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Molecular Docking and Evaluation of Antileishmania Activity of a Ruthenium Complex with Epiisopiloturine and Nitric Oxide

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Journal of Biosciences and Medicines 2020年第5期8卷 42-53页

作者： Joabe Lima Araújo Ruan Sousa Bastos Gardênia Taveira Santos Michel Muálem de Moraes Alves Kayo Alves Figueiredo Lucas Aires de Sousa Ionara Nayana Gomes Passos Fernando Aécio de Amorim Carvalho Francisco das Chagas Alves Lima jefferson almeida rocha Postgraduate Program in Nanoscience and Nanobiotechnology Department of Genetics and Morphology University of Brasília Brasília DF Brazil Research Group in Natural Sciences and Biotechnology Department of Natural Sciences/Chemistry Federal University of Maranhao Grajaú MA Brazil Research Group in Medicinal Chemistry and Biotechnology QUIMEBIO Federal University of Maranhao Sao Bernardo MA Brazil Postgraduate Program in Medicinal Chemistry and Molecular Modeling Federal University of Pará Belém PA Brazil Department of Nursing State University of Maranhao Colinas MA Brazil Department of Veterinary Morphophysiology Federal University of Piauí Teresina PI Brazil Department of Health Federal Institute of Education Science and Technology of Piauí Teresina PI Brazil Postgraduate Program in Materials Science Center for Social Sciences Health and Technology Federal University of Maranhao Imperatriz MA Brazil Department of Biochemistry and Pharmacology Federal University of Piauí Teresina PI Brazil Department 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.

关键词： Molecular Docking Simulation Neglected Diseases Leishmania major

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Acaricidal activity of Derris floribunda essential oil and its main constituent

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Asian Pacific Journal of Tropical Biomedicine 2017年第9期7卷 791-796页

作者： Ana Claudia Fernandes Amaral Aline de SRamos Marcia Reis Pena Jose Luiz Pinto Ferreira Jean Michel SMenezes Geraldo JNVasconcelos Neliton Marques da Silva jefferson rocha de Andrade Silva Lab de Plantas Medicinais e Derivados Depto de Quimica de Produtos NaturaisFarmanguinhosFundacao Oswaldo CruzRio de JaneiroRJBrazil Lab de Entomologia e Acarologia Agricola Faculdade de Ciencias AgrariasUniversidade Federal do AmazonasManausAMBrazil Lab de Cromatografia Depto de QuímicaUniversidade Federal do AmazonasManausAMBrazil 4Instituto de Ciencias Exatas e TecnologiaUniversidade Federal do AmazonasItacoatiaraAMBrazil

Objective: To evaluate the acaricidal activity of the essential oil obtained from roots of Derris floribunda(D. floribunda)(Miq.) Benth, and its main constituent nerolidol against the Mexican mite Tetranychus mexicanus(T. mexicanus)(Mc Gregor).Methods: The essential oil from the roots of D. floribunda collected in the Amazon region(Brazil) was obtained by hydrodistillation. Its chemical composition was determined by GC–MS analysis. The acaricidal activities of this essential oil and nerolidol,were evaluated by recording the number of dead females(mortality) and eggs(fertility).Results: The essential oil showed sesquiterpenes as major volatile components. Nerolidol, the main component, represented 68.5% of the total composition of the essential oil. D. floribunda essential oil and nerolidol showed acaricidal activity, with LC_(50) of9.61 mg/m L air and 9.2 mg/m L air, respectively, over a 72 h period. In addition, both the essential oil and nerolidol significantly reduced the fecundity of T. ***: Due to the economic importance of T. mexicanus and the lack of new pesticides, our data are very promising in the search for efficient and safer acaricidal products. Furthermore, this is the first report about the chemical composition and bioactivity of the essential oil of the Amazon plant species D. floribunda.

关键词： Acaricidal activity Essential oil Nerolidol Organic agriculture Sesquiterpenes Timb

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The Thermal Stability of (CaTiO₃)1-x (Cr_3/4Fe_5/4O₃)_x Ceramic Composites in the Microwave Region

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Materials Sciences and Applications 2016年第4期7卷 202-209页

作者： Francisco Nivaldo Aguiar Freire Manoel Roberval Pimentel Santos Hélio Henrique Barbosa rocha Ana Fabiola Leite almeida Selma Elaine Mazzetto Antonio jefferson Mangueira Sales Antonio Sergio Bezerra Sombra Department of Mechanical Engineering Federal University of Ceara Campus do Pici Fortaleza Brazil Western Para Federal University (UFOPA) Santarem Brazil Department of Organic and Inorganic Chemistry Federal University of Ceara Campus do Pici Fortaleza Brazil Department of Physics Federal University of Ceara Campus do Pici Fortaleza Brazil

The thermal stability, structural and dielectric properties of the (CaTiO3)1-x(Cr3/4Fe5/4O3)x ceramic composites with x = 0, 0.1, 0.5, 0.9 and 1 have been examined in microwave region. The samples were produced via the solid-state reaction. The orthorhombic structural phase of CaTiO3 and trigonal structural phase of Cr3/4Fe5/4O3 were confirmed by the X-Ray Powder Diffraction (XRPD). The XRPD patterns for composites reveal the quantities of each original phase present. The infrared spectra of the samples reinforce this structural verification indicating no or minimal occurrence of unwanted reactions. The first sample (x = 0) and last sample (x = 1) in this series exhibit the maximum and the minimum of the relative dielectric permittivity and values range from 140.1 to 8.3 respectively. The measured temperature coefficient of the matrix CaTiO3 was +921 ppm·℃-1 and for the matrix Cr3/4Fe5/4O3 was -56 ppm·℃-1. With the study of series of composites, it was possible to make a mathematical prediction for a composition reach the temperature coefficient near zero. The proposed ceramic has potential use as thermostable material in the microwave region and can be applied to resonators, low-noise amplifiers, filters, and so on.

关键词： Ceramics Composites Dielectric Properties

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