title: [Identification of the polymorphs of clopidogrel bisulfate based on the steric morphology parameters of crystals].
abstract: The crystal form of solid substance had intrinsic correlation with its three dimensional crystal morphology. Based on the characterization of the three dimensional crystal morphology of clopidogrel bisulfate, this research is to establish a model based on the three dimensional morphological parameters. The granular samples composed of polymorphs of clopidogrel bisulfate and microcrystalline cellulose (MCC) were scanned by synchrotron radiation X-ray microscopic CT technology (SR-microCT) and the three dimensional structural models for which were constructed. Seven groups of three dimensional morphological parameters were calculated. Finally, the mathematical model was established with the multi-layer perception (MLP) artificial neutral network methods to identify and predict the polymorphs of clopidogrel bisulfate. The success rate of the model prediction for the polymorphs of clopidogrel bisulfate was 92.7% and the area under the ROC curve was 96.2%. The polymorphs of drugs could be identified and predicted through the numerical description of the three dimensional morphology. The volume, number of the vertices and the surface area were the major determinants for the identification of the polymorphs of clopidogrel bisulfate.
authors.affiliation: Jiangxi University of Traditional Chinese Medicine, Nanchang 330004, China.
authors.forename: Long
authors.initials: L
authors.lastname: Chen
authors.affiliation: Hainan Weikang Pharmaceutical (Qianshan) Co., Ltd., Anqing 246300, China.
authors.forename: Liu-yi
authors.initials: LY
authors.lastname: Wang
authors.affiliation: Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
authors.forename: Xian-zhen
authors.initials: XZ
authors.lastname: Yin
authors.affiliation: Hainan Weikang Pharmaceutical (Qianshan) Co., Ltd., Anqing 246300, China.
authors.forename: Jin-can
authors.initials: JC
authors.lastname: Wang
authors.affiliation: Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
authors.forename: Rui-hao
authors.initials: RH
authors.lastname: Liu
authors.affiliation: Jiangxi University of Traditional Chinese Medicine, Nanchang 330004, China.
authors.forename: Dan
authors.initials: D
authors.lastname: Wang
authors.affiliation: Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
authors.forename: Hai-yan
authors.initials: HY
authors.lastname: Li
authors.affiliation: Jiangxi University of Traditional Chinese Medicine, Nanchang 330004, China.
authors.forename: Wei-feng
authors.initials: WF
authors.lastname: Zhu
authors.affiliation: Jiangxi University of Traditional Chinese Medicine, Nanchang 330004, China.
authors.forename: Ji-wen
authors.initials: JW
authors.lastname: Zhang
mesh_terms: D000077144:Clopidogrel; D003460:Crystallization; D016571:Neural Networks, Computer; D010975:Platelet Aggregation Inhibitors / Q000737:chemistry*; D012372:ROC Curve; D011857:Radiographic Image Interpretation, Computer-Assisted; D017356:Synchrotrons; D013988:Ticlopidine / Q000031:analogs & derivatives* / Q000737:chemistry; D014057:Tomography, X-Ray Computed
chemical_list: D010975:Platelet Aggregation Inhibitors; D000077144:Clopidogrel; D013988:Ticlopidine