Author(s)

Joabe Lima Araújo^1,2,3*, Ruan Sousa Bastos^2,3,4, Gardênia Taveira Santos⁵, Michel Muálem de Moraes Alves⁶, Kayo Alves Figueiredo⁷, Lucas Aires de Sousa⁸, Ionara Nayana Gomes Passos², Fernando Aécio de Amorim Carvalho⁹, Francisco das Chagas Alves Lima¹⁰, Jefferson Almeida Rocha^2,3

¹Postgraduate Program in Nanoscience and Nanobiotechnology, Department of Genetics and Morphology, University of Brasília, Brasília, DF, Brazil.
²Research Group in Natural Sciences and Biotechnology, Department of Natural Sciences/Chemistry, Federal University of Maranhao, Grajaú, MA, Brazil.
³Research Group in Medicinal Chemistry and Biotechnology, QUIMEBIO, Federal University of Maranhao, Sao Bernardo, MA, Brazil.
⁴Postgraduate Program in Medicinal Chemistry and Molecular Modeling, Federal University of Pará, Belém, PA, Brazil.
⁵Department of Nursing, State University of Maranhao, Colinas, MA, Brazil.
⁶Department of Veterinary Morphophysiology, Federal University of Piauí, Teresina, PI, Brazil.
⁷Department of Health, Federal Institute of Education, Science and Technology of Piauí, Teresina, PI, Brazil.
⁸Postgraduate Program in Materials Science, Center for Social Sciences, Health and Technology, Federal University of Maranhao, Imperatriz, MA, Brazil.
⁹Department of Biochemistry and Pharmacology, Federal University of Piauí, Teresina, PI, Brazil.
¹⁰Department of Chemistry, Quantum Computational Chemistry Laboratory, Federal University of Piauí, Teresina, PI, Brazil.

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.

Molecular Docking Simulation, Neglected Diseases, Leishmania major

Araújo, J. , Bastos, R. , Santos, G. , de Moraes Alves, M. , Figueiredo, K. , de Sousa, L. , Passos, I. , de Amorim Carvalho, F. , das Chagas Alves Lima, F. and Rocha, J. (2020) Molecular Docking and Evaluation of Antileishmania Activity of a Ruthenium Complex with Epiisopiloturine and Nitric Oxide. Journal of Biosciences and Medicines, 8, 42-53. doi: 10.4236/jbm.2020.85005.