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The search for bioactive marine natural products calls for the need of efficient chemical profiling strategies, together with the need to make advances in separation and characterization methodologies, in order to expedite their discovery. This Special Issue of Marine Drugs aims to highlight advances in extraction, isolation, purification and dereplication methodologies in the quest for bioactive marine natural products.

Research & information: general --- Chaceon quinquedens --- cold water species --- red deep-sea crab --- insulin-like androgenic gland hormone (IAG) --- androgenic gland --- bioguided-discovery --- dereplication --- cytotoxicity --- antifungal --- MS/HRMS --- marine-derived --- pimarane-type diterpenoids --- ilicicolin H --- trichothecene mycotoxins --- roridin --- verrucarin --- high-speed countercurrent chromatography --- preparative separation --- stepwise elution --- Eustigmatos cf. polyphem --- violaxanthin --- culture conditions --- purification --- antioxidant activity --- Mosher --- retroflexanone --- phloroglucinol --- HPLC-NMR --- secondary alcohol --- cephalimysins --- Aspergillus fumigatus --- marine microorganism --- Mugil cephalus --- spiro-heterocyclic γ-lactam --- circular dichroism spectroscopy --- hydroxypropyltrimethyl ammonium chloride chitosan --- halogenated acetate --- antifungal activity --- electronegativity --- microalgae --- Haematococcus pluvialis --- astaxanthin --- lutein --- fatty acids --- supercritical fluid extraction --- natural medicines --- chondroitin sulfate production --- cartilage Galeus melastomus by-products --- sulfation patterns --- process optimization --- molecular weight glycosaminoglycans determination --- bycatch waste management --- electronic circular dichroism --- absolute configuration --- molecular conformation --- electric transition dipole moment --- exciton coupling --- TDDFT calculations

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Nature continuously produces biologically useful molecules and provides humankind with life-saving drugs or therapies. Natural products (NPs) offer a vast, unique and fascinating chemical diversity and these molecules have evolved for optimal interactions with biological macromolecules. Moreover, natural products feature pharmacologically active pharmacophores which are pharmaceutically validated starting points for the development of new lead compounds. Over half of all approved (from 1981 to 2014) small-molecule drugs derived from NPs, including unaltered NPs, NPs synthetic derivatives and synthetic natural mimics, originated from a NPs pharmacophore or template. According to the FDA, NPs and their derivatives represent over one-third of all FDA-approved new drugs, in particular for anticancer/antibiotic lead compounds, which are remarkably enriched with NPs.

Research & information: general --- Chemistry --- Organic chemistry --- multi-component reaction --- fusidic acid --- TEMPO-conjugate --- electron paramagnetic resonance (EPR) spectroscopy --- caspase-3 --- incomptine A --- sesquiterpene lactone --- Decachaeta incompta --- cytotoxic activity --- iTRAQ --- apoptosis --- ROS production --- violacein --- hepatocellular carcinoma --- proliferation --- stemness --- natural products --- tumor microenvironment (TME) --- lung cancer --- phytochemicals --- botanical agents --- steroidal alkaloids --- solanidane alkaloids --- demissidine --- solanidine --- flavonoids --- coronavirus --- SARS-CoV-2 --- SARS-CoV --- MERS-CoV --- anticancer activity --- apoptosis resistance --- ophiobolin A --- polygodial --- Wittig reaction --- melanoma --- tumor heterogeneity --- pregnancy --- anti-tumor peptides --- in vitro model --- medicinal herbs --- cancer treatment --- cancer stem cells --- drug resistance --- metastasis --- RCE-4 --- PCD --- ATG 4B --- the Bcl-2-Beclin 1 complex --- Sparticola junci --- structure elucidation --- ECD-TDDFT --- COX inhibitory --- molecular docking --- antiproliferative --- cytotoxic --- Sepedonium ampullosporum --- peptaibols --- ampullosporin --- glutamic acid methyl ester --- solid-phase peptide synthesis --- antifungal --- anticancer --- target identification --- kaempferol --- docking --- DARTS --- Src --- breast cancer --- butein --- frondoside-A --- STAT3 --- angiogenesis --- invasion --- viability --- tumor growth --- marine fungi --- Cosmospora sp. --- soudanone --- Magnaporthe oryzae --- co-culture --- phytopathogen --- molecular networking --- metabolomics --- bispecific antibody --- Trypsiligase --- click chemistry --- biorthogonal chemistry --- antibody engineering --- multi-component reaction --- fusidic acid --- TEMPO-conjugate --- electron paramagnetic resonance (EPR) spectroscopy --- caspase-3 --- incomptine A --- sesquiterpene lactone --- Decachaeta incompta --- cytotoxic activity --- iTRAQ --- apoptosis --- ROS production --- violacein --- hepatocellular carcinoma --- proliferation --- stemness --- natural products --- tumor microenvironment (TME) --- lung cancer --- phytochemicals --- botanical agents --- steroidal alkaloids --- solanidane alkaloids --- demissidine --- solanidine --- flavonoids --- coronavirus --- SARS-CoV-2 --- SARS-CoV --- MERS-CoV --- anticancer activity --- apoptosis resistance --- ophiobolin A --- polygodial --- Wittig reaction --- melanoma --- tumor heterogeneity --- pregnancy --- anti-tumor peptides --- in vitro model --- medicinal herbs --- cancer treatment --- cancer stem cells --- drug resistance --- metastasis --- RCE-4 --- PCD --- ATG 4B --- the Bcl-2-Beclin 1 complex --- Sparticola junci --- structure elucidation --- ECD-TDDFT --- COX inhibitory --- molecular docking --- antiproliferative --- cytotoxic --- Sepedonium ampullosporum --- peptaibols --- ampullosporin --- glutamic acid methyl ester --- solid-phase peptide synthesis --- antifungal --- anticancer --- target identification --- kaempferol --- docking --- DARTS --- Src --- breast cancer --- butein --- frondoside-A --- STAT3 --- angiogenesis --- invasion --- viability --- tumor growth --- marine fungi --- Cosmospora sp. --- soudanone --- Magnaporthe oryzae --- co-culture --- phytopathogen --- molecular networking --- metabolomics --- bispecific antibody --- Trypsiligase --- click chemistry --- biorthogonal chemistry --- antibody engineering

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A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.

Research & information: general --- Chemistry --- Physical chemistry --- density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie-Clementi --- Colle-Salvetti --- OLEDs --- subphthalocyanines --- UV-visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites --- density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie-Clementi --- Colle-Salvetti --- OLEDs --- subphthalocyanines --- UV-visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites

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A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.

Research & information: general --- Chemistry --- Physical chemistry --- density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie–Clementi --- Colle–Salvetti --- OLEDs --- subphthalocyanines --- UV–visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites --- n/a --- Lie-Clementi --- Colle-Salvetti --- UV-visible spectra --- Néel temperature

Choose an application

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

A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.

density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie–Clementi --- Colle–Salvetti --- OLEDs --- subphthalocyanines --- UV–visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites --- n/a --- Lie-Clementi --- Colle-Salvetti --- UV-visible spectra --- Néel temperature