Search results for "Intercalation"
showing 10 items of 126 documents
Intercalation of decamethylferrocenium cations in bimetallic oxalate-bridged two-dimensional magnets
1997
The structure and magnetic properties of novel hybrid molecule-based magnets formed by combination of two magnetically active sublattices, the bimetallic oxalatobridged honeycomb net [MnIIMIII(ox)3] (MII = Mn, Fe, Co, Cr, Ni, Cu; MIII = Cr, Fe) and the organometallic cation decamethylferrocenium, are reported. Clemente Leon, Miguel, Miguel.Clemente@uv.es ; Coronado Miralles, Eugenio, Eugenio.Coronado@uv.es ; Galan Mascaros, Jose Ramon, Jose.R.Galan@uv.es ; Gomez Garcia, Carlos Jose, Carlos.Gomez@uv.es
Model building and molecular mechanics calculations of mitoxantrone-deoxytetranucleotide complexes: Molecular foundations of DNA intercalation as cyt…
1996
Several intercalation complexes of the antitumor-active drug mitoxantrone with base paired tetranucleotides were constructed by molecular modeling using computer graphics and molecular mechanics calculations. The mitoxantrone molecule favours DNA binding into CG intercalation site. The two side chains of the drug are orientated into the major groove and fixed by hydrogen bonds with the nucleotide bases. This molecular study can be helpful for understanding the mode of action of cytostatically active compounds and to design new structurally related compounds of the anthraquinone drug type.
Intercalation of daunomycin into stacked DNA base pairs. DFT study of an anticancer drug
2008
We have computationally studied the intercalation of the antitumor drug daunomycin into six stacks of Watson-Crick DNA base pairs i.e., AT-AT, AT-TA, GC-AT, CG-TA, GC-GC, GC-CG) using density functional theory (DFT). The proton affinity of the DNA intercalater daunomycin in water was computed to be 159.2 kcal/mol at BP86/TZ2P, which is in line with the experimental observation that daunomycin is protonated under physiological conditions. The intercalation interaction of protonated daunomycin with two stacked DNA base pairs was studied through a hybrid approach in which intercalation is treated at LDA/TZP while the molecular structure of daunomycin and hydrogen-bonded Watson-Crick pairs is c…
Interaction of Doxorubicin with Polynucleotides. A Spectroscopic Study
2014
The interaction of doxorubicin (DX) with model polynucleotides poly(dG-dC)·poly(dG-dC) (polyGC), poly(dA-dT)·poly(dA-dT) (polyAT), and calf thymus DNA has been studied by several spectroscopic techniques in phosphate buffer aqueous solutions. UV-vis, circular dichroism, and fluorescence spectroscopic data confirm that intercalation is the prevailing mode of interaction, and also reveal that the interaction with AT-rich regions leads to the transfer of excitation energy to DX not previously documented in the literature. Moreover, the DX affinity for AT sites has been found to be on the same order of magnitude as that reported for GC sites.
Synthesis, Optical Properties, and DNA Interaction of New Diquats Based on Triazolopyridines and Triazoloquinolines
2017
New diquat derivatives based on [1,2,3]triazolo[1,5-a]pyridine and [1,2,3]triazolo[1,5-a]quinoline have been synthesized in excellent yields. To evaluate the effect of the alkyl bridge length, ethane and propane dibromo alkane substrates were used for their synthesis. Theoretical calculations predicted a very small energetic barrier between the two possible enantiomers P (Ra ) and M (Sa ), which makes them very difficult to resolve. Thermal denaturation studies, UV/Visible spectroscopy, and fluorescence titrations with ct-DNA evidenced the intercalation of the quinoline derivatives in DNA.
Metalloporphyrin intercalation in liposome membranes: ESR study
2010
Liposomes characterized by membranes featuring diverse fluidity (liquid-crystalline and/or gel phase), prepared from egg yolk lecithin (EYL) and dipalmitoylphosphatidylcholine (DPPC), were doped with selected metalloporphyrins and the time-related structural and dynamic changes within the lipid double layer were investigated. Porphyrin complexes of Mg(II), Mn(III), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and the metal-free base were embedded into the particular liposome systems and tested for 350 h at 24°C using the electron spin resonance (ESR) spin probe technique. 5-DOXYL, 12-DOXYL, and 16-DOXYL stearic acid methyl ester spin labels were applied to explore the interior of the lipid bila…
Spectroscopic studies of the interaction of 3-(2-thienyl)-[1,2,3]triazolo[1,5-a]pyridine with 2,6-dimethyl-β-cyclodextrin and ctDNA
2016
The inclusion complexation behavior of 3-(2-thienyl)-[1,2,3]triazolo[1,5-a] pyridine (TTP) with native β-cyclodextrin and derivatized cyclodextrins was investigated. Stability constants for complexes with 1 : 1 molar ratios were calculated from phase solubility diagrams. The solubilizing efficiency of the TTP inclusion complex is enhanced in the order of DMβCD > HPβCD > βCD. The TTP-DMβCD inclusion complex was further characterized in solution by means of absorption, fluorescence, 2D NMR and molecular modeling methods. The thermodynamic studies indicate that the inclusion of TTP into the cyclodextrin cavity is mainly an enthalpy-driven process. The 2D NMR studies revealed that the thienyl m…
ChemInform Abstract: Hybrid Materials Based on Magnetic Layered Double Hydroxides: A Molecular Perspective
2015
ConspectusDesign of functional hybrids lies at the very core of synthetic chemistry as it has enabled the development of an unlimited number of solids displaying unprecedented or even improved properties built upon the association at the molecular level of quite disparate components by chemical design. Multifunctional hybrids are a particularly appealing case among hybrid organic/inorganic materials. Here, chemical knowledge is used to deploy molecular components bearing different functionalities within a single solid so that these properties can coexist or event interact leading to unprecedented phenomena. From a molecular perspective, this can be done either by controlled assembly of orga…
Confined growth of cyanide-based magnets in two dimensions
2010
Herein we report the first hybrid magnetic material resulting from the intercalation of a cyanide-based molecular magnet into a solid-state layered host. More specifically, the use of a diamagnetic cationic Zn(II)-Al(lII) layered double hydroxide host allows for the formation of an anionic two-dimensional ferromagnetic Ni(II)-Cr(III) Prussian Blue analogue, from the templated assembly of its ionic molecular components in the confined interlamellar space offered by the inorganic host.
Diels-Alder-Reaktionen von Vinylindolen mit Arin und 1,4-Benzochinonen: Neue potentielle DNA-Interkalatoren
1991
Diels-Alder reactions of 2- and 3-vinylindoles with aryne, 1,4-benzo- and 1,4-naphtho-quinone lead to new six-ring annellated carbazoles. Molecular modeling studies predict that the compounds with coplanar framework are able to intercalate with the B-DNA.