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A growing interest has been devoted to the development of host systems for ionic and neutral species based on calixarenes. These cyclic oligomers show important host–guest properties, which has led to numerous applications in a broad range of fields, including organocatalysis, sensing, extraction and separation, and, more recently, biomedical applications. The relative ease of the functionalization of their upper and lower rims and the presence of a pre-organized cavity that is available in different sizes and conformations make calixarenes attractive building blocks for the construction of supramolecular assemblies. This book presents the most recent developments on the host–guest properties of calixarenes, as well as the new synthetic methods and applications.

Research & information: general --- thiosemicarbazone --- calix[4]arene --- metal complex --- X-ray structure --- antimicrobial --- anticancer --- copper --- supramolecular --- inclusion complex --- fluorescence --- sensor --- density functional theory --- calix[3]arenes --- metacyclophanes --- calixarene-analogous metacyclophanes --- inherent chirality --- host-guest chemistry --- dihomooxacalix[4]arenes --- naphthyl(thio)urea anion receptors --- alkylammonium hydrochlorides --- ditopic receptors --- chiral recognition --- NMR studies --- UV-Vis absorption studies --- fluorescence studies --- X-ray diffraction --- DFT calculations --- calixarene --- resorcinarene --- pillararene --- antibiotic --- fungicide --- biofilm inhibition --- calixarenes --- threading --- chirality --- barfate salts --- pseudorotaxane --- chiral axles --- chiral wheels. --- calixarene-like structure --- polyoxometalates --- nitronate --- crystal structure --- host–guest chemistry --- anion receptor --- anion --- sensors --- lanthanides --- UV–vis studies --- quantum yields --- lifetime measurements --- noncovalent synthesis --- hierarchical control --- calix[4]tubes --- metallo-porphyrins --- phthalimide derivatives --- conventional synthesis --- microwave irradiation --- ball milling --- NMR spectroscopy --- electronic absorption and fluorescence studies

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• Reference Manager
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A growing interest has been devoted to the development of host systems for ionic and neutral species based on calixarenes. These cyclic oligomers show important host–guest properties, which has led to numerous applications in a broad range of fields, including organocatalysis, sensing, extraction and separation, and, more recently, biomedical applications. The relative ease of the functionalization of their upper and lower rims and the presence of a pre-organized cavity that is available in different sizes and conformations make calixarenes attractive building blocks for the construction of supramolecular assemblies. This book presents the most recent developments on the host–guest properties of calixarenes, as well as the new synthetic methods and applications.

thiosemicarbazone --- calix[4]arene --- metal complex --- X-ray structure --- antimicrobial --- anticancer --- copper --- supramolecular --- inclusion complex --- fluorescence --- sensor --- density functional theory --- calix[3]arenes --- metacyclophanes --- calixarene-analogous metacyclophanes --- inherent chirality --- host-guest chemistry --- dihomooxacalix[4]arenes --- naphthyl(thio)urea anion receptors --- alkylammonium hydrochlorides --- ditopic receptors --- chiral recognition --- NMR studies --- UV-Vis absorption studies --- fluorescence studies --- X-ray diffraction --- DFT calculations --- calixarene --- resorcinarene --- pillararene --- antibiotic --- fungicide --- biofilm inhibition --- calixarenes --- threading --- chirality --- barfate salts --- pseudorotaxane --- chiral axles --- chiral wheels. --- calixarene-like structure --- polyoxometalates --- nitronate --- crystal structure --- host–guest chemistry --- anion receptor --- anion --- sensors --- lanthanides --- UV–vis studies --- quantum yields --- lifetime measurements --- noncovalent synthesis --- hierarchical control --- calix[4]tubes --- metallo-porphyrins --- phthalimide derivatives --- conventional synthesis --- microwave irradiation --- ball milling --- NMR spectroscopy --- electronic absorption and fluorescence studies

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

A growing interest has been devoted to the development of host systems for ionic and neutral species based on calixarenes. These cyclic oligomers show important host–guest properties, which has led to numerous applications in a broad range of fields, including organocatalysis, sensing, extraction and separation, and, more recently, biomedical applications. The relative ease of the functionalization of their upper and lower rims and the presence of a pre-organized cavity that is available in different sizes and conformations make calixarenes attractive building blocks for the construction of supramolecular assemblies. This book presents the most recent developments on the host–guest properties of calixarenes, as well as the new synthetic methods and applications.

Research & information: general --- thiosemicarbazone --- calix[4]arene --- metal complex --- X-ray structure --- antimicrobial --- anticancer --- copper --- supramolecular --- inclusion complex --- fluorescence --- sensor --- density functional theory --- calix[3]arenes --- metacyclophanes --- calixarene-analogous metacyclophanes --- inherent chirality --- host-guest chemistry --- dihomooxacalix[4]arenes --- naphthyl(thio)urea anion receptors --- alkylammonium hydrochlorides --- ditopic receptors --- chiral recognition --- NMR studies --- UV-Vis absorption studies --- fluorescence studies --- X-ray diffraction --- DFT calculations --- calixarene --- resorcinarene --- pillararene --- antibiotic --- fungicide --- biofilm inhibition --- calixarenes --- threading --- chirality --- barfate salts --- pseudorotaxane --- chiral axles --- chiral wheels. --- calixarene-like structure --- polyoxometalates --- nitronate --- crystal structure --- host–guest chemistry --- anion receptor --- anion --- sensors --- lanthanides --- UV–vis studies --- quantum yields --- lifetime measurements --- noncovalent synthesis --- hierarchical control --- calix[4]tubes --- metallo-porphyrins --- phthalimide derivatives --- conventional synthesis --- microwave irradiation --- ball milling --- NMR spectroscopy --- electronic absorption and fluorescence studies

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This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.

Research & information: general --- Chemistry --- 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 --- n/a --- Alzheimer's disease --- sodium-glucose co-transporters 2 --- Stone-Wales defects

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.

Research & information: general --- Chemistry --- 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 --- 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