Structure Activity Relationship of Antiproliferative Agents using Multiple Linear Regression

Abstract

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.

QSAR, ADME and docking guided semi-synthesis and in vitro evaluation of 4-hydroxy-α-tetralone analogs for anti-inflammatory activity

“…A statistically validated QSAR model is capable of predicting the biological activity of a new compound within the same series many times faster than the intensive processes of chemical synthesis and biological evaluation. When applied judiciously, QSAR, ADME and docking can save a substantial amount of time, money and human resources [28].…”