Structure-activity relationships derivatives

Nicolotti O, Gillet VJ, FlemingPJ, Green DVS (2002) Multiobjective optimization in quantitative structure-activity relationships deriving accurate and interpretable QSARs. J Med Chem 23 5069-5080... 

In keeping with this method, several approaches have been developed to document methods and dose-response relationships for irritation in humans. This work suggests that, at least for nonreactive compounds such esters, aldehydes, ketones, alcohols, carboxylic acids, aromatic hydrocarbons, and pyridine, the percentage of vapor pressure saturation of a compound is a reasonable predictor of its irritant potency. Specific physical properties of molecules predict overall irritation potential. This work is based on the identification of irritant thresholds for homologous series of specific agents. Quantitative structure-activity relationships derived from such work suggests a reasonable model to explain mucosal irritation. 

Nicolotti, O., Gillet, V., Fleming, R, Green, D. Multi-objective optimisation in quantitative structure-activity relationships deriving... 

A First Set of Structure-Activity Relationships Derived from the Structures of... 

Multiobjective Optimization in Quantitative Structure-Activity Relationships Deriving Accurate and Interpretable QSARs. 

Structure-Activity Relationships Among Aminoglycoside Derivatives... 

Hundreds of flavonols have been isolated and characterized many of them are biologically active. Hence a great synthetic interest has arisen. Some of the efforts have concentrated on the synthesis of naturally oecurring flavonols while others have focused on the synthesis of flavonol derivatives for structure activity relationships. ... 

On the other hand, multimodality of biological activities of melatonin is well known. Therefore various derivatives are needed for carrying out its structure-activity relationship study. 1-Hydoxymelatonin (19) would be a suitable seed for developing yet unknown results. 

Structure activity relationships, i.e., the total pattern of change in a biological activity as a function of chemical structure, typically derived from a comparison within a chemical series so that the biological effects of substitution at each structural position may be determined and correlated. 

Astles PC, Brealey C, Brown TJ, Facchini V, Handscombe C, Harris NV, McCarthy C, McLay IM, Porter B, Roach AG, Sargent C, Smith C, Walsh RJA. Selective endothelin A receptor antagonists. 3. Discovery and structure-activity relationships of a series of 4-phenoxybutanoic acid derivatives. J Med Ghent 1998 41 2732-44. 

Flohr S, Kurz M, Kostenis E, Brkovich A, Fournier A, Klabunde T. Identification of nonpeptidic urotensin II receptor antagonists by virtual screening based on a pharmacophore model derived from structure-activity relationships and nuclear magnetic resonance studies on urotensin II. J Med Ghent 2002 45 1799-805. 

Schon U, Antel J, Bruckner, Messinger J. Synthesis, pharmacological characterization, and quantitative structure-activity relationship analyses of 3,7,9,9-tetraalkylbispidines derivatives with specific bradycardic activity. J Med Chem 1998 41 318-31. 

Suzuki et al. [52] synthesized a series of isoaurostatin derivatives (VIII) and evaluated their inhibitory activities as well as structure-activity relationships against topo I and II. They predicted from their results that the addition of hydroxyl groups on aromatic rings increases the activity. From the in-... 

Sultankhodzhaev MN et al. (2005) Tyrosinase inhibition studies of diterpenoid alkaloids and their derivatives structure-activity relationships. Nat Prod Res 19(5) 517-522... 

Abstract Protoberberine alkaloids and related compounds represent an important class of molecules and have attracted recent attention for their various pharmacological activities. This chapter deals with the physicochemical properties of several isoquinoline alkaloids (berberine, palmatine and coralyne) and many of their derivatives under various environmental conditions. The interaction of these compounds with polymorphic DNA structures (B-form, Z-form, H -form, protonated form, triple helical form and quadruplex form) and polymorphic RNA structures (A-form, protonated form, triple helical form and quadruplex form) reported by several research groups, employing various analytical techniques such as spectrophotometry, spectrofluorimetry, circular dichro-ism, NMR spectroscopy, viscometry as well as molecular modelling and thermodynamic analysis to elucidate their mode and mechanism of action for structure-activity relationships, are also presented. 

The structure/activity relationships for the methisazone, 3a, derivatives against adenoviruses and poxviruses have been shown to be similar [78]. Pearson and Zimmerman [79] demonstrated that all three types of polioviruses are inhibited by 2-acetylpyridine JV-dibutylthiosemicarbazone, which is similar to 3a, by blocking viral RNA synthesis. A 3-substituted triazinoindole derivative of isatin was effective against several strains of rhinovirus in tissue culture the mechanism of action is unknown [80]. 

Deswal, S., Roy, N. Quantitative structure activity relationship of benzoxazinone derivatives as neuropeptide Y Y5 receptor antagonists. Eur. J. Med. Chem. 2006, 41, 552-557. 

C. N., Boutina, D., Beck, G., Sherbom, B., Cooper, J., Platts, J. A. Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors. J. Pharm. Sci. 2001, 90, 749-784. 

In this chapter, the voltammetric study of local anesthetics (procaine and related compounds) [14—16], antihistamines (doxylamine and related compounds) [17,22], and uncouplers (2,4-dinitrophenol and related compounds) [18] at nitrobenzene (NB]Uwater (W) and 1,2-dichloroethane (DCE)-water (W) interfaces is discussed. Potential step voltammetry (chronoamperometry) or normal pulse voltammetry (NPV) and potential sweep voltammetry or cyclic voltammetry (CV) have been employed. Theoretical equations of the half-wave potential vs. pH diagram are derived and applied to interpret the midpoint potential or half-wave potential vs. pH plots to evaluate physicochemical properties, including the partition coefficients and dissociation constants of the drugs. Voltammetric study of the kinetics of protonation of base (procaine) in aqueous solution is also discussed. Finally, application to structure-activity relationship and mode of action study will be discussed briefly. 

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