NDLI: Quantitative analysis of structure-activity relationships of tetrahydro-2H-isoindole cyclooxygenase-2 inhibitors

Content Provider	Springer Nature Link
Author	Khayrullina, V. R. Gerchikov, A. Ya. Lagunin, A. A. Zarudii, F. S.
Copyright Year	2015
Abstract	Using the GUSAR program, structure-activity relationships on inhibition of cyclooxygenase-2 (COX-2) catalytic activity were quantitatively analyzed for twenty-six derivatives of 4,5,6,7-tetrahydro-2H-isoindole, 2,3-dihydro-1H-pyrrolyzine, and benzothiophene in the concentration range of 0.6–700 nmol/liter IC50 values. Six statistically significant consensus QSAR models for prediction of IC50 values were designed based on MNA- and QNA-descriptors and their combinations. These models demonstrated high accuracy in the prediction of IC50 values for structures of both training and test sets. Structural fragments of the COX-2 inhibitors capable of strengthening or weakening the desired property were determined using the same program. This information can be taken into consideration on molecular design of new COX-2 inhibitors. It was shown that in most cases, the influence of structural fragments on the inhibitory activity of the studied compounds revealed with the GUSAR program coincided with the results of expert evaluation of their effects based on known experimental data, and this can be used for optimization of structures to change the value of their biological activity.
Starting Page	74
Ending Page	86
Page Count	13
File Format	PDF
ISSN	00062979
Journal	Biochemistry (Moscow)
Volume Number	80
Issue Number	1
e-ISSN	16083040
Language	English
Publisher	Pleiades Publishing
Publisher Date	2015-01-21
Publisher Place	Moscow
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	cyclooxygenase-2 inhibitors GUSAR QSAR models QNA and MNA descriptors analysis of structure-activity relationships Biochemistry Bioorganic Chemistry Microbiology Biomedicine general
Content Type	Text
Resource Type	Article
Subject	Biochemistry Biophysics Geriatrics and Gerontology

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