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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 Drug Research in China: Selected Papers from the 15-NASMD Conference
| Marine Drug Research in China: Selected Papers from the 15-NASMD Conference |
| Autore | Zhou Xuefeng |
| Pubbl/distr/stampa | Basel, : MDPI Books, 2022 |
| Descrizione fisica | 1 electronic resource (512 p.) |
| Soggetto topico | Medicine |
| Soggetto non controllato |
Antarctic krill (Euphausia superba)
peptide antioxidant activity stability oyster plasma peptidome antimicrobial peptides cytotoxicity actinomycete piericidins absolute configuration Pestalotiopsis heterocornis heterocornols anti-inflammatory activity sponge-derived fungus sclerotides lipodepsipeptide Aspergillus sclerotiorum nasopharyngeal carcinoma AChE inhibitory vascular endothelial cell flavonoid oxidized low-density lipoprotein Nrf2 apoptosis butyrolactone I food allergy metabolism pharmacokinetics actinomycin X2 microbial pigments dyeing silk antibacterial properties PD-L1 virtual screening pharmacophore modeling ADME molecular dynamics xanthones ascidian-derived fungus Diaporthe sp anti-glioma activity antiaging Sonneratia apetala signaling pathway Caenorhabditis elegans mutants coral-derived fungi Aspergillus hiratsukae meroterpenoids antibacterial activity cytotoxic activity deep-sea-derived fungus Aspergillus puniceus isoquinoline alkaloid protein tyrosine phosphatase inhibitor antibacterial Aspergillus sp geodin semisynthesize insecticidal activity Arca inflata antitumor peptide MAPK signaling calmodulin colorectal cancer methicillin-resistant Staphylococcus aureus actinomycin D Streptomyces parvulus mechanism mangrove endophytic Pestalotiopsis Sdy-1 antitumor activity Wnt signaling β-catenin eremophilane sesquiterpenoids mangrove-derived fungus Penicillium sp Oceanapia sponge secondary metabolites biological activities drug design anticancer cyclic pentapeptide galaxamide analogues skipjack tuna (Katsuwonus pelamis) muscle angiotensin-I-converting enzyme (ACE) peptide molecular docking nitric oxide (NO) endothelin-1 (ET-1) Trichoderma longibrachiatum sesquiterpene glycoside antimicrobial activity marine fungi Aspergillus unguis depsides depsidones osteoclast differentiation soft-coral-derived fungus pyranodipyran derivatives tyrosyl DNA phosphodiesterase 1 inhibitory activities fluorescent properties butenolides enantiomers Aspergillus terreus pancreatic lipase NAFLD fucoxanthin adenosine monophosphate-activated protein kinase (AMPK) nuclear factor erythroid-2-related factor 2-mediated (Nrf2) Toll-like receptor 4-mediated (TLR4) Aspergillus flavipes HN4-13 emodin macroporous resin XAD-16 adsorption kinetics and isotherms enrichment tetramic acid derivatives deep-sea fungus clavipitacae Lecanicillium fusisporum chronic kidney disease fucoidan cognitive dysfunction neuroinflammation oxidative stress GSK3β-Nrf2-HO-1 signaling microglial polarization deep-sea actinomycetes aromatic acids oximes antihyperlipidemic phycocyanin microbiota transcriptome IL-17 pathway Hahella prodiginine chejuenlide genome mining LC-MS/MS CDK4/6 marine compounds pharmacophore construction ADMET mm-pbsa |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Marine Drug Research in China |
| Record Nr. | UNINA-9910595071903321 |
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Zhou Xuefeng
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| Basel, : MDPI Books, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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