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Investigation of atropisomeric transformation of a novel PDE4 inhibitor with tetrahydroisoquinoline-based amide group and its primary study of binding to HSA

文献类型：期刊论文

作者Chen, Huanhuan2,3; Zhu, Tingfei1,3; Sun, Ling2; Xiang, Lili2; Han, Haiyun2; Luo, Xiaomin1,3; Chen, Dongying2,3
刊名JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
出版日期2022-11-30
卷号221页码:5
ISSN号0731-7085
关键词Atropisomer Restricted rotation Kinetic Energy barrier Dynamic HPLC HSA binding
DOI10.1016/j.jpba.2022.115056
通讯作者Luo, Xiaomin(xmluo@simm.ac.cn) ; Chen, Dongying(dychen@simm.ac.cn)
英文摘要In this study a kinetic and thermodynamic atropisomeric transformation due to a hindered rotation around the tetrahydroisoquinoline-based amide group was investigated. Quantum chemistry calculations were applied to investigate the transformation under the gas phase and several solvents with different polarity, and then evaluated by dynamic HPLC determination. It was found that the transformation rate of constants and the half-life time varied under the influence of solvent polarity and temperature and the energies of rotational barrier were determined ranging between 87 and 92 kJ center dot mol(-1). A primary binding study with HSA confirmed a rapid inter-conversion under the simulated physiological conditions. It is therefore suggested to take this atropisomeric compound as a racemic mixture for its future drug development.
WOS关键词PERFORMANCE LIQUID-CHROMATOGRAPHY ; AXIAL CHIRALITY ; DRUG DISCOVERY ; RATE CONSTANTS ; INTERCONVERSION ; ROTATION ; NMR ; ACCESS
WOS研究方向Chemistry ; Pharmacology & Pharmacy
语种英语
出版者ELSEVIER
WOS记录号WOS:000888845600008
源URL[http://119.78.100.183/handle/2S10ELR8/304572]  
专题新药研究国家重点实验室
通讯作者Luo, Xiaomin; Chen, Dongying
作者单位1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, State Key Lab Drug Res, 555 Rd Zuchongzhi,Zhangjiang Hi Tech Pk, Shanghai 201203, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Mat Med, Lab Pharmaceut Anal, 555 Rd Zuchongzhi,Zhangjiang Hi Tech Pk, Shanghai 201203, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714		 Chen, Huanhuan,Zhu, Tingfei,Sun, Ling,et al. Investigation of atropisomeric transformation of a novel PDE4 inhibitor with tetrahydroisoquinoline-based amide group and its primary study of binding to HSA[J]. JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,2022,221:5.
APA Chen, Huanhuan.,Zhu, Tingfei.,Sun, Ling.,Xiang, Lili.,Han, Haiyun.,...&Chen, Dongying.(2022).Investigation of atropisomeric transformation of a novel PDE4 inhibitor with tetrahydroisoquinoline-based amide group and its primary study of binding to HSA.JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,221,5.
MLA Chen, Huanhuan,et al."Investigation of atropisomeric transformation of a novel PDE4 inhibitor with tetrahydroisoquinoline-based amide group and its primary study of binding to HSA".JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS 221(2022):5.

入库方式： OAI收割

来源：上海药物研究所

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