ISSN:0931-8771    

DOI:10.1002/qsar.19910100202

出版商:WILEY‐VCH Verlag    

年代:1991

数据来源: WILEY

摘要:

AbstractThe concentrations of heteroaromatics which inhibit growth of “Tetrahymena pyriformis” are tested for correlation with twelve measures of aromaticity for these compounds together with log P and the molecular connectivity. A two principal component (PC) model accounts for 65% of the total variance and demonstrates the significance of scales of magnetic aromaticity in general and of χMin particular, of log P and of molecular connectivity. PLS treatment using the three descriptors I′x, χMand log P explains 89% of the variance: a single parameter correlation with χMis almost as successful.The potential for the present method to predict toxicities of heterocycles is i

ISSN:0931-8771    

DOI:10.1002/qsar.19910100203

出版商:WILEY‐VCH Verlag    

年代:1991

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19910100204

出版商:WILEY‐VCH Verlag    

年代:1991

数据来源: WILEY

摘要:

AbstractLog P values have been measured for twenty phenyl and benzyl five membered heterocycles and alicyclic analogs that might function as acidic bioisosteres. pKa's have been measured by potentiometric titration in water and 1:1 dioxane‐water. From this experimental data, twelve missing fragmental CLOGP values are derived for use in calculating Log P values according to the Pomona College MedChem program. Log P values of some of the simple benzyl and phenyl heterocycles are compared to those measured for four clinically used drugs containing the same acidic moieties. Sulfonyl urea and acyl sulfonamide moieties have similar pKa and Log P values suggesting that these groups might be explored as bioisostere

ISSN:0931-8771    

DOI:10.1002/qsar.19910100205

出版商:WILEY‐VCH Verlag    

年代:1991

数据来源: WILEY

摘要:

AbstractQuantitative Structure‐Activity Relationships (QSAR) of inhibitors of dopamine (DA)‐ and norepinephrine (NE)‐uptake have been analyzed quantitatively. Previously, we reported that several series of congeners are susceptible to similar substituent effects, and these structurally diverse compounds interact with common receptor points by the hydrophobic interaction of a phenyl group and the hydrogen bonding of a nitrogen atom. In this report, we extended this concept to derive an equation that quantitatively interprets the activity of 113 compounds comprising 6 skeletal groups.Excellent QSAR equations were obtained in which all parameters used were physicochemically significant. Of the parameters adopted therein, the root mean square (rms) of the distances between corresponding pharmacophore was an especially valuable parameter to compare the activity of the structurally diverse compounds. On the other hand, a substituent existing in a specific region of the inhibitor molecule causes steric hindrance with the receptor and interferes with an effective binding of the inhibitor. Lastly, it was concluded that a degree of correspondence of proper pharmacophore to the receptor points, as well as the volume of that specific region, principally determines the binding ability of that congener, and the substituent effect of each compound is added to that fundamental aff

ISSN:0931-8771    

DOI:10.1002/qsar.19910100206

出版商:WILEY‐VCH Verlag    

年代:1991

数据来源: WILEY

摘要:

AbstractComparative studies of performance in exemplary QSAR of the most commonly used structural descriptors derived from molecular graphs were performed. Three diverse series of test compounds were selected for which various property measures existed. One group of compounds were polychlorinated dibenzofurans of determined gas chromatographic retention indices. The second group comprised isomers of general formula C4H8O of known boiling points, refractivity indices and densities. Third set of agents consisted of 2‐substituted isonicotinic acid hydrazides of determined antibacterial activity. The following graph theoretical indices were considered: the Kier and Hall [22] generalized molecular connectivity indices, the Balaban distance sum connectivity index calculated after Barysz et al. [23], the indices of molecular shape of Kier [24], the information indices of neighbourhood symmetry of Sarkar et al. [25]and of Basak et al. [26]. Auxiliary structural parameters, e.g., molecular surface area, were also employed. Significant correlation with molecular mass and intercorrelations among the graph theoretical indices were observed excepting the group of information content indices. For the compounds and properties studied the graph theoretical indices considered appeared unable to provide a size‐independent, meaningful input to property descript

ISSN:0931-8771    

DOI:10.1002/qsar.19910100207

出版商:WILEY‐VCH Verlag    

年代:1991

数据来源: WILEY

摘要:

AbstractA differential molecular connectivity index, ΔmX, has been defined which is the difference between the simple and the valence connectivity indexes of the same order, m, is ΔmX =mX —mXv. The information contained in this index is largely electronic with contributions from adjacent alkyl fragments amounting to the size of m. The electronic information is a quantitation of the pi and lone pair electrons on that part of the fragment defined by m. The index is capable of modeling selected physical properties which are regiospecific within a molecule. Examples include NMR chemical shifts, gas phase basicities, ionization potentials and chromatographic retention inde

ISSN:0931-8771    

DOI:10.1002/qsar.19910100208

出版商:WILEY‐VCH Verlag    

年代:1991

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19910100210

出版商:WILEY‐VCH Verlag    

年代:1991

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19910100211

出版商:WILEY‐VCH Verlag    

年代:1991

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19910100201

出版商:WILEY‐VCH Verlag    

年代:1991

数据来源: WILEY