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 Epiruno 2 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 Epiruno 2 has molecular affinity with the targets of L. major. In vitro assays prove the antileishmania activity of How to cite this paper:

Leishmaniasis is an infectious disease that affects both animals and humans, caused by flagellated parasites belonging to the genus Leishmania may present in different clinical forms depending on the infecting strain and the immune reaction of the host. 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 a molecular coupling simulation of the ruthenium complex with epiisopiloturin and nitric oxide against the protein Nucleoside diphosphate kinase from Leishmania amazonensis. The NDK 3D molecule was extracted from the PDB nucleic proteins and acids database. The 3D molecular structure of the Epiruno2 complex was designed using gaussview 5.0 software. The NDK target and Epiruno2 complex were prepared for docking simulations, where NDK was considered rigid and Epiruno2 was considered flexible. The Epiruno2 complex presented a good molecular affinity rate with the target protein, making it attractive for experimental trials in laboratories for Leishmania's NDK protein and NDKs of other pathogens, however, the drug miltefosin presented low molecular affinity for the same target, corroborating studies presented in the literature on the reduced efficacy of current drugs against leishmaniosis.

A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS‑CoV‑2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized geometries were used in molecular docking simulations. In the docking study, the receiver was considered rigid and the drugs flexible. The Lamarckian genetic algorithm with global search and Pseudo-Solis and Wets with local search were adopted for docking. Absorption, distribution, metabolism, excretion and toxicological properties were obtained from the Pre-ADMET online server. In this series, the antiviral atazanavir showed the potential to inhibit the main protease of SARS‑CoV‑2, based on the free binding energy, inhibition constant, binding interactions and its favorable pharmacological properties. Therefore, we recommend carrying out further studies with in vitro tests and subsequent clinical tests to analyze its effectiveness in the treatment of SARS‑CoV‑2.

Objective: The aim of this study is to analyze the clinical epidemiological profile of children with sickle cell anemia published in the literature over the last ten years. Methods: It is an integrative review. To search the articles, the Virtual Health Library (VHL) was used, and the articles from the database of the Scientific and Technical Literature of Latin America and the Caribbean (LILACS) of the Medical Literature Analysis and Retrieval System Online (MEDLINE) database were selected, data from the Scientific Electronic Library Online (Scielo), with national and international publications, carried out from 2007 to 2017 through the following descriptors: Sickle Cell Anemia, Profile, Children. Results: The results revealed that brown-skinned 2 to 8 year old children with the SS type genotype were the most frequently mentioned with sickle cell anemia (SCA). Among the clinical manifestations of SCA, they indicated: the infection; acute splenic sequestration; behavioral and performance problems of social competence, pain, skin paleness, fever, weight and iron deficiency, short stature and problems prosthetics. Final considerations: It is concluded that early diagnosis and specific interventions will allow, in addition to reducing physical damage, the adoption of more proactive strategies in view of the limitations imposed by the disease.

Objetivo: Avaliar a atividade bioativa da desloratadina através de estudos in sílico por docagem molecular em organismos do gênero Schistosoma. Metodologia: Para o estudo foram coletadas proteínas em 3D dos alvos cathepsin B1 (2cb1), purine nucleoside phosphorylase (pnp), thioredoxin glutathione reductase (tgr), e uridine phosphorylase (up) no banco de dados Protein Data Bank (PDB). As análises de docagem foram realizadas pelo software Autodock Tools (ADT) versão ADT 1.5.6. Posteriormente o ligante desloratadina foi obtido no banco de dados PubChem em estrutura 2D e desenhado no programa GaussView 5.0 e otimizado pelo software Gaussian 09W em método Hartree-Fock na base Default Spin/3-21G. O restante dos parâmetros foi definido de acordo com o método padrão. Resultados: De todos os alvos analisados, a desloratadina obteve os melhores resultados nos receptores up e 2cb1 com energias de ligação de -8,49 e -8,35 Kcal.mol-1 respectivamente. Conclusão: Esses valores demonstram uma boa afinidade molecular em interação dos organismos com a droga desloratadina, além de terem resultados elevados de constante de inibição, demonstrando atividade bioativa da droga antiesquistossomose. Com os presentes resultados in sílico, a droga se torna uma alternativa em estudos bioativos antiesquistossomose, podendo dar continuidade em ensaios in vitro e ex vivo.