Considering Drug Metabolism and Molecular Complexity in Drug Design
نویسندگان
چکیده
منابع مشابه
Considering Drug Metabolism and Molecular Complexity in Drug Design
In the last years, considerable progress has been made concerning efficient drug design by in silico adapting drug molecule candidates to known binding sites that had been spatially elucidated by methods of structural biology. This allows identification of suitable ligands with regard to both geometry of the binding pocket and affinity as deduced from knowledge of docking points and energy calc...
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Molecular dynamics (MD) simulations are useful tools for structure-based drug design. We review recent publications in which explicit solvent MD was used at the initial or final stages of high-throughput docking campaigns. In some cases, MD simulations of the protein target have been carried out before docking to generate a conformer of the protein which differs from the available crystal struc...
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Orally delivered small-molecule therapeutics are metabolized in the liver and intestine by phase I and phase II drug-metabolizing enzymes (DMEs), and transport proteins coordinate drug influx (phase 0) and drug/drug-metabolite efflux (phase III). Genes involved in drug metabolism and disposition are induced by xenobiotic-activated nuclear receptors (NRs), i.e. PXR (pregnane X receptor) and CAR ...
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Fragment-based drug discovery is a powerful and now widely used approach both in academia and industry to create novel high quality drug like molecules (Blundell et al., 2002; Murray & Rees (2009); Erlanson et al., 2016). This approach relies on screening a library consisting of small molecules (150-300 Da) against a target protein, using a variety of biochemical, biophysical and also structura...
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Genomic variation largely explains the differences in an individual’s response to drug treatments. A field of genomic medicine focuses on the identification of genetic polymorphisms and gene mutations involved in the development and progression of disease. Another part focuses on the development of genetic tests to accompany medical prescriptions, to predict how certain patients respond to ther...
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ژورنال
عنوان ژورنال: Novel Approaches in Drug Designing & Development
سال: 2017
ISSN: 2575-8942
DOI: 10.19080/napdd.2017.02.555596