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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: English
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

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

Chemical Biology of Sterols, Triterpenoids and Other Natural Products: A Themed Issue in Honor of Professor W. David Nes on the Occasion of His 65th Birthday

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ISBN: 9783038974161 9783038974178 Year: Pages: 256 DOI: 10.3390/books978-3-03897-417-8 Language: English
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Science (General) --- Biology --- Biochemistry
Added to DOAB on : 2019-06-26 08:44:06
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Sterols and other isoprenoids are of great interest for their molecular structure and function in cell architecture and evolution, as well as for their importance in medicine and agriculture. Molecules’ 2019 Festschrift Special Issue in honor of the 65th birthday of Prof. W. David Nes, an internationally recognized chemical biologist and recipient of the George Schroepher medal for sterol research, focuses on recent developments in the chemistry, biosynthesis, and function of these polycyclic natural products. This volume of Molecules contains 16 leading-edge review articles and original research contributions from an international cast of scientists. This volume is grouped into three sections: (i) isoprenoid metabolome and diversity, (ii) clinical evaluation of sterol and triterpene structures and biosynthesis, and (iii) methods and synthesis of steroids and other compounds. The volume will be a valuable reference tool for those who study medicinal chemistry, protein chemistry, and biochemistry of isoprenoid lipids.

Keywords

Zingiber officinale --- gingerols --- cytotoxic activity --- oleanolic acid --- high-fat high-carbohydrate diet --- pre-diabetes --- glucose homeostasis --- insulin resistance --- atherosclerosis --- ROS --- HUVECs --- LOX-1 --- alkaloid --- granatane --- N-methylcadaverine --- N-methylpiperidine. reductive deamination --- Mucorales --- Rhizopus arrhizus --- sterol pattern --- antifungal effectivity --- gas chromatography-mass spectrometry (GC-MS) --- posaconazole --- sterol biosynthesis --- sterol 14?-demethylase --- sterol C24-methyltransferase --- mechanism-based inactivators --- antifungals --- azoles --- antiparasitic drugs --- human African trypanosomiasis --- Chagas disease --- synthesis --- squalene cyclase --- cycloartenol synthase --- triterpene --- fern --- Polystichum --- terpene --- isoprenoid --- divalent metal co-factor ligation --- antioxidant --- cholesterol --- degeneration --- oxysterol --- retina --- Smith-Lemli-Opitz syndrome --- algal sterols --- ergosterol biosynthesis --- infectious disease --- lipidomics --- oxyphytosterol --- pharmacognosy --- phytosterol --- sterolomics --- lupeol --- keratinocytes --- fibroblasts --- wound healing --- cell migration --- UV-radiation --- ZnO --- toxicity --- sterol content --- cholesterol --- leishmania --- solanaceae --- withanolides --- aurelianolides --- phytosterols --- mesocarp --- oilseed --- maturity --- pod-blast --- ?-tocopherol --- oil bodies --- campesterol --- stigmasterol --- ?-sitosterol --- sterol --- C4-demethylation complex (C4DMC) --- 4-methylsterol --- hormone --- steroid --- development --- genetic disease --- bile alcohol --- cholestanoic acid --- oxysterol --- sterolomics --- enzyme-assisted derivatization --- electrospray ionization-mass spectrometry --- Girard reagent --- n/a

Self-Organizing Nanovectors for Drug Delivery

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ISBN: 9783039284283 / 9783039284290 Year: Pages: 186 DOI: 10.3390/books978-3-03928-429-0 Language: eng
Publisher: MDPI - Multidisciplinary Digital Publishing Institute
Subject: Medicine (General) --- Therapeutics
Added to DOAB on : 2020-06-09 16:38:57
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Nanomedicine represents one of the most investigated areas in the last two decades in the field of pharmaceutics. Several nanovectors have been developed and a growing number of products have been approved. It is well known that many biomaterials are able to self-organize under controlled conditions giving rise nanostructures. Polymers, lipids, inorganic materials, peptides and proteins, and surfactants are examples of such biomaterials and the self-assembling property can be exploited to design nanovectors that are useful for drug delivery. The self-organization of nanostructures is an attractive approach to preparing nanovectors, avoiding complex and high-energy-consuming preparation methods, and, in some cases, facilitating drug loading procedures. Moreover, preparations based on these biocompatible and pharmaceutical grade biomaterials allow an easy transfer from the lab to the industrial scale. This book reports ten different works, and a review, aiming to cover multiple strategies and pharmaceutical applications in the field of self-organizing nanovectors for drug delivery.

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