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.
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.
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