Journal
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
Volume 43, Issue 1, Pages 324-336Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci0200321
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Funding
- NIGMS NIH HHS [P01-GM 62195] Funding Source: Medline
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4D-QSAR analysis was applied to a training set of 38 flavonoids where affinity constants, Ki, to the GABA(A) benzodiazepine receptor site, BzR, were determined. It was found that the -logKi values of the compounds are highly dependent on the size and electrostatics character of the substituents at the R-3' and R-6 positions of the flavonoid scaffold. Polar negative groups correctly embedded in the R-3' and/or R-6 suhstituents are predicted to increase -logKi values. A planar conformation of the flavonoid scaffold was found not to be a requirement for the flavonoids to be active. A test set of four compounds was used to evaluate the predictivity of the 4D-QSAR models.
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