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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

Arthropod Venom Components and Their Potential Usage

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ISBN: 9783039285402 9783039285419 Year: Pages: 404 DOI: 10.3390/books978-3-03928-541-9 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Public Health --- Medicine (General)
Added to DOAB on : 2020-04-07 23:07:09
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Abstract

Thousands of arthropod species, ranging from arachnids (spiders and scorpions) to hymenopterans (ants, bees, and wasps) and myriapods (centipedes), are venomous and use their venoms for both defense and predation. These venoms are invariably harmful to humans, and some may cause serious injuries, e.g., those from scorpions, spiders, and wasps. Arthropods’ venoms are also known as rich sources of biologically active compounds and have attracted the attention of toxin researchers for years. In this century, venom component analysis has progressed considerable due to the advances in analytical techniques, in particular, mass spectrometry and next-generation deep (DNA and RNA) sequencing. As such, proteomic and peptidomic analyses using LC–MS have enabled the full analysis of venom components, revealing a variety of novel peptide and protein toxins sequences and scaffolds, potentially useful as pharmacological research tools and for the development of highly selective peptide ligands and therapeutic leads, like chlorotoxin. Due to their specificity for numerous ion-channel subtypes, including voltage- and ligand-gated ion channels, arthropod neurotoxins have been investigated to dissect and treat neurodegenerative diseases and control epileptic syndromes. This Special Issue collects information on such progress, encouraging contributions on the chemical and biological characterization of venom components, not only peptides and proteins, but also small molecules, their mechanisms of action, and the development of venom-derived peptide leads.

Keywords

ant --- venom --- mass spectrometry analysis --- pilosulin-like peptide --- phospholipases D --- metalloproteases --- Loxosceles spp. --- recombinant toxins --- hybrid immunogen --- neutralizing antibodies --- antivenoms --- LyeTxI-b --- Staphylococcus aureus --- keratitis --- AMP --- mastoparan --- Acinetobacter baumannii --- stent --- cantharidin --- blister beetle --- Berberomeloe majalis --- nematicide --- ixodicide --- antifeedant --- scorpion venom --- insecticidal peptide --- mass spectrometric analysis --- de novo sequencing --- Centruroides limpidus Karch --- proteome --- scorpion --- transcriptome --- venom toxicity --- brown spider --- venom --- Loxosceles --- toxins --- biotools --- drug targets --- novel therapeutics --- spider toxin --- directed disulfide bond formation --- Nav channel activity --- Nav1.7 --- pain target --- automated patch-clamp --- bee venom --- alternative treatment --- skin --- cutaneous disease --- mechanism --- chemotherapy --- cold allodynia --- mechanical allodynia --- melittin --- neuropathic pain --- oxaliplatin --- natural antibiotics --- piperidine heterocyclic amines --- industrial biotechnology --- LTQ Orbitrap Hybrid Mass Spectrometer --- myrmecology --- venom --- pain --- ants --- wasps --- bees --- Hymenoptera --- envenomation --- toxins --- peptides --- pharmacology --- Dinoponera quadriceps --- Formicidae --- Hymenoptera venom --- proteomics --- venom allergens --- ICK-like toxins --- melittin --- insect immune system --- apoptosis --- heart contractility --- Tenebrio molitor --- bee venom --- bioinformatics --- computational docking --- homology modelling --- ion channel structure --- protein–peptide interactions --- tertiapin --- venom peptides --- virtual screening --- small hive beetle --- solitary wasp --- venom --- antimicrobial peptide --- linear cationic ?-helical peptide --- amphipathic ?-helix structure --- channel-like pore-forming activity --- antimicrobial peptide --- venom --- arthropod --- malaria --- Chagas disease --- human African trypanosomiasis --- leishmaniasis --- toxoplasmosis --- venom peptides --- FMRF-amide --- insect neurotoxin --- protons --- pH regulation --- acid-sensing ion channels --- acid-gated currents --- chronic pain --- ICK peptide --- knottins --- NaV --- spider venom --- voltage-gated sodium channel --- n/a

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MDPI - Multidisciplinary Digital Publishing Institute (2)


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english (2)


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