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Drug Repositioning: Current Advances and Future Perspectives

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Book Series: Frontiers Research Topics ISSN: 16648714 ISBN: 9782889456963 Year: Pages: 153 DOI: 10.3389/978-2-88945-696-3 Language: English
Publisher: Frontiers Media SA
Subject: Science (General) --- Therapeutics
Added to DOAB on : 2019-01-23 14:53:43
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Drug repositioning is the process of identifying new indications for existing drugs. At present, the conventional de novo drug discovery process requires an average of about 14 years and US$2.5 billion to approve and launch a drug. Drug repositioning can reduce the time and cost of this process because it takes advantage of drugs already in clinical use for other indications or drugs that have cleared phase I safety trials but have failed to show efficacy in the intended diseases. Historically, drug repositioning has been realized through serendipitous clinical observations or improved understanding of disease mechanisms. However, recent technological advances have enabled a more systematic approach to drug repositioning. This eBook collects 16 articles from 112 authors, providing readers with current advances and future perspectives of drug repositioning.

Molecular Modeling in Drug Design

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ISBN: 9783038976141 Year: Pages: 220 DOI: 10.3390/books978-3-03897-615-8 Language: eng
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

New Approaches for the Discovery of Pharmacologically-Active Natural Compounds

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ISBN: 9783039211043 / 9783039211050 Year: Pages: 158 DOI: 10.3390/books978-3-03921-105-0 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Medicine (General) --- Therapeutics
Added to DOAB on : 2019-08-28 11:21:27
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A major source of active compounds, natural products from different sources supply a large variety of molecules that have been approved for clinical use or used as the starting points of optimization programs. This book features nine papers (eight full articles and one review paper) written by more than 45 scientists from around the world. These papers illustrate the development and application of a broad range of computational and experimental techniques applied to natural product research. On behalf of the contributors to the book, our hope is that the research presented here contributes to advancements in the field, and encourages multidisciplinary teams, young scientists, and students to further advance in the discovery of pharmacologically-active natural compounds

Marine Bioactive Peptides: Structure, Function, and Therapeutic Potential

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ISBN: 9783039215324 / 9783039215331 Year: Pages: 442 DOI: 10.3390/books978-3-03921-533-1 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Biology
Added to DOAB on : 2019-12-09 11:49:16
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This Special Issue Book, “Marine Bioactive Peptides: Structure, Function, andTherapeutic Potential"" includes up-to-date information regarding bioactivepeptides isolated from marine organisms. Marine peptides have been found invarious phyla, and their numbers have grown in recent years. These peptidesare diverse in structure and possess broad-spectrum activities that have greatpotential for medical applications. Various marine peptides are evolutionaryancient molecular factors of innate immunity that play a key role in host defense.A plethora of biological activities, including antibacterial, antifungal, antiviral,anticancer, anticoagulant, endotoxin-binding, immune-modulating, etc., makemarine peptides an attractive molecular basis for drug design. This Special IssueBook presents new results in the isolation, structural elucidation, functionalcharacterization, and therapeutic potential evaluation of peptides found inmarine organisms. Chemical synthesis and biotechnological production of marinepeptides and their mimetics is also a focus of this Special Issue Book.

