NDLI: Pharmacophore generation and atom-based 3D-QSAR of novel 2-(4-methylsulfonylphenyl)pyrimidines as COX-2 inhibitors

Content Provider	Springer Nature Link
Author	Shah, Ujashkumar A. Deokar, Hemantkumar S. Kadam, Shivajirao S. Kulkarni, Vithal M.
Copyright Year	2009
Abstract	Cyclooxygenase-2 (COX-2) inhibitors are widely used for the treatment of pain and inflammatory disorders such as rheumatoid arthritis and osteoarthritis. A series of novel 2-(4-methylsulfonylphenyl)pyrimidine derivatives has been reported as COX-2 inhibitors. In order to understand the structural requirement of these COX-2 inhibitors, a ligand-based pharmacophore and atom-based 3D-QSAR model have been developed. A five-point pharmacophore with four hydrogen bond acceptors (A) and one hydrogen bond donor (D) was obtained. The pharmacophore hypothesis yielded a 3D-QSAR model with good partial least-square (PLS) statistics results. The training set correlation is characterized by PLS factors (r $^{2}$ = 0.642, SD = 0.65, F = 82.7, P = 7.617 e − 12). The test set correlation is characterized by PLS factors (Q $^{2}$ $_{ext}$ = 0.841, RMSE = 0.24,Pearson−R = 0.91). A docking study revealed the binding orientations of these inhibitors at active site amino acid residues (Arg513, Val523, Phe518, Ser530, Tyr355, His90) of COX-2 enzyme. The results of ligand-based pharmacophore hypothesis and atom-based 3D-QSAR give detailed structural insights as well as highlights important binding features of novel 2-(4-methylsulfonylphenyl)pyrimidine derivatives as COX-2 inhibitors which can provide guidance for the rational design of novel potent COX-2 inhibitors.
Starting Page	559
Ending Page	568
Page Count	10
File Format	PDF
ISSN	13811991
Journal	Molecular Diversity
Volume Number	14
Issue Number	3
e-ISSN	1573501X
Language	English
Publisher	Springer Netherlands
Publisher Date	2009-08-11
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Pharmacophore 3D-QSAR COX-2 inhibitor Docking Pharmacy Polymer Sciences Organic Chemistry Biochemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

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