NDLI: Selection of nutraceutical compounds as COX inhibitors by molecular topology

Content Provider	Springer Nature Link
Author	Gálvez Llompart, María Zanni, Riccardo Romualdi, Patrizia García Domenech, Ramón
Copyright Year	2012
Abstract	QSAR based on molecular topology (MT) has proven to be a very efficient method in drug design and discovery. In this study, some models based on MT have been obtained by linear discriminant analysis (LDA) and artificial neural networks (ANN). Later on, the models were applied to the search of new cyclooxygenase (COX) inhibitors showing anti-inflammatory activity. Moreover, an external validation test has been carried out, yielding 80 % of correct classification within the active compounds and 78.6 % within the inactive. The results from ANN showed a correct classification percentage above 85 % for the test set and of 90 % for the external validation set. The accuracy of the models was also checked using the literature data, upon the carrageenan-induced mice paw edema test. In this case, the models were capable to classify correctly four out of five active compounds as well as two out of the two inactive ones, which enabled the models’ optimization. Finally, a virtual screening on a nutraceutical database was performed, from which ten compounds were selected for their potential COX inhibitory activity. The results shown here enhance MT’s role as a very efficient tool for the discovery of new COX inhibitors with potential anti-inflammatory activity.
Starting Page	3466
Ending Page	3477
Page Count	12
File Format	PDF
ISSN	10542523
Journal	Medicinal Chemistry Research
Volume Number	22
Issue Number	7
e-ISSN	15548120
Language	English
Publisher	Springer-Verlag
Publisher Date	2012-11-23
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	2D-QSAR Nutraceutical COX Molecular topology Linear discriminant analysis Artificial neural network Virtual screening Pharmacology/Toxicology Biochemistry Cell Biology
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Pharmacology, Toxicology and Pharmaceutics

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4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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