexible. The genetic algorithm Lamarckian (AGL) with global search and pseudo-Solis and Wets with local search were the methods adopted in the docking. The most promising results of molecular interaction were achieved in the targets Pteridine reductase and UDP-glucose Pyrophosphorylase with rates of -10.68 Kcal·mol-1 and -10.51 Kcal·mol-1, respectively. This demonstrates that Epiruno2 has molecular affinity with the targets of L. major. In vitro assays prove the antileishmania activity of the complex in the face of promastigote forms with inhibition of growth, concluding through this study that the Epiruno2 complex has antileishmania activity.
Licença::	Copyright © 2020 by author(s) and Scientific Research Publishing Inc. This work is licensed under the Creative Commons Attribution International License (CC BY 4.0). http://creativecommons.org/licenses/by/4.0/
DOI:	doi.org/10.4236/jbm.2020.85005
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