TY - JOUR
T1 - Elaboration of new anti-inflammatory agents using pharmacophore based 3D QSAR of 4, 5-diaryl imidazoline as P2X 7 receptor antagonists
AU - Mehta, Nisha
AU - Chand, Sukhvir
AU - Bahia, Malkeet Singh
AU - Silakari, Om
PY - 2012/2
Y1 - 2012/2
N2 - Present work describes the atom based 3D QSAR analysis using pharmacophore based alignment to explore the essential three dimensional structural feature requirements of study molecules for better antagonism of P2X7 receptor. The best pharmacophore model (HPRRR.13) was developed and used to align study molecules for 3D QSAR analysis. The best QSAR model (HPRRR.13 4) generated with PLS factor 4 showed good values of statistical parameters i.e. R 2 training, SD, F-value, q 2 test, and Pearson-r test. Moreover, the contours of different properties generated using best model were able to explain the variation in the activity of dataset with respect to these properties. The best pharmacophore model was subjected to screen in-house database where it picks some molecules that are reported as COX-2 inhibitors in the literature. Therefore, generated pharmacophore based 3D QSAR model may successfully be used to design new potent congener representatives
AB - Present work describes the atom based 3D QSAR analysis using pharmacophore based alignment to explore the essential three dimensional structural feature requirements of study molecules for better antagonism of P2X7 receptor. The best pharmacophore model (HPRRR.13) was developed and used to align study molecules for 3D QSAR analysis. The best QSAR model (HPRRR.13 4) generated with PLS factor 4 showed good values of statistical parameters i.e. R 2 training, SD, F-value, q 2 test, and Pearson-r test. Moreover, the contours of different properties generated using best model were able to explain the variation in the activity of dataset with respect to these properties. The best pharmacophore model was subjected to screen in-house database where it picks some molecules that are reported as COX-2 inhibitors in the literature. Therefore, generated pharmacophore based 3D QSAR model may successfully be used to design new potent congener representatives
KW - Atom based 3D QSAR
KW - P2X receptor antagonists
KW - PHASE
KW - Pharmacophore
KW - Rheumatoid arthritis
KW - Schrodinger
UR - http://www.scopus.com/inward/record.url?scp=84858219332&partnerID=8YFLogxK
U2 - 10.2174/157018012799079860
DO - 10.2174/157018012799079860
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AN - SCOPUS:84858219332
SN - 1570-1808
VL - 9
SP - 185
EP - 198
JO - Letters in Drug Design and Discovery
JF - Letters in Drug Design and Discovery
IS - 2
ER -