摘要:

AbstractThe inhibition of Bovine Carbonic Anhydrase B (BCA‐B) by an appropriately designed set of meta‐ and para‐substituted benzenesulfonamides was studied. From the results the following quantitative structure‐activity relationship was derived: log 1/Ki = 0.95 σ + 0.54 π – 0.35 B5,3+ 6.29. In this equation Ki is the inhibition constant, σ is the Hammett constant, π is the hydrophobic parameter and B5,3is the sterimol steric parameter for the meta substituents. Using this equation we designed, synthesized and successfully predicted Ki for a new congener intended to maximize the inhibitory potency (1/Ki). The interactions involved in the enzyme‐inhibitors binding as suggested by the correlation equation, have been tentatively interpreted using computer built 3‐D molecular models based on the published X‐ray crystallographic coordinates of the free and inhibitor‐bound carbonic anhydrase. The results from our analyses have been compared with those obtained in some p

ISSN:0931-8771    

DOI:10.1002/qsar.19890080102

出版商:WILEY‐VCH Verlag    

年代:1989

数据来源: WILEY

摘要:

AbstractIt is shown that van der Waals volumes of 1‐atomic fragments, c.q. hydrides, can be predicted accurately via indices denoting the number of non‐hydrogen valence electrons. The introduction of a principal quantum number dependence of orbital volumes turned out to be necessary, which led to a modified molecular connectivity model. From these fragmental indices molecular valence electron indices were derived, which are demonstrated to be accurate predictors of the molecular volume of polycyclic aromatic compounds in an additive mo

ISSN:0931-8771    

DOI:10.1002/qsar.19890080103

出版商:WILEY‐VCH Verlag    

年代:1989

数据来源: WILEY

摘要:

AbstractData for 216 partition coefficients in propylene glycol dipelargonate (PGDP) are given, along with 80 derived fragment values and a scheme for calculating the p.e. 2 correction from which many more logPvalues can be derived. PGDP logPandf‐values are contrasted with those of octanol and discussed in terms of the differing balance of proton donor/acceptor properties which these solvents show. It is suggested that PGDP, in conjunction with octanol, can be used as a model solvent probe for membrane binding and transport characteristics in ways that may have special relevance to biological selectivit

ISSN:0931-8771    

DOI:10.1002/qsar.19890080104

出版商:WILEY‐VCH Verlag    

年代:1989

数据来源: WILEY

摘要:

AbstractA set of a hundred aromatic substituents were multivariately characterized by nine descriptor variables taken from the literature. From the 9*100 data set were calculated four principal properties for the aromatic substituents as the four first dimensions in a principal components analysis, PCA. The first three principal properties were used to develop a strategy for selecting substituents from eight subgroups according to a factorial design.

ISSN:0931-8771    

DOI:10.1002/qsar.19890080105

出版商:WILEY‐VCH Verlag    

年代:1989

数据来源: WILEY

摘要:

AbstractIn searching for better structure‐activity correlations frequently one considers various fragments as the underlying key elements for improving the correlation. We address here the search for useful fragments and discuss some criteria for their selection. The approach, which is essentially a graph theoretical one, is based on characterization of fragments by suitably weighted paths. As an illustration we re‐examined the correlation between the antiviral activity of a series of alkyl substituted benzimidazoles and their structures represented by connectivity indices. Fragment path numbers provide an alternative representation which allows additional discussion and additional conclusions concerning QSAR applicati

ISSN:0931-8771    

DOI:10.1002/qsar.19890080106

出版商:WILEY‐VCH Verlag    

年代:1989

数据来源: WILEY

摘要:

AbstractIn a previous study of the conformation‐activity relationships of antidepressant drugs a pharmacophore hypothesis was developed. This report shows that an incorrect structure of viloxazine was used to validate the hypothesis and comments on the relevance of the fit of the correct structure of viloxazine to the pharmacophor

ISSN:0931-8771    

DOI:10.1002/qsar.19890080107

出版商:WILEY‐VCH Verlag    

年代:1989

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19890080109

出版商:WILEY‐VCH Verlag    

年代:1989

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19890080110

出版商:WILEY‐VCH Verlag    

年代:1989

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19890080101

出版商:WILEY‐VCH Verlag    

年代:1989

数据来源: WILEY