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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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Marine Compounds and Cancer 2020
| Marine Compounds and Cancer 2020 |
| Autore | Honecker Friedemann |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (480 p.) |
| Soggetto topico | Medicine |
| Soggetto non controllato |
apoptosis
fucoidan hepatocellular carcinoma reactive oxygen species 3-alkylpyridinium polymers nicotine nicotinic acetylcholine receptor non-small cell lung carcinoma melanoma sinulariolide proteomic mitochondria caspase cascade marine fungus sediment anthranilic acid Penicillium paneum cytotoxicity dibromotyrosine mitochondrial dysfunction oxidative stress topoisomerase epigonal organ bonnethead shark Jurkat tumor cell line hippuristanol PEL AP-1 STAT3 Akt colorectal cancer marine mollusc brominated indoles shrimp chemoprevention fatty acids carotenoids cancer nanoparticle osteosarcoma lung metastasis elisidepsin lipid rafts hydroxylated lipids fatty acid 2-hydroxylase cooperative binding membrane permeabilization marine organisms polysaccharides anticancer anticarcinogenic mechanisms of action fumigaclavine C anti-proliferation mitochondrial pathway anti-cancer anti-proliferative carotenoid cell cycle arrest fucoxanthin azoxymethane bioactive natural product isatin in vivo model Marthasterias glacialis L. palmitic acid ER-stress CHOP Antibody Drug Conjugates (ADCs) marine antitumor agents clinical trials approved antitumor agents AD0157 angiogenesis marine drug pyrrolidinedione secondary metabolites cancer preventive chemopreventive trabectedin plitidepsin tumor-associated macrophages tumor microenvironment preclinical anticancer immunity antiangiogenesis fascaplysin cyclin-dependent kinase small cell lung cancer camptothecin poly(ADP-ribose)-polymerase inhibitor breast cancer seaweed therapeutic compounds autophagy marine drugs autophagy inhibitors autophagy inducers macrolide programmed cell death energy stress araguspongine C c-Met HER2 gemcitabine pazopanib phase I safety soft tissue sarcoma pachastrissamine jaspine B carbocyclic analogue sphingosine kinase inhibitor molecular modeling ET-743 DNA minor groove binder soft tissue sarcoma chemotherapy bis (2,3-dibromo-4,5-dihydroxy-phenyl)-methane (BDDPM) anti-metastatic activity cell adhesion β1-integrin FAK BEL-7402 cell triterpene glycosides sea cucumbers antitumor activities arrest of cell cycle antibacterial marangucyclines deep-sea Streptomyces sp. SCSIO 11594 LS-1 SNU-C5/5-FU TGF-β signaling carcinoembryonic antigen kalkitoxin Moorea producens mitochondria toxin VEGF angiogenesis inhibitor hypoxia-inducible factor-1 HIF-1 Lyngbya majuscula marine metabolites SZ-685C nonfunctioning pituitary adenomas Ecklonia cava phlorotannins dieckol migration sipholenol A ABC transporter multidrug resistance P-gp/ABCB1 BCRP/ABCG2 MRP1/ABCC1 marine natural products glioblastoma xyloketal B proliferation TRPM7 marine compound ribosomal protein genes snoRNA FAU RPS30 SNORA62 evolution Porifera Penicillium brevicompactum Brevianamide Mycochromenic acid derivative antifouling Caribbean sponge plakortide endoperoxide leukemia multi-drug resistant leukemia Sarcophyton ehrenbergi soft coral terpenes cembranoids cytotoxic activity molecular docking uveal melanoma oxidative stress virtual screening Topo I inhibitor low toxic natural product Ulva fasciata selenium-containing polysaccharide-protein complex pseudopterosin NF-κB p65 inflammation cytokine release IL-6 TNFα MCP-1 glucocorticoid receptor paulomycins Micromonospora antitumor Cantabrian Sea-derived actinobacteria puupehenones sponges antiangiogenic antitumoral porifera/sponge cancer genes molecular oncology bromophenol molecular mechanisms cell cycle PI3K/Akt p38/ERK ROS human lung cancer glycosaminoglycans antiproliferative heparan sulphate gliotoxin NSCLC adriamycin resistance Sepia ink polysaccharides antitumour chemosensitization anticoagulation sea anemone drug discovery endothelial cells RGD motif kunitz type inhibitor prostate cancer antioxidant natural marine compounds marine biotechnology microalgae marine sponges Aeroplysinin Isofistularin pheochromocytoma and paraganglioma metastasis cancer progression cell adhesion molecules integrin β1 hypoxia phycocyanin non-small cell lung cancer NF-κB signaling marine-derived drugs bioanalysis chromatography manzamine A epithelial-mesenchymal transition lung cancer circulating tumor cells signal transduction cisplatin Lampetra morii buccal gland cystatin F anti-angiogenesis cystatin superfamily Antimicrobial peptide (AMP) Tilapia piscidin 4 (TP4) non-small cell lung cancer (NSCLC) itampolin A FBDD p38α novel inhibitor tetracenomycin X cyclin D1 proteasomal degradation p38 c-JUN λ-carrageenan heparanase anticoagulant depolymerisation cell migration Aspergillus naphthopyrones endophytic fungus Leathesia nana mangrove-derived actinomycete ansamycins divergolides apoptosis-inducing activity actinomycin EMT invasion low molecular weight fucoidan extract N-Ras neuroblastoma-rat sarcoma Cancer programmed cell death-ligand 1 programmed cell death-ligand 2 human sarcoma cell line (HT1080 cells) human normal diploid fibroblast (TIG-1 cells) chimera chemical conjugation anticancer agent hybridization α9-nicotinic acetylcholine receptors (nAChRs) breast cancer cells αO-conotoxin GeXIVA targeted therapy gorgonian Leptogorgia humulane sesquiterpenoids anticancer activity 12-deacetyl-12-epi-scalaradial HeLa cells Nur77 MAPK/ERK pathway Mycalin A C15 acetogenins synthetic analogues antiproliferative activity A375 and HeLa cell lines polyoxygenated steroids sponge Haliclona gracilis Thalassia testudinum thalassiolin B polyphenols CYP1A1 benzo[a]pyrene JNK1/2 natural products synergism A549 cells cytoskeleton P2X7 receptor pollution anti-angiogenic gene expression HSP90 inhibitor |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557339303321 |
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Honecker Friedemann
|
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||