title: Modeling the interaction of seven bisphosphonates with the hydroxyapatite(100) face.
abstract: The interaction of seven pamidronate bisphosphonate (Pami-BPs) and its analogs with the hydroxyapatite (HAP) (100) surface was studied using density functional theory (DFT) and molecular dynamic (MD) methods. Partial Mulliken oxygen atomic charges in protonated structures were calculated at the level of B3LYP/6-31G*. The MD simulation was performed using the Discover module of Material Studio by compass force field. The results indicate the abilities of donating electrons of the oxygen atoms of the phosphate groups that are closely associated with the antiresorptive potency. The binding energies, including vdw and electrostatic, are used to discuss the mechanism of antiresorption. The results of calculations show that the strength of interaction of the HAP (100) face with the bisphosphonates is N(4) > N(6) > N(7) > N(5) > N(3) > N(2) > N(1) according to their experimental pIC(50) values.
authors.affiliation: Institute of Industrial Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China.
authors.forename: Chunyu
authors.initials: C
authors.lastname: Chen
authors.forename: Mingzhu
authors.initials: M
authors.lastname: Xia
authors.forename: Lei
authors.initials: L
authors.lastname: Wu
authors.forename: Chao
authors.initials: C
authors.lastname: Zhou
authors.forename: Fengyun
authors.initials: F
authors.lastname: Wang
mesh_terms: D001862:Bone Resorption / Q000188:drug therapy / Q000517:prevention & control; D003198:Computer Simulation; D004164:Diphosphonates / Q000737:chemistry / Q000378:metabolism* / Q000494:pharmacology / Q000627:therapeutic use; D017886:Durapatite / Q000737:chemistry / Q000378:metabolism*; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D010010:Osteoclasts / Q000187:drug effects / Q000473:pathology; D010100:Oxygen / Q000737:chemistry; D011522:Protons; D014867:Water / Q000737:chemistry
chemical_list: D004164:Diphosphonates; D011522:Protons; D014867:Water; D017886:Durapatite; D010100:Oxygen