In Silico Drug Design
Mostrando 1-12 de 13 artigos, teses e dissertações.
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1. Synthesis and molecular modelling studies of pyrimidinones and pyrrolo[3,4-d]-pyrimidinodiones as new antiplasmodial compounds
BACKGROUND Malaria is responsible for 429,000 deaths per year worldwide, and more than 200 million cases were reported in 2015. Increasing parasite resistance has imposed restrictions to the currently available antimalarial drugs. Thus, the search for new, effective and safe antimalarial drugs is crucial. Heterocyclic compounds, such as dihydropyrimidinone
Mem. Inst. Oswaldo Cruz. Publicado em: 18/06/2018
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2. Molecular Modeling, Structural Analysis and Evaluation of 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase (DXR) as a Putative Drug Target For Theileria Parva
ABSTRACT The apicomplexan parasite Theileria parva, the causative agent of ECF, is an important pathogen affecting both domestic and wild animals, causing major economic losses in the world. Problems such as high cost of drugs, development of resistance, and absence of effective vaccines prevent effective combating of the pathogen. Thus, it is necessary to e
Braz. arch. biol. technol.. Publicado em: 14/06/2018
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3. Non-clinical studies required for new drug development - Part I: early in silico and in vitro studies, new target discovery and validation, proof of principles and robustness of animal studies
This review presents a historical overview of drug discovery and the non-clinical stages of the drug development process, from initial target identification and validation, through in silico assays and high throughput screening (HTS), identification of leader molecules and their optimization, the selection of a candidate substance for clinical development, a
Braz J Med Biol Res. Publicado em: 24/10/2016
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4. Screening of ferulic acid related compounds as inhibitors of xanthine oxidase and cyclooxygenase-2 with anti-inflammatory activity
Abstract The ferulic and gallic acid related compounds from natural origin were studied against xanthine oxidase and cyclooxygenase-2 along with their anti-inflammatory activity. The compounds gallic acid, ferulic acid, caffeic acid and p-coumaric acid revealed promising anti-inflammatory activity (30–40% TNF-α and 60–75% IL-6 inhibitory activity at 10
Rev. bras. farmacogn.. Publicado em: 2016-02
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5. In silico Antibacterial Activity Modeling Based on the TOMOCOMD-CARDD Approach
In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteria has lost much of its momentum and health professionals are grasping for solutions to deal with the unprecedented resistance levels. As a result, there is an urgent need for a concerted effort towards the development of new antimicrobial drugs to stay ahead i
J. Braz. Chem. Soc.. Publicado em: 2015-06
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6. Structure-based drug design studies of the interactions ofent-kaurane diterpenes derived from Wedelia paludosa with the Plasmodium falciparumsarco/endoplasmic reticulum Ca2+-ATPase PfATP6
Malaria is responsible for more deaths around the world than any other parasitic disease. Due to the emergence of strains that are resistant to the current chemotherapeutic antimalarial arsenal, the search for new antimalarial drugs remains urgent though hampered by a lack of knowledge regarding the molecular mechanisms of artemisinin resistance. Semisynthet
Mem. Inst. Oswaldo Cruz. Publicado em: 2015-04
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7. Biotechnology of polyketides: new breath of life for the novel antibiotic genetic pathways discovery through metagenomics
The discovery of secondary metabolites produced by microorganisms (e.g., penicillin in 1928) and the beginning of their industrial application (1940) opened new doors to what has been the main medication source for the treatment of infectious diseases and tumors. In fact, approximately 80 years after the discovery of the first antibiotic compound, and despit
Braz. J. Microbiol.. Publicado em: 2013-12
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8. Planejamento de inibidores das enzimas diidroorotato desidrogenase de Trypanosoma cruzi e Leishmania major / Design of inhibitors for dihydroorotate dehydrogenase from Trypanosoma cruzi and Leishmania major
Dihydroorotate dehydrogenase (DHODH) catalyses the conversion of dihydroorote to orotate, the fourth step and only redox reaction in the de novo pyrimidine biosynthetic pathway. DHODH has been exploited as a validated target for therapy against proliferative and parasitic diseases, and in particular, has been considered to be an attractive target for drug de
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 25/04/2012
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9. Modelagem molecular, síntese e avaliação da atividade biológica de potenciais antineoplásicos com a proteína hnRNP K e culturas de células tumorais / Molecular modeling, synthesis and biological evaluation of potential antineoplastics with hnRNP K and tumoral cell lines
A proteína hnRNP K é conhecida por seu papel nos múltiplos processos que compõe a expressão gênica, incluindo funções nos estágios de splicing, transcrição e tradução, desempenhadas, principalmente, através da ligação de seus domínios KH a nucleotídeos. A ativação inadequada da hnRNP K tem relação direta com a gênese de alguns tipos de
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 23/09/2011
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10. Mecanismos intraflagelares de transporte e trânsito de proteínas: uma abordagem pós-genômica e computacional de caracterização da virulência flagelar em Leishmania spp. / Intraflagelares mechanisms of transport and transit proteins: a post-genomics and computational characterization of virulence flagellar Leishmania spp.
Leishmania are flagellated protozoa that cause a main neglected diseasease, collectively known as leishmaniases, posing a constant challenge for the control and prevention of the disease due to the wide-world distribution and prevalence of these parasites. As an insinuating pathogen, Leishmania has a specialized organelle for motility, the flagellum, which i
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 12/01/2011
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11. Identification studies of possible targets for azomethinic or oxadiazolinic nitrocompounds with antifungal and anti-T. cruzi activity / Estudos de identificação de possíveis alvos para nitro-compostos azometínicos ou oxadiazolínicos com atividade antifúngica e anti-T. cruzi
This study had as objective the study of Tridimensional Quantitative Structure-Activity Relationships, 3D QSAR, and the identification of potential targets for 5-nitro-heterocyclic compounds with azomethynic or oxadiazolynic structures presenting dual antifungal and anti-T. cruzi bioactivity, aiming the discovery of new compounds to be used as possible drug
Publicado em: 2009
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12. Predicting Drug–Drug Interactions: An FDA Perspective
Pharmacokinetic drug interactions can lead to serious adverse events, and the evaluation of a new molecular entity’s drug–drug interaction potential is an integral part of drug development and regulatory review prior to its market approval. Alteration of enzyme and/or transporter activities involved in the absorption, distribution, metabolism, or excreti
Springer US.