Keywords

sea cucumber --- ACE-inhibitory peptide --- molecular docking --- structure-activity relationship --- plastein reaction --- Gracilariopsis lemaneiformis --- ACE-inhibitory activity --- peptide --- molecular docking --- SHRs --- prostate cancer --- Anthopleura anjunae oligopeptide --- DU-145 cells --- PI3K/AKT/mTOR signaling pathway --- cod skin --- NA-inhibitory peptide --- influenza virus --- neuraminidase --- molecular docking --- adsorption --- host defense peptide --- antimicrobial peptide --- anti-LPS factor --- host?microbe relationship --- functional diversity --- invertebrate immunity --- crustacean --- antimicrobial activity --- antimicrobial peptide --- polychaeta --- innate immunity --- BRICHOS domain --- recombinant peptide --- ?-helix --- Rana-box --- nuclear magnetic resonance (NMR) --- antimicrobial peptide --- cytotoxicity --- ?-hairpin --- polyphemusins --- tachyplesins --- cell death --- signaling pathways --- Neptunea arthritica cumingii --- multi-functional peptides --- antioxidant activity --- ACE-inhibitory activity --- anti-diabetic activity --- Arenicola marina --- antimicrobial peptides --- arenicin --- complement --- C3a --- acid-sensing ion channel --- animal models --- pain relief --- toxin --- Ugr 9-1 --- APETx2 --- hairtail (Trichiurus japonicas) --- muscle --- peptide --- antioxidant activity --- half-fin anchovy hydrolysates --- Maillard reaction products --- antibacterial peptide --- identification --- self-production of hydrogen peroxide --- membrane damage --- Perinereis aibuhitensis --- decapeptide --- lung cancer --- cell proliferation --- apoptosis --- conotoxins --- conopeptides --- computational studies --- molecular dynamics --- machine learning --- docking --- review --- drug design --- ion channels --- Conus --- conotoxin --- transcriptome sequencing --- phylogeny --- venom duct --- abalone --- peptide --- vasculogenic mimicry --- metastasis --- MMPs --- HIF-1? --- dexamethasone --- myotube atrophy --- protein synthesis --- proteolytic system --- Pyropia yezoensis peptide --- PYP15 --- QAGLSPVR --- antihypertensive effect --- Caco-2 cell monolayer --- transport routes --- oyster zinc-binding peptide --- peptide-zinc complex --- caco-2 cells --- intestinal absorption --- zinc bioavailability --- Chlorella pyrenoidosa protein hydrolysate (CPPH) --- Chlorella pyrenoidosa protein hydrolysate-calcium chelate (CPPH-Ca) --- calcium absorption --- gene expression --- gut microbiota --- cone snails --- conotoxins --- ion channels --- function --- structure --- marine peptides --- arenicin-1 --- molecular symmetry --- structure–activity relationship --- antibacterial --- cytotoxic --- chemical synthesis --- molecular dynamics --- tilapia --- HUVEC --- angiotensin II --- NF-?B --- Nrf2 --- endothelial dysfunction --- conotoxin --- cone snail --- Conus --- Conus ateralbus --- Kalloconus --- n/a

Role of Natural Compounds in Inflammation and Inflammatory-Related Diseases

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ISBN: 9783039215522 / 9783039215539 Year: Pages: 174 DOI: 10.3390/books978-3-03921-553-9 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General)
Added to DOAB on : 2019-12-09 11:49:15
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Abstract

The papers reported here will contribute to proposing new insights into the mechanisms of several conditions, as well as suggesting new diagnostic alternatives and therapeutic targets in widespread pathologies such inflammation and inflammatory-based diseases. The discovery of the new is, as always, anchored in recourse to the old.

Biological Potential and Medical Use of Secondary Metabolites

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ISBN: 9783039211876 / 9783039211883 Year: Pages: 284 DOI: 10.3390/books978-3-03921-188-3 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General)
Added to DOAB on : 2019-08-28 11:21:27
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Many macro and micro species, from terrestrial and aquatic environments, produce structurally unique compounds and, in many countries, still are the primary sources of medicines. In fact, secondary metabolites are an important source of chemotherapeutic agents but are also lead compounds for synthetic modification and the optimization of biological activity. Therefore, the exploitation of secondary metabolites, or their inspired synthetic compounds, offers excellent opportunities for the pharmaceutical industry. This Medicines Special Issue focuses on the great potential of secondary metabolites for therapeutic application. The Special Issue contains 16 articles reporting relevant experimental results, and an overview of bioactive secondary metabolites, their biological effects, and new methodologies that improve and accelerate the process of obtained lead compounds with regard to new drug development. We would like to thank all 83 authors, from all over the world, for their valuable contributions to this Special Issue.

