Journal of Integrative Natural Science (통합자연과학논문집)

The Basic Science Institute Chosun University (조선대학교 기초과학연구원)
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Holographic Quantitative Structure-Activity Relationship (HQSAR) Study of 3,4-Dihydroxychalcone Derivatives as 5-Lipoxygenase Inhibitors

  • Gadhe, Changdev G. (Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research)
  • Received : 2011.07.12
  • Accepted : 2011.08.31
  • Published : 2011.09.30
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Abstract

Holographic quantitative structure-activity relationships (HQSAR) is a useful tool to correlates structures with their biological activities. HQSAR is a two dimensional (2D) QSAR methodology, which generates QSAR equations through 2D fingerprint and correlates it with biological activity. Here, we report a 2D-QSAR model for a series of fifty-one 3,4-dihydroxychalcones derivatives utilizing HQSAR methodology. We developed HQSAR model with 6 optimum numbers of components (ONC), which resulted in cross-validated correlation coefficient ($q^2$) of 0.855 with 0.283 standard error of estimate (SEE). The non-cross-validated correlation coefficient (r2) with 0.966 indicates the model is predictive enough for analysis. Developed HQSAR model was binned in to a hologram length of 257. Atomic contribution map revealed the importance of dihydroxy substitution on phenyl ring.

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References

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