Quantitative Analysis of Ligand

Quantitative analysis of ligand-receptor interaction, in Comprehensive Medicinal Chemistry, vol. Hi ... 

The simplest form of regression is multiple linear regression (MLR), Y = XB + E. Here, X contains the descriptors, [di... dn] B contains the regression coefficients, Y contains the figures of merit and E contains the residuals. One well known example of MLR is the relationship shown in Equation (6.9). This model requires a few well-characterized parameters d. .. dn, which are usually derived from experimental measurements or from QM calculations. There are several applications of MLR in catalysis, eg., the quantitative analysis of ligand effects (QALE) model developed by Fernandez et al. [90]. 

Fernandez, A.L., Reyes, C., Prock, A. and Giering, W.P. (2000) The stereoelectronic parameters of phosphites. The quantitative analysis of ligand effects (QALE)./. Chem. Soc., Perkin Trans. 2, 1033. 

Giering and coworkers have combined electrochemical and spectroscopic analyses to develop a method, the quantitative analysis of ligand effects (QALE), for the separation of P-donor ligands into pure a donors and those with a significant degree of phosphorus n acceptor character (Figure 4). 

Application of standard quantitative analysis of ligand effects (QALE) methodology enabled the rate constants for the reactions of Ru3(GO)i2 with 32 phosphine ligands to be analyzed according to the electronic and steric properties of the nucleophiles. It was unexpectedly found necessary to include what has become known as the aryl effect in this analysis, together with a positive contribution to the rates due to the 7r-acidity of phosphite nucleo-philes. ... 

Figure 13, indicates that the first mole of phenol is released in <30 s, the same elapsed time for the chemiluminescence to reach a maximum intensity. In fact, the measured rate constant r, for the rise in the chemiluminescence emission, is identical to the rate of the first phenol s release from the oxalate ester. Furthermore, the slower rate of release of the second phenol ligand has a rate constant that is identical to the chemiluminescence decay rate f. Thus, the model allows a quantitative analysis of the reaction mechanism, heretofore not available to us. We intend to continue this avenue of investigation in order to optimize the chemiluminescence efficiencies under HPLC conditions and to delineate further the mechanism for peroxy-oxalate chemiluminescence. 

The applications of EPR spectroscopy reviewed in the present chapter are based on the sensitivity of the spectrum displayed by iron-sulfur centers to various characteristics, such as the redox state of the center, the distribution of the valences on the iron ions, the nature and the geometry of the ligands, and the presence of nearby paramagnetic species. Although considerable progress has been made during the past few years in the quantitative analysis of these various effects in the case of the conventional iron-sulfur centers described in Section II, the discovery of centers exhibiting unusual EPR properties as... 

Menziani, M.C., Fanelli, F., Cocchi, M. and De Benedetti, P.G. (1996) The heuristic-direct approach to quantitative structure-activity relationship analysis of ligand-G protein coupled receptor complexes, in Membrane Protein Models Experiment, Theory and Speculation (ed. J. Findlay), Bios Science Publications, pp. 113-131. 

KrishnaNR, JayalakshmiV (2008) Quantitative Analysis of STD-NMR Spectra ofReversibly Forming Ligand-Receptor Complexes. 273 15-54... 

Of special interest is the nitrate electrode, which has found many applications in quantitative analysis of nitrates in biological fluids and agricultural products. A nitrate-selective electrode [132] based on a tributyl-octadecylphosphonium ligand is also selective for perrhenate and perchlorate ions. 

Kasai, K., Ishii, S. Quantitative analysis of afSnity chromatography of trypsin. A new technique for investigation of protein-ligand interaction. J Biochem 1975, 77, 261-264. 

A thorough understanding of the biochemical significance of ligand binding to macromolecules comes only from a quantitative analysis of the strength of binding. (In biochemistry, a small molecule that binds to... 

Like infrared spectrometry, Raman spectrometry is a method of determining modes of molecular motion, especially the vibrations, and their use in analysis is based on the specificity of these vibrations. The methods are predominantly applicable to die qualitative and quantitative analysis of covalently bonded molecules rather than to ionic structures. Nevertheless, they can give information about the lattice structure of ionic molecules in the crystalline state and about the internal covalent structure of complex ions and the ligand structure of coordination compounds both in the solid state and in solution. 

GPCR interactions with ligand and G protein are represented by the ternary complex formalism (Fig. 2A Christopoulos and Kenakin, 2002 De Lean et al, 1980 Sam am a et al, 1993). The quantitative analysis of the soluble assembly system formally requires inclusion of soluble G protein due to the use of a crude receptor preparation. These soluble G proteins compete with the G protein attached to the G-beads for the solubilized receptor as shown in Fig. 2C (Simons et al, 2003, 2004). Experimental values from G-beads (Fig. 3) were fitted with the calculations of bead-bound receptors (RG k..i< + ARG k. i< ) based on this model, which includes soluble G proteins. Simulations were made by Mathematica , numerically solving the series of... 

Kent, R. S., De Lean, A., and Lefkowitz, R. J. (1980). A quantitative analysis of beta-adrenergic receptor interactions Resolution of high and low affinity states of the receptor by computer modeling of ligand binding data. Mol. Pharmacol. 17, 14-23. 

Heteroaromatic sulfoxides and sulfones ligand exchange and coupling in sulfuranes and //Avo-substitutions, 49, 1 Heteroaromatic systems, Claisen rearrangements in, 42, 203 Heteroaromatics, quantitative analysis of steric effects in, 43, 173 Heterocycles aromaticity of, 17, 255 chiral induction using, 45, 1 containing the sulfamide moiety,... 

---