Title of article :
QSAR analysis of meclofenamic acid analogues as selective COX-2 inhibitors
Author/Authors :
Tamanna Narsinghani، نويسنده , , S.C. Chaturvedi، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2006
Pages :
8
From page :
461
To page :
468
Abstract :
The use of quantitative structure–activity relationships, since its advent, has become increasingly helpful in understanding many aspects of biochemical interactions in drug research. This approach was utilized to explain the relationship of structure with biological activity of selective COX-2 inhibitors. The enormity of the COX-2 discovery is reflected in the unprecedented speed at which research laboratories have sought to validate its clinical implications. Presented herein is a series of 21 derivatives of meclofenamic acid with selective COX-2 inhibitory activity. Several statistically significant regression expressions were obtained for both COX-1 and COX-2 inhibition using sequential multiple linear regression analysis method. Two of these models were selected and validated further, which revealed the importance of Kier molecular flexibility index for COX-2 inhibitory activity and the number of hydrogen bond donor atoms for COX-1 inhibitory activity. Additionally, linear correlation of molecular flexibility with COX-1 and COX-2 inhibitory activities revealed that flexibility of molecules at COX-2 active site can improve the selectivity of COX-2 inhibitors.
Keywords :
COX-1/COX-2/MOE/QSAR/meclofenamic acid analogues
Journal title :
Bioorganic & Medicinal Chemistry Letters
Serial Year :
2006
Journal title :
Bioorganic & Medicinal Chemistry Letters
Record number :
796398
Link To Document :
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