3-Dimensional quantitative structure-activity relationship and molecular docking studies of tetrasubstituted pyrazole derivatives as inhibitors of cyclooxygenase-2.

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dc.contributor.authorSingh, Kulwinder
dc.contributor.authorMonika
dc.contributor.authorVerma, Neelam
dc.date.accessioned2014-05-07T12:34:02Z
dc.date.available2014-05-07T12:34:02Z
dc.date.issued2014-04
dc.description.abstractBackground: Design and development of new drugs is simplified and made more cost-effective because of the advances in the concepts of Quantitative Structure-Activity Relationship (QSAR) studies. A methodology of QSAR studies is one of the approaches to the rational drug design. Methods: 3-Dimensional QSAR studies were performed on a series of tetrasubstituted pyrazole derivatives by using Scigress Explorer software suite. Docking studies of these compounds were also performed to understand the interactions with amino acid residues of COX-2 protein. Results: The multiple linear regression analysis was used to correlate the physicochemical descriptors with the COX-2 inhibitory activity of 24 training set of compounds and the best QSAR model was developed. The best model was validated using leave-one-out method and found to be statistically significant, with coefficient of determination (r2) of 0.835. This model was further used to predict the COX-2 inhibitory activity of 10 test set of compounds. Docking analysis revealed that most of the compounds formed H-bond interactions with amino acid residues of COX-2 protein (PDB ID: 1CX2). Predicted pIC50 value of one of the test compounds was 7.048 and it showed H-bond interactions with His90 & Tyr355 residues. Conclusion: The present study shall help in rational drug design and synthesis of new selective COX-2 inhibitors with predetermined affinity and activity and provides valuable information for the understanding of interactions between COX-2 and the novel tetrasubstituted pyrazole derivative compounds.en_US
dc.identifier.citationSingh Kulwinder, Monika, Verma Neelam. 3-Dimensional quantitative structure-activity relationship and molecular docking studies of tetrasubstituted pyrazole derivatives as inhibitors of cyclooxygenase-2. International Journal of Research in Medical Sciences. 2014 Apr-Jun; 2(2): 612-619.en_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/150686
dc.language.isoenen_US
dc.source.urihttps://www.msjonline.org/Volume2Issue2/Abstijrms20140546.phpen_US
dc.subjectQSARen_US
dc.subjectMultiple linear regressionen_US
dc.subjectPhysicochemical descriptorsen_US
dc.subjectDockingen_US
dc.subjectCOX-2en_US
dc.subjectScigress exploreren_US
dc.subjectMolegro virtual dockeren_US
dc.title3-Dimensional quantitative structure-activity relationship and molecular docking studies of tetrasubstituted pyrazole derivatives as inhibitors of cyclooxygenase-2.en_US
dc.typeArticleen_US
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