An accurate CHARMM compatible force field for bisphosphonate pharmaceuticals

Bisphosphonates (BPs) are important pharmaceuticals, which are widely used in treating various bone disease and as carriers of radio nucleotides for therapeutic and imaging applications [۱]. These compounds are characterized by a P-C-P backbone and two side groups (R۱ and R۲) that determine their activity. Modeling the interaction of BPs and their biological targets (FPPS enzyme and bone mineral) is of special interest for analysis of the mechanism of action of BPs and design of novel more potent derivatives. Such a modeling is initially performed at a molecular mechanical level of theory and availability of force field parameters is the perquisite for it. In this work CHARMM additive force field is parameterized for some derivatives of bisphosphonates according to the CHARMM general force filed (CGenFF) protocol [۲].

کلیدواژه ها:

CHARMM ، Force field ، Bisphosphonates