A C harge Density Anal ysis of Pro tein-Ligand Bindin g in the active site of FP PS enzyme

Nitrog en-containing Bisphosp honates (N-BP), such as zoledron ate (۱), and pamidronate (۲),are an important class of dru g molecules that are currently us ed to treat avariety of bone resorption diseases, such as osteoporo sis, Paget’s disease, and hyper calcemia d ue to malig nancy [۱]. N-BP s act by inhibiting t he enzyme farnesyl p yrophosphate synthase (FPPS) within osteoclasts, the cells responsi ble for bone resorption. It has been shown former has about ۱۰۰-fold higher bone resorption activity than latter. Here, we condu cted QTAIM [۲] calcul ations for th ese famous drug and their surrounding residues using the DFT methods to compare their poten cy as FPPS inhibitors on the basis of their interactions with FPPS.

کلیدواژه ها:

bisphosphonates ، FPPS enzyme ، Protein-Ligand interaction ، QTAIM