3D-QSAR model of flavonoids binding at benzodiazepine site in GABAA receptors.

@article{Huang20013DQSARMO,
  title={3D-QSAR model of flavonoids binding at benzodiazepine site in GABAA receptors.},
  author={X Q Huang and T. Liu and J D Gu and X M Luo and RuYun Ji and Y Cao and H Xue and Janice T.J. Wong and Bokey Wong and Gang Pei and H. Jiang and K. Chen},
  journal={Journal of medicinal chemistry},
  year={2001},
  volume={44 12},
  pages={
          1883-91
        }
}
  • X. Huang, T. Liu, K. Chen
  • Published 10 May 2001
  • Chemistry, Biology
  • Journal of medicinal chemistry
With flavone as a structural template, three-dimensional quantitative structure-activity relationship (3D-QSAR) studies and ab initio calculations were performed on a series of flavonoids. A reasonable pharmacophore model was built through CoMFA, CoMSIA, and HQSAR analyses and electrostatic potential calculations. A plausible binding mode for flavonoids with GABA(A) receptors was rationalized. On the basis of the commonly recognized binding site, the specific S1 and S2 subsites relating to… 

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