An Improved Understanding of Bisphosphonates Through Computational Techniques

Abstract

A number of bisphosphonates are currently used to treat human bone resorption disorders. In recent years, these compounds have been shown to have additional biological properties, such as the ability to inhibit the growth of parasite cells and the ability to stimulate human gammadelta T cells. We have used computational techniques, such as CoMSIA and pharmacophore modeling, together with experimental data, to explain these secondary activities. In addition, this work has led to the discovery of new, highly-potent bisphosphonates, which could be useful in the treatment of human bone resorption diseases, parasitic diseases, and in the immunotherapeutic treatment of some diseases, such as cancer.