Evaluate the ability of PVP to inhibit crystallization of amorphous solid dispersions by density functional theory and experimental verify

	Evaluate the ability of PVP to inhibit crystallization of amorphous solid dispersions by density functional theory and experimental verify
	Zhang, Jianbin 1,2; Wang, Bing 1,2; Wang, Dandan 3; Zhao, Shan 1,2; Huang, Xiaobin 1; Lv, Yan 1,2; Liu, Xiaocen 1,2; Lv, Guojun 1; Ma, Xiaojun 1
刊名	EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
	2017
卷号	96 页码:45-52
关键词	Hydrogen bonding interactions Crystallization Amorphous solid dispersions Miscibility DFT
英文摘要	In this study, we used density functional theory (DFT) to predict polymer-drug interactions, and then evaluated the ability of poly (vinyl pyrrolidone) (PVP) to inhibit crystallization of amorphous solid dispersions by experimental- verification. Solid dispersions of PVP/resveratrol (Res) and PVP/griseofulvin (Gri) were adopted for evaluating the ability of PVP to inhibit crystallization. The density functional theory (DFT) with the B3LYPwas used to calculate polymer-drug and drug-drug interactions. Fourier transform infrared spectroscopy (FTIR) was used to confirm hydrogen bonding interactions. Polymer-drug miscibility and drug crystallinity were characterized by the modulated differential scanning calorimetry (MDSC) and X-ray powder diffraction (XRD). The release profiles were studied to investigate the dissolution advantage. DFT results indicated that EPVP-Res > ERes-Res (E: represents hydrogen bonding energy). A strong interaction was formed between PVP and Res. In addition, Fourier transform infrared spectroscopy (FTIR) analysis showed hydrogen bonding formed between PVP and Res, but not between PVP and Gri. MDSC and XRD results suggested that 70-90 wt% PVP/Res and PVP/Gri solid dispersions formed amorphous solid dispersions (ASDs). Under the accelerated testing condition, PVP/Res dispersions with higher miscibility quantified as 90/10 wt% were more stable than PVP/Gri dispersions. The cumulative dissolution rate of 90 wt% PVP/Res dispersions still kept high after 90 days storage due to the strong interaction. However, the cumulative dissolution rate of PVP/ Gri solid dispersions significantly dropped because of the re-crystallization of Gri. (C) 2016 Elsevier B.V. All rights reserved.
WOS标题词	Science & Technology ; Life Sciences & Biomedicine
类目[WOS]	Pharmacology & Pharmacy
研究领域[WOS]	Pharmacology & Pharmacy
关键词[WOS]	DRUG-POLYMER MISCIBILITY ; MOLECULAR-DYNAMICS ; CRYSTAL-GROWTH ; PHASE-BEHAVIOR ; STATE ; SOLUBILITY ; STABILIZATION ; SPECTROSCOPY ; SIMULATIONS ; SELECTION
收录类别	SCI
语种	英语
WOS记录号	WOS:000390698200008
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/150505]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, Lab Biomed Mat Engn, Dalian, Peoples R China 2.Univ Chinese Acad Sci, Beijing, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Jianbin,Wang, Bing,Wang, Dandan,et al. Evaluate the ability of PVP to inhibit crystallization of amorphous solid dispersions by density functional theory and experimental verify[J]. EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES,2017,96:45-52.
APA	Zhang, Jianbin.,Wang, Bing.,Wang, Dandan.,Zhao, Shan.,Huang, Xiaobin.,...&Ma, Xiaojun.(2017).Evaluate the ability of PVP to inhibit crystallization of amorphous solid dispersions by density functional theory and experimental verify.EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES,96,45-52.
MLA	Zhang, Jianbin,et al."Evaluate the ability of PVP to inhibit crystallization of amorphous solid dispersions by density functional theory and experimental verify".EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES 96(2017):45-52.