title: The theoretical and experimental study on dicalcium phosphate dehydrate loading with protocatechuic aldehyde.
abstract: The aim of this study is to investigate the interaction between dicalcium phosphate dihydrate (CaHPO(4) x 2H(2)O, DCPD) and Protocatechuic aldehyde (C(7)H(6)O(3), Pca), which is the water-soluble constituents of Chinese Medicine, Salvia Miltiorrhiza Bunge (SMB), by calculating the absorption energy through molecular dynamics simulation. Furthermore, the effects of functional groups of Pca and temperature on Pca adsorbed by DCPD are calculated respectively. DCPD/Pca and DCPD were analyzed by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and thermogravimetric analysis (TG). The simulation results showed that Pca mostly absorbed on the (0 2 0) surface of DCPD. The aldehyde group of Pca played a moren important role on the adsorption of Pca on DCPD than hydroxyl did, while temperature had no distinct effects on the adsorption. XRD results indicated that Pca induced the preferential growth of (0 2 0) crystal surface in DCPC/Pca whereas it had no influence on the crystal structure, the crystallinity and grain size of DCPD. FTIR and TG results showed that the characteristic peak of Pca was at 1295 cm(-1) and the content of Pca in DCPD was 16%, respectively. The present results show that molecular dynamics simulation is a very effective and complementary method to study the interaction between materials and medicine.
authors.affiliation: Key Laboratory of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu, 610031, China.
authors.forename: Yuehua
authors.initials: Y
authors.lastname: Guo
authors.forename: Shuxin
authors.initials: S
authors.lastname: Qu
authors.forename: Xiong
authors.initials: X
authors.lastname: Lu
authors.forename: Haodong
authors.initials: H
authors.lastname: Xie
authors.forename: Hongping
authors.initials: H
authors.lastname: Zhang
authors.forename: Jie
authors.initials: J
authors.lastname: Weng
mesh_terms: D001547:Benzaldehydes / Q000737:chemistry*; D002130:Calcium Phosphates / Q000737:chemistry*; D002396:Catechols / Q000737:chemistry*; D055598:Chemical Phenomena; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared; D013499:Surface Properties; D013696:Temperature; D013818:Thermogravimetry; D014961:X-Ray Diffraction
chemical_list: D001547:Benzaldehydes; D002130:Calcium Phosphates; D002396:Catechols; C005581:protocatechualdehyde; C494366:calcium phosphate, dibasic, dihydrate