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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 electronic resource (387 p.) |
| Soggetto topico |
Research & information: general
Chemistry |
| Soggetto non controllato |
3D-QSAR
pharmacophore modeling ligand-based model HDACs isoform-selective histone deacetylase inhibitors aminophenylbenzamide hERG toxicity drug discovery fingerprints machine learning deep learning gene expression signature drug repositioning approaches RNA expression regulation high-throughput virtual screening dual-target lead discovery neurodegenerative disorders Alzheimer's disease dual mode of action multi-modal nicotinic acetylcholine receptor acetylcholinesterase molecular docking methotrexate drug resistance human dihydrofolate reductase virtual screening molecular dynamics simulation epitope binning epitope mapping epitope prediction antibody:antigen interactions protein docking glycoprotein D (gD) herpes simplex virus fusion proteins Src inhibitors pharmacophore model molecular dynamics simulations in silico COX-2 inhibitors molecular modeling sodium-glucose co-transporters 2 FimH uropathogenic bacteria urinary tract infections diabetes drug-resistance mutations HIV-2 protease structural characterization induced structural deformations SARS-CoV-2 COVID-19 multiprotein inhibiting natural compounds MD simulation 3CL-Pro antivirals docking simulations drug repurposing consensus models binding space isomeric space MRP4 SNPs variants protein threading modeling molecular dynamics binding site hTSPO PK11195 cholesterol homology modeling molecular dynamics (MD) simulation carbon nanotubes Stone-Wales defects haeckelite defects doxorubicin encapsulation drug delivery system binding free energies noncovalent interactions main protease mutants inhibitors PF-00835231 Mycobacterium tuberculosis tuberculosis proteasome natural compounds multiscale multitargeting polypharmacology computational biology drug repositioning structural bioinformatics proteomic signature skin aging oxidative stress aging progression mechanism genome-wide genetic and epigenetic network (GWGEN) systems medicine design multiple-molecule drug immunoproteasome non-covalent inhibitors MD binding metadynamics induced-fit docking |
| 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 electronic resource (406 p.) |
| Soggetto topico |
Research & information: general
Biology, life sciences |
| Soggetto non controllato |
coumarin
hydroxyl-modified coumarin photophysical thermal and structural characterization Glycyrrhiza uralensis glycyrol liquiritigenin cholinesterases human monoamine oxidases kinetics docking simulation chalcone neurodegenerative diseases adenosine receptors binding affinity docking 4-hydroxy-7-methoxycoumarin macrophage inflammation NF-κB MAPK calanolides pseudocalanolides calanolide A Calophyllum Calophyllaceae anti-HIV reverse transcriptase non-nucleoside reverse transcriptase inhibitors (NNRTIs) osthole umbelliferone esculin 4-hydroxycoumarin sorafenib apoptosis autophagy Yin Chen Hao constitutive androstane receptor scoparone coumarins quorum sensing QS inhibitors plant-derived molecules Chromobacterium violaceum immunoproteasome psoralen core non-peptidic electrophilic compounds warhead scan inflammatory bowel disease isocoumarin Crohn's disease ulcerative colitis glutathione oxidative stress complementary therapies intestinal inflammation benzopyrones five-membered aromatic heterocycles furan pyrrole thiophene selenophen dihydrocoumarin-fused dihydropyranones 3-aroylcoumarines benzyl 2,3-butadienoate 6'-(4-biphenyl)-β-iso-cinchonine biological applications drug discovery fluorescent probes warfarin acenocoumarol mechanical valve time in therapeutic range anticoagulation Ruta chalepensis Rutaceae chalepin chalepensin bioactivity biosynthesis coumarin3-carboxamides pyranocoumarins anticancer activity antibacterial activity free radical polymerization LED photocomposites direct laser write analytical methods model plant natural genetic variation natural products simple coumarins chalcocoumarin MAO-B molecular dynamics in silico studies dye-sensitized solar cells coumarin dyes thieno [3,2-b] thiophene charge transfer ethynylaryl esculetin antiplatelet activity impedance aggregometry COX polyphenols pyrazole imidazole thiazole oxazole triazole thiadiazole curcumin curcumin-coumarin hybrids neuroprotection monoamine oxidase inhibition cholinesterase inhibition scavenging activity Escherichia coli biotransformation ferulenol structural annotation in silico tools |
| 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
| New Approaches for the Discovery of Pharmacologically-Active Natural Compounds |
| Autore | Medina-Franco José L |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (158 p.) |
| 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 | 3-03921-105-6 |
| 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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