8 documents found, page 1 of 1
Virtual screening and molecular docking of structures with potential inhibitor ...
Ferreira, Maria de Lourdes de Aguiar Silva; Bastos, Ruan Sousa; Lima, Lúcio Rocha de; Barbosa, Edielson dos Santos; Passos, Ionara Nayana GomesEbola is a disease caused by viruses of the ebolavirus genus that cause hemorrhagic fever with high human mortality. Symptoms of the infection include fever, headache, joint pain, diarrhea, vomiting and stomach pain. Unfortunately, there is still no effective treatment for this disease. This work aimed to perform a virtual screening of candidates with EBOV GP inhibition potential based on pharmacophores of 4 st...
Computational bases study for complexes containing Cd (II) and biological evalu...
Bastos, Ruan Sousa; Araujo, Joabe Lima; Ferreira, Maria de Lourde de Aguiar Silva; Silva, Welson de Freitas; Passos, Ionara Nayana GomesComputational chemistry only gained international recognition after making a significant contribution to the scientific advances that resulted in Nobel prizes. With the technological evolution of the last decades, software was created with the aim of studying, investigating and understanding chemical processes at the molecular level of experimental studies. This promoted research agility and reduced costs with ...
Cadmio complexes with biological activity: Scientific and technological prospec...
Bastos, Ruan Sousa; Araújo, Joabe Lima; Azevedo, Vitória Santos; Ferreira, Maria de Lourdes de Aguiar Silva; Lima, Lúcio Rocha deCadmium is a toxic metal from 12th group and 5th period of the periodic table. It’s common its use in batteries manufacturing and metal alloys production. It is absorbed by the organism of animals and plants causing risks to human health by bioaccumulation. Even with proven levels of toxicity, complexes involving this atom have biological activity according to several studies. As a study methodology, data were ...
Cadmio complexes with biological activity : scientific and technological prospe...
Bastos, Ruan Sousa; Araújo, Joabe Lima; Azevedo, Vitória Santos; Ferreira, Maria de Lourdes de Aguiar Silva; Lima, Lúcio Rocha deO cádmio é um metal tóxico do 12º grupo e 5º período da tabela periódica. É comum seu uso na fabricação de baterias e produção de ligas metálicas. É absorvido pelo organismo de animais e plantas causando riscos à saúde humana por bioacumulação. Mesmo com níveis comprovados de toxicidade, complexos envolvendo esse átomo apresentam atividade biológica de acordo com diversos estudos. Como metodologia de estudo, fo...
DFT, molecular docking, and ADME/Tox screening investigations of market‑availab...
Araújo, Joabe Lima; Sousa, Lucas Aires de; Sousa, Alice O.; Bastos, Ruan Sousa; Santos, Gardênia Taveira; Lage, Mateus R.; Stoyanov, Stanislav R.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...
Molecular docking and evaluation of antileishmania activity of a ruthenium comp...
Araújo, Joabe Lima; Bastos, Ruan Sousa; Santos, Gardênia Taveira; Alves, Michel Muálem de Moraes; Figueiredo, Kayo Alves; Sousa, Lucas Aires deLeishmaniasis 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 e...
Predição computacional de alvos moleculares de um complexo metálico de rutênio ...
Araújo, Joabe Lima; Santos, Gardênia Taveira; Bastos, Ruan Sousa; Lima, Francisco das Chagas Alves; Rocha, Jefferson AlmeidaA Leishmaniose é uma doença infecciosa que ocasiona a morte de 26.000 a 65.000 pessoas anualmente, estima-se que no ano de 2019 houve 700.000 a 1 milhão de novos casos. Estes dados são preocupantes e está relacionado à falta de saneamento básico que favorece a proliferação dos vetores, além da ausência de medicamentos eficientes com mecanismos de ação alternativos e com menos efeitos colaterais. Em meio a essa ...
Computational bases study for complexes containing Cd (II) and biological evalu...
Bastos, Ruan Sousa; Araújo, Joabe Lima; Ferreira, Maria de Lourde de Aguiar Silva; Silva, Welson de Freitas; Passos, Ionara Nayana GomesA química computacional só ganhou reconhecimento internacional depois de contribuir significativamente para os avanços científicos que resultaram em prêmios Nobel. Com a evolução tecnológica das últimas décadas softwares foram criados com o objetivo de estudar, investigar e compreender os processos químicos a nível molecular de estudos experimentais. Isso promoveu agilidade nas pesquisas e reduziu custos com tr...