A 3D-QSAR model for CYP2D6 inhibition in the aryloxypropanolamine series.

Article Details

Citation

Vaz RJ, Nayeem A, Santone K, Chandrasena G, Gavai AV

A 3D-QSAR model for CYP2D6 inhibition in the aryloxypropanolamine series.

Bioorg Med Chem Lett. 2005 Sep 1;15(17):3816-20.

PubMed ID
15993593 [ View in PubMed
]
Abstract

A comparative molecular similarity index analysis (CoMSiA) has been performed for cytochrome P450 2D6 inhibition on a series of aryloxypropanolamines to determine the factors contributing to this activity. The model is in agreement with a CYP2D6 homology model constructed on the basis of the mammalian CYP2C5 crystal structure. The energy minimized conformations were generated using the systematic search methodology in Sybyl 6.7. The model not only elucidated the relationship between structure and biological activity but, more importantly, provided useful strategies to modulate CYP2D6 affinity in the aryloxypropanolamine series.

DrugBank Data that Cites this Article

Binding Properties
DrugTargetPropertyMeasurementpHTemperature (°C)
BetaxololCytochrome P450 2D6IC 50 (nM)66000N/AN/ADetails
MetoprololCytochrome P450 2D6IC 50 (nM)24000N/AN/ADetails
PropranololCytochrome P450 2D6IC 50 (nM)1900N/AN/ADetails
TimololCytochrome P450 2D6IC 50 (nM)11000N/AN/ADetails