Two dimensional- quantitative Structure activity relationships -2, 3 diarylthiophenes as selective COX-1-2 inhibitors
Mukesh Chandra Sharma · 2009
A Quantitative Structure Activity Relationship Study on a series of substituted 2, 3 DIARYLTHIOPHENES AS SELECTIVE COX-2 AND COX-1 INHIBITORS was made using combination of various thermodynamic electronic and spatial descriptors. Several statistical expressions were developed using stepwise multiple liner regression analysis. The best quantitative structure activity relationship models were further validated by leave-one-out method of cross-validation. The best quantitative structure activity relationship COX-1 model was selected having a correlation coefficient (r) of 0.8672 and cross-validated correlation coefficient (Q 2 ) of 0.76 and COX-2 model was selected having a correlation coefficient (r) of. 0.9070 and cross-validated correlation coefficient (Q 2 ) of 0.85. The study indicates that thermodynamic descriptors (torsion energy, LogP, HF, Ovality, molar refractivity and Vander Waals energy) and electronic descriptor (HOMO, lowest unoccupied molecular orbital) play an important role for the non-steroidal antiinflammatory drugs. The quantitative structure activity relationship study provides important structural insights in designing of COX -1/-2 Inhibitors.