Holographic Quantitative Structure-Activity Relationship (HQSAR) Study of 3,4-Dihydroxychalcone Derivatives as 5-Lipoxygenase Inhibitors
نویسنده
چکیده
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 3,4dihydroxychalcones derivatives utilizing HQSAR methodology. We developed HQSAR model with 6 optimum numbers of components (ONC), which resulted in cross-validated correlation coefficient (q) 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.
منابع مشابه
Quantitative structure activity relationship study of inhibitory activities of 5-lipoxygenase and design new compounds by different chemometrics methods
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