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Integrated computer-aided formulation design: A case study of andrographolide/cyclodextrin ternary formulation

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收录情况： ◇ SCIE ◇ 卓越：梯队期刊

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机构： [1]State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macau 999078, China [2]Institute of Applied Physics and Materials Engineering, University of Macau, Macau 999078, China [3]Tongren Hospital, Shanghai Jiao Tong University School of Medicine, 1111 Xianxia Road, Shanghai 200336, China [4]Jiangsu Province Hi-Tech Key Laboratory for Biomedical Research, School of Chemistry and Chemical Engineering, Southeast University, Nanjing 211189, China

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关键词： Integrated computer-aided formulation design Machine learning Molecular dynamic simulation Physiologically based absorption modeling Andrographolide Cyclodextrins

摘要：

Current formulation development strongly relies on trial-and-error experiments in the laboratory by pharmaceutical scientists, which is time-consuming, high cost and waste materials. This research aims to integrate various computational tools, including machine learning, molecular dynamic simulation and physiologically based absorption modeling (PBAM), to enhance andrographolide (AG) /cyclodextrins (CDs) formulation design. The lightGBM prediction model we built before was utilized to predict AG/CDs inclusion's binding free energy. AG/gamma-CD inclusion complexes showed the strongest binding affinity, which was experimentally validated by the phase solubility study. The molecular dynamic simulation was used to investigate the inclusion mechanism between AG and gamma -CD, which was experimentally characterized by DSC, FTIR and NMR techniques. PBAM was applied to simulate the in vivo behavior of the formulations, which were validated by cell and animal experiments. Cell experiments revealed that the presence of D-alpha-Tocopherol polyethylene glycol succinate (TPGS) significantly increased the intracellular uptake of AG in MDCK-MDR1 cells and the absorptive transport of AG in MDCK-MDR1 monolayers. The relative bioavailability of the AG-CD-TPGS ternary system in rats was increased to 2.6-fold and 1.59-fold compared with crude AG and commercial dropping pills, respectively. In conclusion, this is the first time to integrate various computational tools to develop a new AG-CD-TPGS ternary formulation with significant improvement of aqueous solubility, dissolution rate and bioavailability. The integrated computational tool is a novel and robust methodology to facilitate pharmaceutical formulation design. (C) 2021 Shenyang Pharmaceutical University. Published by Elsevier B.V.

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出版当年[2020]版：

大类 | 2 区医学

小类 | 2 区药学

最新[2023]版：

大类 | 1 区医学

小类 | 2 区药学

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出版当年[2019]版：

Q1 PHARMACOLOGY & PHARMACY

最新[2023]版：

Q1 PHARMACOLOGY & PHARMACY

影响因子： 10.7 最新[2023版] 9 最新五年平均 3.968 出版当年[2019版] 0 出版当年五年平均 4.016 出版前一年[2018版] 6.598 出版后一年[2020版]

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第一作者机构： [1]State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macau 999078, China [2]Institute of Applied Physics and Materials Engineering, University of Macau, Macau 999078, China

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