ISSN: 1875-614X (Online)
ISSN: 1871-5230 (Print)


Volume 13, 3 Issues, 2014


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Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry

Formerly: Current Medicinal Chemistry - Anti-Inflammatory and Anti-Allergy Agents

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Editor-in-Chief:
Bahar Tunctan
Department of Pharmacology
Faculty of Pharmacy
Mersin University
Mersin, 33169
Turkey


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Drug Analogs of COX-2 Selective Inhibitors Lumiracoxib and Valdecoxib Derived from in silico Search and Optimization

Author(s): Ronald Bartzatt

Affiliation: University of Nebraska, Durham Science Center, 6001 Dodge Street, Omaha, Nebraska 68182.

Abstract

The medicinal activity of COX-2 inhibitors are sufficiently beneficial to urge the search for new drug designs. This study presents 16 analogs of lumiracoxib and 10 analogs to valdecoxib having properties suitable as COX-2 inhibitors. For lumiracoxib analogs the mean Log P, polar surface area, and formula weight are 3.00, 70.46 A2, and 276.60, respectively. For valdecoxib analogs the mean Log P, polar surface area, and formula weight are 3.65, 68.46 A2, and 322.32, respectively. Grubb’s test analysis of seven properties for seven known COX-2 selective inhibitors and those of 26 analog compounds indicated no outliers. The unpaired t-test compared Log P and polar surface area of seven known COX-2 inhibitors to all 26 analogs and found no difference. All 26 analogs showed no violation of the Rule of 5, this being an indicator of favorable bioavailability. Hierarchical cluster analysis by single linkage indicated lumiracoxib is most similar to analogs 2, 4, 5, 6, 7, 9, 10, 11, 14, 15, 16, and 17. Valdecoxib has highest similarity to analogs 8, 19, 21, 22, 23, 26, 27, and 28. Multiple regression analysis successfully produced equations for prediction of similar compounds to lumiracoxib and valdecoxib. Path analysis indicated that number of atoms, oxygen & nitrogen atoms, and Log P are the greatest determinants for formula weight for known COX-2 inhibitors. Criteria for molecular properties is established for identifying COX-2 inhibitors. These 26 analogs show much potential for active COX-2 inhibition.

Keywords: Anti-inflammatory, COX-2, cyclooxygenase, lumiracoxib, pattern recognition, valdecoxib.

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Article Details

Volume: 13
Issue Number: 1
First Page: 17
Last Page: 28
Page Count: 12
DOI: 10.2174/18715230113129990019
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