Keywords

Juniperus --- secondary metabolites --- diterpenes --- flavonoids --- lignans --- cytotoxic --- antitumor --- antibacterial --- amentoflavone --- deoxypodophyllotoxin --- frankincense --- Boswellia --- cembranoids --- cneorubenoids --- boswellic acids --- molecular docking --- Scabiosa --- flavonoids --- iridoids --- pentacyclic triterpenoids --- antioxidant --- anti-inflammatory --- antibacterial --- anticancer --- Cordyceps militaris --- xanthine oxidase --- antioxidant --- antibacterial --- cordycepin --- GC-MS --- Artemisia species --- Artemisia vachanica --- artemisinin --- HPLC-PAD --- Tajikistan --- Malus x domestica --- Tuscany --- ancient varieties --- nutraceutics --- antioxidants --- polyphenols --- sugars --- pectin --- defensins --- secondary metabolites --- plant defense --- antimicrobial and anticancer activity --- medicine --- innate immunity --- cannabis --- cannabinoids --- therapeutics --- toxicology --- analytical determination --- legalization --- natural products --- biosynthetic gene clusters --- secondary metabolites --- antiSMASH --- Mitragyna speciosa --- kratom --- secondary metabolites --- therapeutic uses --- toxicology --- analysis --- Maytenus chiapensis --- Celastraceae --- quinonemethide triterpenoids --- pristimerin --- tingenone --- HPLC-PDA --- Ocimum sanctum --- Lamiaceae --- (-)-rabdosiin --- cytotoxic activity --- triterpenoids --- phenolic derivatives --- nanoemulsion --- essential oils --- vector control --- infectious diseases --- TCM --- phytochemistry --- LC-MS/MS --- antioxidant activity --- ABTS --- DPPH --- FRAP --- ascorbic acid --- EGCG --- total phenolics --- antimicrobial activity --- sargaquinoic acid --- sarganaphthoquinoic acid --- antiplasmodial --- malaria --- PPAR-? --- sargahydroquinoic acid --- sarganaphthoquinoic acid --- sargachromenoic acid --- inflammation --- bowel diseases --- secondary metabolites --- biological activities --- medicinal applications --- plants --- seaweeds

Isolation and Structure Elucidation of Bioactive Compounds (Dedicated to the memory of the late Professor Charles D. Hufford)

Authors: ---
ISBN: 9783038977803 9783038977810 Year: Pages: 276 DOI: 10.3390/books978-3-03897-781-0 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Chemistry (General)
Added to DOAB on : 2019-04-25 16:37:17
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We are very pleased to introduce the Book Version of our Special Issue in Molecules dedicated to the memory of the late Professor Dr. Charles D. Hufford. The issue has been a huge success, with 22 full-length peer-reviewed papers and a tribute by Professor Alice M.Clark. Authors, reviewers, and collaborators from many countries across the worldhave contributed to this endeavour, and we are truly grateful to all. This Special Issue isrepresentative of the broad impact that “Charlie” had on the field of bioactive naturalproducts. This Special Issue comprises papers from Professor Hufford’s former students,colleagues, and collaborators throughout the world who have utilized a wide array ofstate-of-the-art techniques to examine diverse natural sources to isolate and identify avariety of natural products with a wide spectrum of biological activities, including somenew microbial transformations and insights into bioactive molecules. Many new bioactive compounds are described and reported here for the first time. Bioactivities reportedinclude cytotoxicity, antimicrobial activity, anti-inflammatory activity, antileishmanialactivity, antitrypanosomal activity, antimalarial activity, analgesic activity, and beneficialliver activities, just to name a few. This Special Issue will undoubtedly have a lasting impact on the field of bioactive natural products, as exemplified by the career of Dr. Hufford.Lastly, without the timely and outstanding contributions from all of you, this Special Issue would not have been possible. We thank you all very much for your contributions and your time devoted to this Special Issue in memory of a special person. Finally, we express ourgratitude and thanks to the journal Molecules and their excellent team of expert reviewers for giving us the support and opportunity to make this Special Issue a huge success!

