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Structure Activity Relationship of Antiproliferative Agents using Multiple Linear Regression
Author(s) -
Winfield Leyte L.,
Inniss Tasha R.,
Smith Dayle M.
Publication year - 2009
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2009.00863.x
Subject(s) - celecoxib , quantitative structure–activity relationship , cyclooxygenase , drug development , pharmacology , prostate cancer , computational biology , colorectal cancer , cancer , drug , medicine , cancer research , chemistry , biology , stereochemistry , enzyme , biochemistry
With cancer‐related fatalities being the second leading cause of death in the USA, understanding the activity of effective chemotherapeutic agents is critical to addressing prostate and other cancers. Celecoxib, an FDA‐approved drug for the treatment of colon tumors, has been used successfully as a lead compound in the development of antiproliferative agents. The ability of celecoxib to inhibit the development and progression of tumors has been connected to a number of mechanisms of actions that are both dependent on and independent of its cyclooxygenase‐2 activity. A structure‐based approach has been employed to develop a model that underscores the structural significance of celecoxib as an antiproliferative agent. By evaluating the structure activity of this library of molecules, we were able to create a QSAR model for predicting the antiproliferative activity of structurally similar molecules. The development of the model will be presented in this paper.