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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

Polymeric Systems as Antimicrobial or Antifouling Agents

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ISBN: 9783039284566 / 9783039284573 Year: Pages: 400 DOI: 10.3390/books978-3-03928-457-3 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Social Sciences --- Sociology
Added to DOAB on : 2020-06-09 16:38:57
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Abstract

The rapid increase in the emergence of antibiotic-resistant bacterial strains, combined with a dwindling rate of discovery of novel antibiotic molecules, has created an alarming issue worldwide. Although the occurrence of resistance in microbes is a natural process, the overuse of antibiotics is known to increase the rate of resistance evolution. Under antibiotic treatment, susceptible bacteria inevitably die, while resistant microorganisms proliferate under reduced competition. Therefore, the out-of-control use of antibiotics eliminates drug-susceptible species that would naturally limit the expansion of resistant species. In addition, the ability of many microbial species to grow as a biofilm has further complicated the treatment of infections with conventional antibiotics. A number of corrective measures are currently being explored to reverse or slow antibiotic resistance evolution, Among which one of the most promising solutions is the development of polymer-based antimicrobial compounds. In this Special Issue, different polymer systems able to prevent or treat biofilm formation, including cationic polymers, antibacterial peptide-mimetic polymers, polymers or composites able to load and release bioactive molecules, and antifouling polymers able to repel microbes by physical or chemical mechanisms are reported. Their applications in the design and fabrication of medical devices, in food packaging, and as drug carriers is investigated.

Keywords

cationic polymers --- imidization --- quaternization --- antimicrobial properties --- hemolytic activity --- coatings from nanoparticles --- biocompatible polymer --- antimicrobial polymer --- dynamic light scattering --- coatings wettability --- microbicidal coatings --- bacteria viability --- bactericidal coatings --- Escherichia coli --- Staphylococcus aureus --- Acinetobacter baumannii --- multidrug-resistant --- antimicrobial peptide --- antibiofilm activity --- physiological salt --- biofilm --- anti-biofilm surface --- surface functionalization --- ?-chymotrypsin --- proteinase --- antimicrobial polymers --- quaternary ammonium --- 2-hydroxyethyl methacrylate --- thermal stability --- polymers --- antibacterial --- drug delivery --- periodontitis --- periodontal biofilms --- polyamide 11 --- antibacterial --- polymeric biocide --- thermal stability --- biofilm --- antifouling --- copper paint --- additives --- biofilm --- lipopeptides --- biofilm --- persister cells --- ocular infections --- biofilm on contact lenses --- cuprous oxide nanoparticles --- linear low-density polyethylene --- composites --- adhesives --- antibacterial activity --- water disinfection --- active packaging --- antimicrobial peptides --- food shelf-life --- foodborne pathogens --- plastic materials --- antibacterial peptides --- halictine --- circular dichroism --- fluorescence --- infrared spectroscopy --- segmented polyurethanes --- polyethylene glycol --- microbial biofilm --- antifouling materials --- medical device-related infections --- wound dressings --- additive manufacturing --- antibacterial polymers --- biocompatible systems --- drug delivery systems --- 3D printing --- amorphous materials --- ordered mesoporous silica --- sol-gel preparation --- drug carrier --- multifunctional hybrid systems --- olive mill wastewater --- antibacterial properties --- layered double hydroxides --- bionanocomposites --- acrylates --- antibacterial activity --- copolymerization --- polymeric films --- polymerizable quaternary ammonium salts --- quaternary ammonium salts --- UV-induced polymerization --- antimicrobial resistance --- antimicrobial polymers --- ESKAPE pathogens --- anti-biofilm surfaces --- polymeric surfaces --- biofilm methods --- biofilm analysis --- biofilm devices --- n/a

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