Keywords

fusidic acid --- Cunninghamella echinulata --- C-26-oxidation --- C-27-oxidation --- Morus alba L. --- aldose reductase inhibitor --- neuroprotective agent --- natural products --- Mitracarpus scaber Zucc. --- pentalogin --- anti-inflammatory --- MS/MS --- Il-8 --- Crinum amabile --- augustine N-oxide --- buphanisine N-oxide --- biological activities --- Cryptococcus neoformans --- cryptococcosis --- HepG2 --- Prosopis glandulosa --- prosopilosidine --- amphotericin B --- fluconazole --- resveratrol --- dietary supplement --- gastro-resistant --- microparticles --- obesity --- HPLC --- Jatropha pelargoniifolia --- alkaloids --- flavonoids --- coumarinolignans --- diterpenes --- anti-inflammatory --- analgesic --- antipyretic --- Cochlospermum vitifolium --- Cochlospermaceae --- flavonoids --- lignans --- aromatic compounds --- carotenoids --- sterols --- liver activity --- Arthrinium sp. --- chromone --- polyketide --- antioxidant activity --- Rubiaceae --- jenipapo --- HPLC-ESI-IT-MS/MS --- flavonoids glycosides --- Baccharis --- antimalarial activity --- antitrypanosomal activity --- insecticidal activity --- GC/MS --- DNA barcoding --- microscopy --- antibacterial --- channel catfish --- columnaris disease --- Flavobacterium columnare --- stilbenes --- muscadine --- pyranoanthocyanin --- anti-leishmanial activity --- Leishmania donovani --- maleimides --- cytotoxicity --- SAR --- phlorogluciniol --- acylphloroglucinol --- anti-inflammatory --- iNOS --- NF-?B --- endophytic fungi --- sesterterpene --- cytotoxic activity --- pancreatic cancer --- Stevia rebaudiana --- diterpene glycosides --- rebaudioside A isomers --- 13(S)-hydroxyatisenoic acid derivative --- iso-stevioside X-ray structure --- Litsea cubeba --- cytotoxicity --- isolation and elucidation --- lignans --- antimicrobial resistance --- multi-drug resistant (MDR) --- methicillin resistant Staphylococcus aureus (MRSA) --- Zingiber monatnum --- terpenes --- (E)-8(17),12-labdadiene-15,16-dial --- zerumbol --- microbial transformation --- hop prenylflavanone --- isoxanthohumol --- cardiomyogenesis --- factor VII --- factor X --- inflammation --- thrombosis --- vasculogenesis --- herbal medicine --- n/a --- Nemania --- Xylariaceae --- Torreya taxifolia --- plant pathogenic and endophytic fungi --- cytochalasins --- malaria --- cytotoxicity --- phytotoxicity --- acacetin 7-methyl ether --- acacetin --- monoamine oxidase-A --- monoamine oxidase-B --- molecular docking --- molecular dynamics --- neurological disorder --- Turnera diffusa

Swarm Robotics

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ISBN: 9783038979227 / 9783038979234 Year: Pages: 310 DOI: 10.3390/books978-3-03897-923-4 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Computer Science
Added to DOAB on : 2019-06-26 08:44:06
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Abstract

Collectively working robot teams can solve a problem more efficiently than a single robot, while also providing robustness and flexibility to the group. Swarm robotics model is a key component of a cooperative algorithm that controls the behaviors and interactions of all individuals. The robots in the swarm should have some basic functions, such as sensing, communicating, and monitoring, and satisfy the following properties:

