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Molecular Modeling in Drug Design

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ISBN: 9783038976141 Year: Pages: 220 DOI: 10.3390/books978-3-03897-615-8 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General) --- Science (General)
Added to DOAB on : 2019-04-05 10:34:31
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Abstract

This book is a printed edition of the Special Issue Molecular Modeling in Drug Design that was published in Molecules

Keywords

hyperlipidemia --- squalene synthase (SQS) --- molecular modeling --- drug discovery --- Traditional Chinese Medicine --- molecular dynamics simulation --- biophenols --- natural compounds --- amyloid fibrils --- Alzheimer’s disease --- ligand–protofiber interactions --- adhesion --- FimH --- rational drug design --- molecular dynamics --- molecular docking --- ligand binding --- EphA2-ephrin A1 --- PPI inhibition --- interaction energy --- in silico screening --- adenosine --- boron cluster --- adenosine receptors --- AR ligands --- aggregation --- promiscuous mechanism --- human ecto-5?-nucleotidase --- virtual screening --- enzymatic assays --- turbidimetry --- dynamic light scattering --- docking --- solvent effect --- binding affinity --- scoring function --- molecular dynamics --- target-focused pharmacophore modeling --- density-based clustering --- structure-based drug design --- AutoGrid --- grid maps --- probe energies --- method development --- steered molecular dynamics --- all-atom molecular dynamics simulation --- resultant dipole moment --- mechanical stability --- protein-peptide interactions --- molecular dynamics --- proteins --- molecular recognition --- protein protein interactions --- artificial intelligence --- deep learning --- neural networks --- property prediction --- quantitative structure-activity relationship (QSAR) --- quantitative structure-property prediction (QSPR) --- de novo design --- adenosine receptor --- metadynamics --- extracellular loops --- allosterism --- molecular dynamics --- cosolvent molecular dynamics --- drug design --- fragment screening --- docking

The Impact of Caffeine and Coffee on Human Health

Authors: ---
ISBN: 9783039218349 9783039218356 Year: Pages: 322 DOI: 10.3390/books978-3-03921-835-6 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Biology --- Nutrition and Food Sciences
Added to DOAB on : 2020-01-07 09:21:22
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Abstract

The purpose of this Special Issue is to provide a thorough and up-to-date presentation of research investigating the impact of coffee and/or caffeine intake on various health outcomes. Areas of interest include, but are not limited to, the following topics: Human clinical trials of coffee or caffeine use in relation to disease or intermediate phenotypes. Epidemiological studies of habitual coffee or caffeine intake in relation to human health, among the general public, as well as, among special populations (i.e., children, pregnant women, diabetics, cancer patients, hypertensives, etc.). Mechanisms of action of nutrients and other bioactive components of coffee/caffeine. Studies integrating genetic or physiological markers of coffee/caffeine intake to investigations of coffee and health.

Keywords

accidental death --- caffeine --- caffeine intoxication --- intoxication --- Suicide --- HIV-HCV co-infection --- liver fibrosis --- coffee --- alcohol consumption --- coffee --- tea --- European Prospective Investigation into Cancer and Nutrition --- 24-h dietary recall --- whole-blood --- mRNA --- transcriptomics --- gene expression --- coffee --- the Norwegian Women and Cancer Cohort (NOWAC) --- caffeine --- myocardial perfusion --- coronary artery disease --- adenosine --- regadenoson --- dipyridamole --- caffeine intake --- assisted reproduction techniques --- risk factors --- implantation --- clinical pregnancy --- live birth --- epidemiology --- bias --- causation --- coffee --- pregnancy --- coffee --- depression --- cohort study --- Mendelian Randomization --- coffee --- caffeine --- behavior --- causality --- genetic epidemiology --- epidemiological methods --- cardiovascular disease --- coffee consumption --- gene-diet interaction --- longevity --- NADH dehydrogenase --- polymorphism --- serum chloride levels --- CYP1A2 --- ADORA2A --- time trial performance --- caffeine metabolism --- pharmacological ergogenic aid --- polymorphism --- anxiety --- ergogenic --- adenosine receptor --- cytochrome P450 --- caffeine --- pharmacogenomics --- coffee --- caffeine --- chlorogenic acids --- phenolic --- cognition --- cognitive --- mood --- age --- sex --- caffeine --- wine --- chocolate --- aging --- cognition --- adult --- coffee --- hearing --- protection --- tinnitus --- Caffeine --- placebo --- sport --- exercise --- health --- expectancy --- cognitions --- caffeine --- coffee --- systematic review --- pregnancy --- safety --- individual responses --- ergogenic aid --- supplement --- did not respond --- responders --- n/a --- caffeine --- coffee --- tea --- soda --- energy drinks --- mate --- guidelines --- country --- consumption --- population --- public policy --- coffee --- caffeine --- lipids --- biomarkers --- trial --- lysophosphatidylcholine --- lipidomics --- n/a

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MDPI - Multidisciplinary Digital Publishing Institute (2)


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CC by-nc-nd (2)


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english (2)


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2019 (2)