3D QSAR and Docking Study of Gliptin Derivatives as DPP-IV Inhibitors.

3D QSAR and Docking Study of Gliptin Derivatives as DPP-IV Inhibitors. Comb Chem High Throughput Screen. 2013 Jan 9; Authors: Agrawal R, Jain P, Dikshit SN, Bahare RS Abstract The article describes the development of a robust pharmacophore model and the investigation of structure activity relationship analysis of 46 xanthine derivatives reported for DPP-IV inhibition using PHASE module of Schrodinger software. The present works also encompass molecular interaction of 46 xanthine ligand through maestro 8.5 software. The QSAR study comprises AHHR.7 pharmacophore hypothesis, which elaborates the three points, e.g. one hydrogen bond acceptor (A), two Hydrophobic (H) and one aromatic rings (R). The discrete geometries as pharmacophoric feature was developed and the generated pharmacophore model was used to derive a predictive atom-based 3D QSAR model for the studied data set. The obtained 3D QSAR model has an excellent correlation coefficient value (r2= 0.9995) along with good statistical significance as shown by high Fisher ratio (F= 8537.4). The model also exhibits good predictive power confirmed by the high value of cross validated correlation coefficient (q2 = 0.6919). The QSAR model suggests that hydrophobic and character is crucial for the DPP-IV inhibitory activity exhibited by these compounds and inclusion of hydrophobic substituents will enhance the DPP-IV inhibition. In addition to the hydrophobic character, electron withdrawing groups positively contrib...
Source: Combinatorial Chemistry and High Throughput Screening - Category: Chemistry Authors: Tags: Comb Chem High Throughput Screen Source Type: research

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DiscussionThe interventions of education and medication alerts resulted in a significant increase in the percentage of patients receiving appropriate doses of dilTIAZem and a nonsignificant decrease in the incidence of hypotension. This process-oriented intervention resulted in an improvement in appropriate dilTIAZem doses at our site. Rate control was not statistically significantly different between the 2 groups. Long-term sustainability of this intervention requires further study.
Source: Journal of Emergency Nursing - Category: Nursing Source Type: research
ConclusionsVitamin D insufficiency was prevalent in both newly diagnosed axSpA patients and healthy controls. There was no association between vitamin D and pain and disease activity in the newly diagnosed axSpA patients. Monitoring vitamin D levels is important and early intervention for vitamin D insufficiency is needed, especially in female patients.
Source: International Journal of Nursing Sciences - Category: Nursing Source Type: research
ConclusionVacuum assisted dressing is more effective than traditional wound dressing in wound healing of open fractures.
Source: International Journal of Orthopaedic and Trauma Nursing - Category: Nursing Source Type: research
This study aims to reflect on the process of adoption of the preprints publication model, briefly delimiting its history and current use by the national and the international scientific community. Departing from the literature and a consultation of preprint repositories, this reflection intends to highlight the main challenges that preprint implementation will face in the Nursing area, along with its specificities. While considering its benefits for scientific dissemination, this study points out the difficulties that may arise from the implementation of mostly north-American science models in a peripheral country such as ...
Source: Revista da Escola de Enfermagem da USP - Category: Nursing Source Type: research
RESUMO Objetivo Identificar na literatura a avalia ção da qualidade dos serviços de Atenção Primária à Saúde sob a ótica de cuidadores de crianças por meio da aplicação do PCATool, versão infantil. Método Revisão integrativa realizada nas bases de dados MEDLINE, CINAHL, LILACS, BDENF e Web of Science. Resultados Foram selecionados 17 artigos. Todos os estudos incluídos eram descritivos (100%) e possuíam nível de evidência IV (100%). O componente grau de afiliação (média=7,...
Source: Revista da Escola de Enfermagem da USP - Category: Nursing Source Type: research
CONCLUSIONS: Neonatal screening with the red reflex is not sufficient to detect intraocular disease. A normal neonatal red reflex does no exclude intraocular disease. It has a specificity of nearly 90%, but its sensitivity is only 56%. Most retinal haemorrhages are undiagnosed as they cannot be detected with a red reflex. PMID: 31826811 [PubMed - as supplied by publisher]
Source: Archivos de la Sociedad Espanola de Oftalmologia - Category: Opthalmology Tags: Arch Soc Esp Oftalmol Source Type: research
Reaction to claims of study misconduct have dominated the press and social media since the report dropped earlier this week.Medscape Medical News
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At least 1,300 people have died from the flu so far this season, according to a preliminary estimate released Friday by the US Centers for Disease Control and Prevention.
Source: CNN.com - Health - Category: Consumer Health News Source Type: news
Researchers have developed a self-cleaning plastic wrap that repels bacteria -- and could be used to prevent the transfer of antibiotic resistant superbugs, and other forms of dangerous bacteria.
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There is evidence that an ancient Chinese form of martial arts improves your mind and body, and may even contribute to a longer life.
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