Procedures on the Estimation of the Novel Quantitative Structure-Activity Relationship (QSAR) Descriptor σ_<S°> for Poly-Substituted Benzene Series, and Their Polarizabilities
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概要
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Procedures for the estimation of the novel quantitative structure-activity relationship (QSAR) descriptor σ_<S°>, representing the contributions from both dispersion and repulsion interactions, have been presented for the poly-substituted benzene derivatives.Observed values σ_<S°> for C_6H_<6-n>R_n (R=F, Cl, Me, Et : n=2-6)can be given by the equation σ_<S°>(R_n)=a log n+b, where the slope a and the intercept b are also linear against σ_<S°>(mono). Consequently, the slope a and the intercept b estimated from σ_<S°>(mono) and log n afford σ_<S°> for poly-substituted benzene derivatives having an optional set of substituent groups. The values thus obtained agreed well with the observed ones, and were also found to be linear against Σσ_<S°>(mono), where the correction of the number of symmetry should be taken into account.Furthermore, the net increases of polarizabilities Δα for the tetra-, penta-, and hexa-substituted benzene series from benzene reference are approved to be expressed by the linear relation against ΣΔα(mono).
- 公益社団法人日本薬学会の論文
- 1991-02-25
著者
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川木 秀子
Faculty of Pharmaceutical Sciences, Kinki University
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佐々木 喜男
Faculty of Pharmaceutical Sciences, Osaka University
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佐々木 喜男
Faculty Of Pharmaceutical Sciences Osaka University
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高木 達也
Faculty of Pharmaceutical Sciences, Osaka University
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高木 達也
Genome Information Research Center Osaka University
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川木 秀子
Faculty Of Pharmaceutical Sciences Kinki University
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