A Theoretical Study on the Structural Features of Bisphosphonate Pharmaceuti cals

Bisphosphonates (BPs) are analogues of the naturally occurring inorganic pyrophosphate in which the oxygen in P-O-P has been replaced by a carbon, resulting in a me tabolically stable P-C-P structure. These drugs represent a large contribution to the global pharmaceutical market and are w idely used in treatmen t of a variety of bonedisease such as osteoporosis, Paget’ s disease a nd hypercalcemia due to malignancy. Although these experimental st udies shed s ome light on the structure-activity relationships of BPs, it is still an open theoretical question that how small struc tural modifications of BPs may lead to extens ive alteratio ns in their physicochem ical, biolog ical and toxicological characteristics. In this regard a detailed struct ural analysis of BPs u nder a well-defined theoretical frame-work is necessary for prediction of their activities. T hus the knowledge of conformational states of pamidrona te is a perqui site for study of its inte raction and complexation with relevant metallic cations.

کلیدواژه ها:

Pami dronate ، Bis phosphonate ، Conformational search ، Hydrogen bond