Keywords

3D model identification --- shape normalization --- weighted implicit shape representation --- panoramic view --- scale-invariant feature transform --- optimization --- meta-heuristic --- parallel technique --- Swarm intelligence algorithm --- artificial flora (AF) algorithm --- bionic intelligent algorithm --- particle swarm optimization --- artificial bee colony algorithm --- swarm robotics --- search --- surveillance --- behaviors --- patterns --- comparison --- swarm behavior --- Swarm Chemistry --- self-organization --- asymmetrical interaction --- genetic algorithm --- cooperative target hunting --- multi-AUV --- improved potential field --- surface-water environment --- signal source localization --- multi-robot system --- event-triggered communication --- consensus control --- time-difference-of-arrival (TDOA) --- Cramer–Rao low bound (CRLB) --- optimal configuration --- UAV swarms --- path optimization --- multiple robots --- formation --- sliding mode controller --- nonlinear disturbance observer --- system stability --- formation control --- virtual structure --- formation reconfiguration --- multi-agents --- robotics --- unmanned aerial vehicle --- swarm intelligence --- particle swarm optimization --- search algorithm --- underwater environment --- sensor deployment --- event-driven coverage --- fish swarm optimization --- congestion control --- modular robots --- self-assembly robots --- environmental perception --- target recognition --- autonomous docking --- formation control --- virtual linkage --- virtual structure --- formation reconfiguration --- mobile robots --- robotics --- swarm robotics --- formation control --- coordinate motion --- obstacle avoidance --- n/a

Transcriptional Regulation: Molecules, Involved Mechanisms and Misregulation

Authors: ---
ISBN: 9783039212651 / 9783039212668 Year: Pages: 356 DOI: 10.3390/books978-3-03921-266-8 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Biology
Added to DOAB on : 2019-08-28 11:21:27
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Abstract

Transcriptional regulation is a critical biological process involved in the response of a cell, a tissue or an organism to a variety of intra- and extra-cellular signals. Besides, it controls the establishment and maintenance of cell identity throughout developmental and differentiation programs. This highly complex and dynamic process is orchestrated by a huge number of molecules and protein networks and occurs through multiple temporal and functional steps. Of note, many human disorders are characterized by misregulation of global transcription since most of the signaling pathways ultimately target components of transcription machinery. This book includes a selection of papers that illustrate recent advances in our understanding of transcriptional regulation and focuses on many important topics, from cis-regulatory elements to transcription factors, chromatin regulators and non-coding RNAs, other than several transcriptome studies and computational analyses.

Keywords

major depressive disorder --- glioblastoma --- differentially expressed genes --- transcriptomics --- common pathway --- mouse --- miR-25-3p --- Akt1 --- AP-2? --- promoter --- cell metabolism --- p57Kip2 --- CDKN1C --- epigenetics --- disease --- cell differentiation --- placenta --- long non-coding RNA (lncRNA) --- human --- pregnancy --- high-throughput RNA sequencing (RNA-Seq) --- transcriptome --- Rsh regulon --- Novosphingobium pentaromativorans US6-1 --- sphingomonads --- RNA-seq --- N-acyl-l-homoserine lactone --- ppGpp --- selenium --- selenocysteine --- selenoproteins --- selenocysteine insertion sequence --- nonsense-mediated decay --- G-quadruplex --- transcriptional regulation --- promoter --- CRISPR/Cas9 --- PRDM gene family --- TCGA data analysis --- somatic mutations --- transcriptome profiling --- human malignancies --- tristetraprolin (TTP) --- tumorigenesis --- posttranscriptional regulation --- adenosine and uridine-rich elements (AREs) --- circRNA-disease associations --- pathway --- heterogeneous network --- Patau Syndrome --- cytogenetics --- FOXO1 --- transcription factor --- molecular pathways --- bioinformatics --- molecular docking --- and drug design --- transcription regulation --- gene expression --- causal inference --- enhancer activity --- insect --- transcription factors --- structures and functions --- research methods --- progress and prospects --- Pax3 --- Pteria penguin (Röding, 1798) --- tyrosinase --- melanin --- RNA interference --- liquid chromatograph-tandem mass spectrometer (LC-MS/MS) --- epigenetics --- gene expression --- nutrition --- transcription --- disorders --- mechanisms --- Crassostrea gigas --- Pacific oyster --- pediveliger larvae --- bioadhesive --- transcriptome --- gene expression --- interactome --- microscopy --- fertilization --- self-incompatibility --- transcriptome --- tea --- long non-coding RNAs --- cancer --- acute leukemia --- therapeutic targets --- Adiponectin --- cancer --- Adiponectin receptors --- obesity --- inflammatory response --- inflammation --- nutritional status --- n/a

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