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Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics
| Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics |
| Autore | Tutone Marco |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 online resource (387 p.) |
| Soggetto topico |
Chemistry
Research & information: general |
| Soggetto non controllato |
3CL-Pro
3D-QSAR acetylcholinesterase aging progression mechanism Alzheimer's disease aminophenylbenzamide antibody:antigen interactions antivirals binding free energies binding site binding space carbon nanotubes cholesterol computational biology consensus models COVID-19 COX-2 inhibitors deep learning diabetes docking simulations doxorubicin encapsulation drug delivery system drug discovery drug repositioning drug repositioning approaches drug repurposing drug resistance drug-resistance mutations dual mode of action dual-target lead discovery epitope binning epitope mapping epitope prediction FimH fingerprints gene expression signature genome-wide genetic and epigenetic network (GWGEN) glycoprotein D (gD) haeckelite defects HDACs hERG toxicity herpes simplex virus fusion proteins high-throughput virtual screening HIV-2 protease homology modeling hTSPO human dihydrofolate reductase immunoproteasome in silico induced structural deformations induced-fit docking inhibitors isoform-selective histone deacetylase inhibitors isomeric space ligand-based model machine learning main protease MD binding MD simulation metadynamics methotrexate molecular docking molecular dynamics molecular dynamics (MD) simulation molecular dynamics simulation molecular dynamics simulations molecular modeling MRP4 multi-modal multiple-molecule drug multiprotein inhibiting natural compounds multiscale multitargeting mutants Mycobacterium tuberculosis n/a natural compounds neurodegenerative disorders nicotinic acetylcholine receptor non-covalent inhibitors noncovalent interactions oxidative stress PF-00835231 pharmacophore model pharmacophore modeling PK11195 polypharmacology proteasome protein docking protein threading modeling proteomic signature RNA expression regulation SARS-CoV-2 skin aging SNPs sodium-glucose co-transporters 2 Src inhibitors Stone-Wales defects structural bioinformatics structural characterization systems medicine design tuberculosis urinary tract infections uropathogenic bacteria variants virtual screening |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Computational Approaches |
| Record Nr. | UNINA-9910557519403321 |
Tutone Marco
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Coumarin and Its Derivatives
| Coumarin and Its Derivatives |
| Autore | Matos Maria João |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 online resource (406 p.) |
| Soggetto topico |
Biology, life sciences
Research & information: general |
| Soggetto non controllato |
3-aroylcoumarines
4-hydroxy-7-methoxycoumarin 4-hydroxycoumarin 6'-(4-biphenyl)-β-iso-cinchonine acenocoumarol adenosine receptors analytical methods anti-HIV antibacterial activity anticancer activity anticoagulation antiplatelet activity apoptosis autophagy benzopyrones benzyl 2,3-butadienoate binding affinity bioactivity biological applications biosynthesis biotransformation calanolide A calanolides Calophyllaceae Calophyllum chalcocoumarin chalcone chalepensin chalepin charge transfer cholinesterase inhibition cholinesterases Chromobacterium violaceum complementary therapies constitutive androstane receptor coumarin coumarin dyes coumarin3-carboxamides coumarins COX Crohn's disease curcumin curcumin-coumarin hybrids dihydrocoumarin-fused dihydropyranones direct laser write docking docking simulation drug discovery dye-sensitized solar cells electrophilic compounds Escherichia coli esculetin esculin ethynylaryl ferulenol five-membered aromatic heterocycles fluorescent probes free radical polymerization furan glutathione glycyrol Glycyrrhiza uralensis human monoamine oxidases hydroxyl-modified coumarin imidazole immunoproteasome impedance aggregometry in silico studies in silico tools inflammation inflammatory bowel disease intestinal inflammation isocoumarin kinetics LED liquiritigenin macrophage MAO-B MAPK mechanical valve model plant molecular dynamics monoamine oxidase inhibition n/a natural genetic variation natural products neurodegenerative diseases neuroprotection NF-κB non-nucleoside reverse transcriptase inhibitors (NNRTIs) non-peptidic osthole oxazole oxidative stress photocomposites photophysical plant-derived molecules polyphenols pseudocalanolides psoralen core pyranocoumarins pyrazole pyrrole QS inhibitors quorum sensing reverse transcriptase Ruta chalepensis Rutaceae scavenging activity scoparone selenophen simple coumarins sorafenib structural annotation thermal and structural characterization thiadiazole thiazole thieno [3,2-b] thiophene thiophene time in therapeutic range triazole ulcerative colitis umbelliferone warfarin warhead scan Yin Chen Hao |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557577003321 |
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Matos Maria João
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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New Approaches for the Discovery of Pharmacologically-Active Natural Compounds / José L. Medina-Franco
| New Approaches for the Discovery of Pharmacologically-Active Natural Compounds / José L. Medina-Franco |
| Autore | Medina-Franco José L |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (158 p.) |
| Soggetto topico | Medicine and Nursing |
| Soggetto non controllato |
immunoproteasome
ginsenoside F1 visualization chemoinformatics soil microorganism molecular diversity web service epigenetics bioinsecticides Tibetan Plateau nanoparticles Py-GC/MS drug discovery consensus diversity plot chemical data set molecular interactions curcumin similarity maps Alzheimer's disease proteasome inhibitors cyclodextrin glycosyltransferase (CGTase) classification squalene docking molecular docking cholestasis protein aggregation brain diseases structure-activity relationship flavonoids molecular fingerprints cyclodextrin glycosyltransferase random forest multitarget natural products inflammation natural product-likeness chemical space epi-informatics molecular dynamics machine learning systematic review phenylethanoid glycosides ?-glucosyl ginsenoside F1 alpine grassland Calceolaria marine diterpenoid Parkinson's disease |
| ISBN |
9783039211050
3039211056 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910346860403321 |
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Medina-Franco José L
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| MDPI - Multidisciplinary Digital Publishing Institute, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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