virtual screening
Pyrazolyl-Tetrazoles and Imidazolyl-Pyrazoles as Potential Anticoagulants and their Integrated Multiplex Analysis Virtual Screening
... In this work, we designed a novel integrated multiplex analysis virtual screening (IMA-VS) algorithm for the identification of new lead anticoagulants. The algorithm is portioned into four communicating ...
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Uroporphyrinogen decarboxylase as a potential target for specific components of traditional Chinese medicine: a virtual screening and molecular dynamics study.
... Uroporphyrinogen decarboxylase (UROD) has been suggested as a protectant against radiation for head and neck cancer (HNC). In this study, we employed traditional Chinese medicine (TCM) compounds from TCM Database@Taiwan ...
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Novel DNA topoisomerase IIα inhibitors from combined ligand- and structure-based virtual screening.
... topoisomerase IIa is an important strategy for the development of topoisomerase II poisons with improved clinical profiles. Here, we present a computer-aided drug design study leading to the identification of ...
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Successful application of virtual screening and molecular dynamics simulations against antimalarial molecular targets
... The main challenge in the control of malaria has been the emergence of drug-resistant parasites. The presence of drug-resistant Plasmodium sp. has raised the need for new antimalarial drugs. Molecular modelling ...
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Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and in Vitro Assay
... As can be seen in Table 2, the thresholds established from available information of known ligands and employed as criteria for selecting compounds in the virtual screening (VS) experiments resulted in a ...
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Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina.
... The virtual screening abilities of AD4 and Vina were compared based on binding predictions between the members of two chemical libraries and HIV protease. DSII contained molecules that were generally small, ...
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Virtual screening e dinâmica molecular para identificação de inibidores da enzima corismato sintase de Mycobacterium tuberculosis
... The increased incidence of multi- and extensively-drug resistant Mycobacterium tuberculosis strains, combined with co-infection human immunodeficiency virus and the absence of new anti-tuberculosis chemotherapy in the ...
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Identification of novel human dipeptidyl peptidase-IV inhibitors of natural origin (part I): virtual screening and activity assays.
... a virtual screening process to identify potential DPP-IV inhibitors of natural origin; (b) to evaluate the reliability of our virtual-screening protocol by experimentally testing the in vitro ...
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Structure-based virtual screening and discovery of New PPARδ/γ dual agonist and PPARδ and γ agonists.
... In this study, we performed a structure-based virtual screening using a PPARδ structure aiming to find out new molecular entities with PPAR affinity. Then, the clean-leads ZINC subset was employed as ligand ...
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Pharmacophore modeling and virtual screening for the discovery of new type 4 cAMP phosphodiesterase (PDE4) inhibitors.
... Type 4 cAMP phosphodiesterase (PDE4) inhibitors show a broad spectrum of anti-inflammatory effects in almost all kinds of inflamed cells, by an increase in cAMP levels which is a pivotal second messenger responsible for ...
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Virtual screening de possíveis inibidores da transenoilACPredutase de Mycobacterium tuberculosis
... Figura 1 - Estruturas dos fármacos de primeira linha para tratamento da tuberculose. .................................................................................................................................. 19 ...
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Estudo in silico de inibidores de SIRT1
... ao virtual screening com o banco de moléculas derivadas de nicotinamida utilizando-se o protocolo proposto, procedeu-se ao blind docking, abrangendo-se toda a proteína modelada (esfera com raio de ...o ...
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Virtual and biophysical screening targeting the γ-tubulin complex--a new target for the inhibition of microtubule nucleation.
... combining virtual screening using a fragment-based approach and biophysical screening, we found several small molecules that bind specifically to this ...
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Braz. J. Pharm. Sci. vol.53 número3
... by virtual screening, drug-likeliness, docking and molecular dynamics simulation ...methodology. Virtual screening helped limit the number of compounds from the 48,531 natural products to 323 ...
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Prediction of molecular targets of cancer preventing flavonoid compounds using computational methods.
... involving virtual screening, shape and pharmacophore analysis and molecular docking have been used to select chemicals that target a particular protein or enzyme and to determine potential protein targets ...
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Binding-site assessment by virtual fragment screening.
... the virtual screen mimic portions of known inhibitors of p38 MAP ...from virtual screening against the 1kv2 structure are shown: a pyridinyl-imidazole type of fragment (carbon atoms colored green, ...
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Atelier Virtual
... Observa-se que as mudanças estruturais da sociedade de hoje podem ser comparadas às ocorridas nos primórdios da história do pensamento racional, em que o homem passa de um comportamento passivo frente à natureza, ...
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Agentes Conversacionais: Desenvolvimento de uma Aplicação no Museu Virtual para o Ensino de Computação / Conversational Agents: Development of an Application in the Virtual Museum for Teaching Computing
... As instituições definem um modelo para definirem uma estrutura, para que haja interação dos participantes, definindo regras para que ocorra a comunicação. Em nosso caso nos baseamos na linguagem AIML, para agregar ...
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CloudLab: Um Laboratório Virtual para Ensino de Projetos de Circuitos Integrados
... Ambiente Virtual de aprendizagem baseado na Web, que se utiliza de apresentações e animações como forma de transmissão de conteúdo, podendo ser usado por técnicos e engenheiros que necessitem desenvolver uma ...
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Ficção Virtual
... seu espaço de circulação social - o objeto literário, como as máquinas com que interage, passa a armazenar e produzir energia em quantidade e qualidade suficientes para [r] ...
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