Search results for "Binding affinities"
showing 9 items of 9 documents
Modulation of DNA binding by reversible metal-controlled molecular reorganizations of scorpiand-like ligands.
2012
DNA interaction with scorpiand azamacrocycles has been achieved through modulation of their binding affinities. Studies performed with different experimental techniques provided evidence that pH or metal-driven molecular reorganizations of these ligands regulate their ability to interact with calf thymus DNA (ctDNA) through an intercalative mode. Interestingly enough, metal-driven molecular reorganizations serve to increase or decrease the biological activities of these compounds significantly.
New qsar models for polyhalogenated aromatics
1994
Electronic properties of polychlorinated dibenzo p dioxins (PCDDs), polychlorinated dibenzofurans (PCDFs), polychlorinated biphenyls (PCBs), and polychlorinated diphenyl ethers (PCDEs) were calculated using the semi-empirical AM1 method The calculated electronic descriptors — the energy of the lowest unoccupied molecular orbital (ELUMO), the energy of the highest occupied molecular orbital (EHOMO), the ELUMO-EHOMO gap (dE), and molecular polarizability — are related to the Ah receptor binding affinity values of PCDDs, PCDFs, and PCBs and immunotoxicity values for PCDEs The quantitative structure activity relationships (QSARs) based on chlorine substitution patterns were also constructed, an…
Formation and trapping of the thermodynamically unfavoured inverted-hemicucurbit[6]uril
2019
Amplification of a thermodynamically unfavoured macrocyclic product through the directed shift of the equilibrium between dynamic covalent chemistry library members is difficult to achieve. We show for the first time that during condensation of formaldehyde and cis-N,N'-cyclohexa-1,2-diylurea formation of inverted-cis-cyclohexanohemicucurbit[6]uril (i-cis-cycHC[6]) can be induced at the expense of thermodynamically favoured cis-cyclohexanohemicucurbit[6]uril (cis-cycHC[6]). The formation of i-cis-cycHC[6] is enhanced in low concentration of the templating chloride anion and suppressed in excess of this template. We found that reaction selectivity is governed by the solution-based template-a…
Effects of side chains of oxatub[4]arene on its conformational interconversion, molecular recognition and macroscopic self-assembly.
2017
A series of oxatub[4]arenes with different alkyl side chains have been synthesized. The conformational interconversion, molecular recognition and macroscopic self-assembly behaviour of oxatub[4]arene derivatives were investigated. The difference in side chains slightly changes the binding affinities, but results in different self-assembly morphologies at the solid state.
Exploring Strategies for Labeling Viruses with Gold Nanoclusters through Non-equilibrium Molecular Dynamics Simulations.
2017
Biocompatible gold nanoclusters can be utilized as contrast agents in virus imaging. The labeling of viruses can be achieved noncovalently but site-specifically by linking the cluster to the hydrophobic pocket of a virus via a lipid-like pocket factor. We have estimated the binding affinities of three different pocket factors of echovirus 1 (EV1) in molecular dynamics simulations combined with non-equilibrium free-energy calculations. We have also studied the effects on binding affinities with a pocket factor linked to the Au102pMBA44 nanocluster in different protonation states. Although the absolute binding affinities are over-estimated for all the systems, the trend is in agreement with r…
High-throughput capillary electrophoresis frontal analysis method for the study of drug interactions with human serum albumin at near-physiological c…
2004
The application of the short-end capillary injection to capillary electrophoresis frontal analysis (CE-FA) to study the interaction between basic, neutral and acid drugs towards human serum albumin (HSA) at near-physiological conditions is presented. The compounds selected display a wide range of binding affinities and the results obtained were in good agreement with those reported in the literature. An equation for the estimation of the number of primary binding sites and their corresponding affinity constants is developed isolating the experimentally measured variables in just one axis. The proposed CE-FA method to screen drug interactions with HSA under physiological conditions is simple…
Plasmonic Nanosensors for Simultaneous Quantification of Multiple Protein–Protein Binding Affinities
2014
Most of current techniques used for the quantification of protein-protein interactions require the analysis of one pair of binding partners at a time. Herein we present a label-free, simple, fast, and cost-effective route to characterize binding affinities between multiple macromolecular partners simultaneously, using optical dark-field spectroscopy and individual protein-functionalized gold nanorods as sensing elements. Our NanoSPR method could easily become a simple and standard tool in biological, biochemical, and medical laboratories.
Stronger host-guest binding does not necessarily give brighter particles: a case study on polymeric AIEE-tunable and size-tunable supraspheres.
2018
Supraspheres were prepared from a pillar[5]arene-based linear polymer (the host) and several multitopic guests. According to host-guest binding studies in nanosystems, the optical and structural properties (fluorescence capability, density, and particle size) of the nanoparticles were correlated not with the host-guest binding affinities, but with the relative fluorescence quantum yield.
Lack of binding of gestodene to estrogen receptor in human breast cancer tissue
1990
Competition studies with progesterone and estradiol receptors of human myometrial tissue as well as of mammary cancer tissue showed that gestodene bound with high affinity to the progesterone receptor, as did other synthetic and natural progestogens. However, gestodene did not bind to the estradiol receptor. The relative binding affinities of all tested synthetic and natural ligands showed no organ-specific differences and no differences between neoplastically transformed and normal tissues.