客戶采用我司硅磁珠控制藥物晶體的多態(tài)性篩選在《?Journal of Colloid and Interface Science》發(fā)文
2024-5-18 20:38:29點(diǎn)擊：
客戶采用我司硅磁珠控制藥物晶體的多態(tài)性篩選
Confined liquid crystallization governed by electric field for API crystal polymorphism screening and massive preparation
Zhijie Yuan, Lingfeng Wang, Mengyuan Wu, Yuchao Niu, Yingshuang Meng, Xuehua Ruan, Gaohong He, Xiaobin JiangState Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian, Liaoning 116024, China
Received 12 December 2023, Revised 22 January 2024, Accepted 29 February 2024, Available online 6 March 2024, Version of Record 8 March 2024.
Journal of Colloid and Interface Science
Volume 664, 15 June 2024, Pages 74-83
https://doi.org/10.1016/j.jcis.2024.02.215
Abstract
Active pharmaceutical ingredients (APIs) crystal preparation is a significant issue for the pharmaceutical development attributed to the effect on anti-inflammatory, anti-bacteria, and anti-viral, etc. While, the massive preparation of API crystal with high polymorphism selectivity is still a pendent challenge. Here, we firstly proposed a criterion according to the molecular aggregation, molecular orientation, and hydrogen bond energy between INA molecules from molecular dynamics (MD) simulations, which predicted the hydrogen bond architecture in crystal under different electric fields, hinting the recognition of crystal polymorphism. Then, an electric field governing confined liquid crystallization was constructed to achieve the INA crystal polymorphism screening relying on the criterion. Further, magnifying confined liquid volume by 5000 times from 1.0 μL to 5.0 mL realized the massive preparation of INA crystal with high polymorphic purity (>98.4%), giving a unique pathway for crystal engineering and pharmaceutical industry on the development of innovative and generic API based drugs.
活性藥物成分（APIs）晶體制備是藥物開發(fā)的一個重要問題，因?yàn)樗哂锌寡?、抗菌和抗病毒等作用。同時，大規(guī)模制備具有高多晶性選擇性的API晶體仍然是一個懸而未決的挑戰(zhàn)。本文首先根據(jù)分子動力學(xué)（MD）模擬的INA分子間的分子聚集、分子取向和氫鍵能提出了一個準(zhǔn)則，預(yù)測了不同電場下晶體中的氫鍵結(jié)構(gòu)，暗示了晶體多態(tài)性的識別。然后，構(gòu)建了控制密閉液晶的電場，實(shí)現(xiàn)了基于該準(zhǔn)則的INA晶體多態(tài)性篩選。此外，將密閉液體體積從1.0 μL放大到5.0 mL的5000倍，實(shí)現(xiàn)了高多晶型純度（>98.4%）INA晶體的大量制備，為晶體工程和制藥行業(yè)開發(fā)基于API的創(chuàng)新和仿制藥藥物提供了獨(dú)特的途徑。
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