抗血栓药物拜瑞妥的远红外光谱研究  

Far Infrared Spectrum of Antithrombotic Drug Xarelto

作　　者：魏小柯 吴旭 陆小森 王俊杰 李婧楠 杨颜锶 褚欣博 王奇亮 金钻明 彭滟[1] Wei Xiaoke;Wu Xu;Lu Xiaosen;Wang Junjie;Li Jingnan;Yang Yansi;Chu Xinbo;Wang Qiliang;Jin Zuanming;Peng Yan(College of Optical-Electrical and Computer Engineering,University of Shanghai for Science and Technology,Shanghai 200093,China)

机构地区：[1]上海理工大学光电信息与计算机工程学院,上海200093

出　　处：《中国激光》2023年第15期140-146,共7页Chinese Journal of Lasers

基　　金：国家自然科学基金(61805140,61922059,81961138014);上海市国内科技合作重点项目(21015800200)。

摘　　要：以治疗血栓的新型药物拜瑞妥为例,利用远红外光谱,实现了药物快速准确的定量分析.首先,基于密度泛函理论进行理论仿真,分析了拜瑞妥基团结构的振动模式,预测其在0~100 cm^(-1)波数范围内存在多种共振吸收.接着,利用远红外光谱仪对拜瑞妥进行检测,获得了与理论仿真结果高度一致的实验谱图,明确了拜瑞妥在远红外频段的特征吸收峰.最后,对不同质量拜瑞妥样品进行了测试,研究了拜瑞妥的特征吸收峰强度与其质量之间的线性关系,以多个特征峰为指标进行联合分析,实现了拜瑞妥药物含量的快速定量分析.研究结果有助于推动相关抗血栓药物的快速检测手段的发展.Objective Deep venous thrombosis(DVT)is an orthopedic complication with an incidence rate ranging from 66%to 84%.When a thrombus dislodges,it can circulate through the bloodstream and obstruct blood vessels.In severe cases,this can lead to disability or even death in patients.Consequently,preventing thrombosis is a critical aspect of orthopedic treatment and is essential for patient recovery after surgery.Xarelto is currently the most widely used new oral anticoagulant in clinical practice.It achieves anticoagulation by inhibiting factor Xa in a combined state,reducing the risk of thrombosis by 30%.However,due to varying physiological conditions among patients,quantitative testing is necessary for individualized medication in clinical treatment to realize optimal therapeutic effects.Current quantitative measurement methods can be classified into direct and indirect measurement techniques.However,these methods have certain limitations,including high cost,accuracy issues,and controversy to a certain extent.They are also influenced by patients’physiological characteristics,instruments,and reagents.Consequently,researchers are seeking a novel testing method to enable rapid and quantitative analysis of Xarelto contents.Far-infrared radiation,with a wavelength of 25μm to 1000μm,is highly sensitive to related low-frequency vibrations or rotational information,such as changes in configuration,crystal structure,and molecular agglomeration.The far-infrared spectrum detection boasts low photon energy,high resolution,and broad spectral bandwidth,making it widely used in molecular qualitative identification and quantitative analysis.In this study,we examined the far-infrared spectral characteristics of Xarelto using theoretical simulation and experimental testing methods and performed quantitative analysis based on these characteristics.We analyzed the absorption frequency of Xarelto in the wavenumber range of 0‒100 cm^(-1)and related molecular motion modes to predict its far-infrared absorption characteristics using de

关 键 词：医用光学 远红外光谱 拜瑞妥 定量检测 密度泛函理论 

分 类 号：O436[机械工程—光学工程]