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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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In Silico Strategies for Prospective Drug Repositionings
| In Silico Strategies for Prospective Drug Repositionings |
| Autore | Udrescu Lucreția |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (288 p.) |
| Soggetto topico |
Medicine
Pharmaceutical industries |
| Soggetto non controllato |
COVID-19
drug repurposing topological data analysis persistent Betti function SARS-CoV-2 network-based pharmacology combination therapy nucleoside GS-441524 fluoxetine synergy antidepressant natural compounds QSAR molecular docking drug repositioning UK Biobank vaccine LC-2/ad cell line drug discovery docking MM-GBSA calculation molecular dynamics cytotoxicity assay GWAS multiple sclerosis oxidative stress repurposing ADME-Tox bioinformatics complex network analysis modularity clustering ATC code hidradenitis suppurativa acne inversa transcriptome proteome comorbid disorder biomarker signaling pathway druggable gene drug-repositioning MEK inhibitor MM/GBSA Glide docking MD simulation MM/PBSA single-cell RNA sequencing pulmonary fibrosis biological networks p38α MAPK allosteric inhibitors in silico screening computer-aided drug discovery network analysis psychiatric disorders medications psychiatry mental disorders toxoplasmosis Toxoplasma gondii in vitro screening drug targets drug-disease interaction target-disease interaction DPP4 inhibitors lipid rafts |
| ISBN | 3-0365-6133-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910639987703321 |
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Udrescu Lucreția
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Modeling and Simulation of Lipid Membranes
| Modeling and Simulation of Lipid Membranes |
| Autore | Marti Jordi |
| Pubbl/distr/stampa | Basel, : MDPI Books, 2022 |
| Descrizione fisica | 1 electronic resource (174 p.) |
| Soggetto topico |
Research & information: general
Biology, life sciences Biochemistry |
| Soggetto non controllato |
peptide
MD GUV LUV azo-amino acid KRas-4B mutation post-translational modification HVR anionic plasma membrane signaling cholesterol model membranes molecular dynamics calorimetry Schiff base imine benzimidazole 2,4-dihydroxybenzaldehyde neutron reflectometry X-ray reflectometry small-angle neutron scattering small-angle X-ray scattering molecular dynamics simulations scattering length density profile phospholipid membrane phosphatidylserine cancer cells MD simulation membrane permeability withaferin A withanone CAPE artepillin C membrane elasticity red blood cells hemodynamics hemorheology microfluidics benzothiadiazine derivatives drug design KCNE3 structural dynamics lipid bilayers molecular dynamics simulation membrane mimetic |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910595071503321 |
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Marti Jordi
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| Basel, : MDPI Books, 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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