Search results for "Derivative"
showing 10 items of 1074 documents
Development of new Coumarin-based profluorescent substrates for human cytochrome P450 enzymes
2018
Cytochrome P450 (CYP) enzymes constitute an essential xenobiotic metabolizing system that regulates the elimination of lipophilic compounds from the body. Convenient and affordable assays for CYP enzymes are important for assessing these metabolic pathways.In this study, 10 novel profluorescent coumarin derivatives with various substitutions at carbons 3, 6 and 7 were developed. Molecular modeling indicated that 3-phenylcoumarin offers an excellent scaffold for the development of selective substrate compounds for various human CYP forms, as they could be metabolized to fluorescent 7-hydroxycoumarin derivatives. Oxidation of profluorescent coumarin derivatives to fluorescent metabolites by 1…
Experimental and theoretical NMR studies of interaction between phenylalanine derivative and egg yolk lecithin
2014
The interaction of phenylalanine diamide (Ac-Phe-NHMe) with egg yolk lecithin (EYL) in chloroform was studied by 1H and 13C NMR. Six complexes EYL–Ac-Phe-NHMe, stabilized by N–H···O or/and C–H···O hydrogen bonds, were optimized at M06-2X/6-31G(d,p) level. The assignment of EYL and Ac-Phe-NHMe NMR signals was supported using GIAO (gauge including atomic orbital) NMR calculations at VSXC and B3LYP level of theory combined with STO-3Gmag basis set. Results of our study indicate that the interaction of peptides with lecithin occurs mainly in the polar ‘head’ of the lecithin. Additionally, the most probable lecithin site of H-bond interaction with Ac-Phe-NHMe is the negatively charged oxygen in …
Mechanistic analysis and experimental verification of bicarbonate-controlled enteric coat dissolution: Potential in vivo implications
2019
Enteric coatings have shown in vivo dissolution rates that are poorly predicted by traditional in vitro tests, with the in vivo dissolution being considerably slower than in vitro. To provide a more mechanistic understanding of this, the dependence of the release properties of various enteric-coated (EC) products on bulk pH and bicarbonate molarity was investigated. It was found that, at presumably in vivo-relevant values, the bicarbonate molarity is a more significant determinant of the dissolution profile than the bulk pH. The findings also indicate that this steep relationship between the dissolution of enteric coatings and bicarbonate molarity limits those coatings' performance in vivo.…
Site-specific incorporation of perylene into an N-terminally modified light-harvesting complex II.
2010
Employing the utility of the native chemical ligation, site-specific attachment of an ultrastable perylene dye to a derivative of the major light-harvesting complex (LHCII) was demonstrated. Biochemical analysis of the conjugate indicated that the structure and function of LHCII remain largely unaffected by the N-terminal modification.
Fick diffusion coefficients of liquid mixtures directly obtained from equilibrium molecular dynamics.
2011
A methodology for computing Fick diffusivities directly from equilibrium molecular dynamics (MD) simulations is presented and validated for acetone-methanol and acetone-tetrachloromethane liquid mixtures. Fick diffusivities are obtained from Maxwell-Stefan (MS) diffusivities and the so-called thermodynamic factor. MS diffusivities describe the friction between different components, while the thermodynamic factor is the concentration derivative of the activity describing the deviation from ideal mixing behavior. It is important to note that all mutual diffusion experiments measure Fick diffusion coefficients, while molecular simulation provides MS diffusivities. The required thermodynamic fa…
Synthesis and characterization of [Mo(μ-EPh)(CO)3(CH3CN)]2 (E=Se, Te), including the X-ray structure of the tellurium derivative
2000
International audience; The reaction of Mo(CO)3(MeCN)3 and E2Ph2 (E=Se, Te) yields the edge-sharing bioctahedral, metalmetal bonded Mo(I) products [Mo(CO)3(MeCN)(μ-EPh)]2. The structure of the tellurolato derivative was confirmed by X-ray crystallography: triclinic, space group , a=7.3149(17), b=9.6959(16), c=9.7090(10) Å, α=80.366(10), β=76.563(13), γ=72.877(16)°, V=636.43(19) Å3, Dcalc=2.222 Mg m−3, μ=3.271 mm−1, R1=0.0418, wR2=0.0689 for 163 parameters and 2238 data with I>2σ(I). The interaction of these compounds with excess E2Ph2 as a possible entry to homoleptic Mo(EPh)3 has been investigated.
Novel Domino Oxidative Coupling: C−C Bond Formation Sequence to Highly Functionalized Dibenzo[a,c]cycloheptenes
2011
A domino sequence involving various MoCl(5)-mediated oxidations followed by trapping and supposed [3,3]-sigmatropic rearrangement provides a fast access to the full carbon skeleton of metasequirin-B. A variety of different moieties R(1) and R(2) are tolerated.
Synthesis, structure and reactivity of trans-UO22+ complexes of OH-containing ligands †
2000
trans-Dioxouranium dinuclear complexes of a few OH-containing ligands possessing N-, O-binding sites were synthesized and characterised. Seven of these were also structurally characterised by single crystal X-ray diffraction. All these complexes exhibit symmetric U2O2 core structures in addition to having a seven-co-ordinated environment about each uranium centre. Even when the ligand possessed more than one CH2OH group, only one such group was found to be involved both in chelation as well as in bridging. These complexes exhibited facile transmetallation reactions with vanadium and molybdenum precursors. Though their core structures are alike, the complexes differ in their lattice arrangem…
2-exo,5-endo,8,8,10-Pentachlorobornane
2008
The title compound, C(10)H(13)Cl(5), is a polychlorinated monoterpene and a Toxaphene congener. This compound is also the only penta-chlorinated derivative of camphene formed via ionic chlorination. Previously, the title compound was thought to be 2-exo,5-endo,9,9,10-penta-chloro-bornane, but X-ray structural analysis showed it to have a different structure and rather to be 2-exo,5-endo,8,8,10-penta-chloro-bornane. The title compound shows static disorder and almost half the molecule was divided in two partitions with an occupancy ratio of 0.575 (major) to 0.425 (minor). The repulsive close contacts of Cl atoms could possibly be the cause for this disorder.
Stability of Morphine, Morphine-3-Glucuronide, and Morphine-6-Glucuronide in Fresh Blood and Plasma and Postmortem Blood Samples
2001
The present study was designed to determine the stability of morphine and its glucuronides in spiked fresh blood and plasma from live individuals as well as in four authentic postmortem blood specimens for a time interval of up to six months. The samples were stored in glass vials at -20 degrees C, 4 degrees C, and 20 degrees C. Additionally, spiked samples were exposed to light through window glass and subjected to a forced-degradation study at 40 degrees C. Data were established using solid-phase extraction and high-performance liquid chromatography coupled to atmospheric pressure ionization mass spectrometry for isolation and quantitation, providing a sensitive and specific detection met…