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Carbohydrates 2018

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ISBN: 9783039283163 9783039283170 Year: Pages: 172 DOI: 10.3390/books978-3-03928-317-0 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Chemistry (General) --- Science (General)
Added to DOAB on : 2020-04-07 23:07:09
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Abstract

This book contains original papers and reviews on carbohydrate research in medicine, authored by participants of the 29th International Carbohydrate Symposium, where this topic had a special emphasis. The focus on biological events involving carbohydrates and glycoconjugates has delivered reliable approaches for disease treatment and diagnosis. Research on carbohydrate-based compounds for therapeutic applications is illustrated in various contributions, namely those covering the development of novel agents against Alzheimer’s disease, e.g. the neuroprotective C-glucosylated flavones and the isonucleoside-based cholinesterase inhibitors. New imino sugar glucosidase inhibitors are also disclosed, a class of compounds with potential for diabetes, Gaucher disease or cancer treatment. Also the development of a useful synthetic method towards multivalent glycoclusters of biomedical interest is here highlighted. The relevance of glycomimetics in drug discovery and the progress on carbohydrates in early diagnosis and cancer treatment are reviewed. Noteworthy is the chitosan-based delivery system for drug oral administration, a new biomaterial-based approach to improve bioavailability. Another study on the conformation of Streptococcus capsular polysaccharide backbones by molecular modelling provides useful information for bacterial immunotherapeutic approaches. All original contributions and reviews clearly demonstrate the potential of glycosciences for innovation in medicinal (glyco)chemistry and pharmaceutical research.

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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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

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english (2)


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