| Status | 已發表Published |
| Integrated computer-aided formulation design: A case study of andrographolide/ cyclodextrin ternary formulation | |
Gao, H. ; Su, Y; Wang, W.; Xiong, W.; Sun, X.; Ji, Y.; Yu, H. ; Li, H.-F.; Ouyang, D.
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| 2021-06-03 | |
| Source Publication | Asian Journal of Pharmaceutical Sciences
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| ISSN | 1818-0876 |
| Pages | XXX-XXX |
| Abstract | 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/γ-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 γ-CD, which was experimentally characterized by DSC, FTIR and NMR techniques. PBAM was applied to simulate the in vivo behavior of the |
| Keyword | computer-aided formulation design andrographolide/cyclodextrin |
| URL | View the original |
| Language | 英語English |
| The Source to Article | PB_Publication |
| PUB ID | 61154 |
| Document Type | Journal article |
| Collection | Institute of Chinese Medical Sciences |
| Corresponding Author | Yu, H.; Li, H.-F.; Ouyang, D. |
| Recommended Citation GB/T 7714 | Gao, H.,Su, Y,Wang, W.,et al. Integrated computer-aided formulation design: A case study of andrographolide/ cyclodextrin ternary formulation[J]. Asian Journal of Pharmaceutical Sciences, 2021, XXX-XXX. |
| APA | Gao, H.., Su, Y., Wang, W.., Xiong, W.., Sun, X.., Ji, Y.., Yu, H.., Li, H.-F.., & Ouyang, D. (2021). Integrated computer-aided formulation design: A case study of andrographolide/ cyclodextrin ternary formulation. Asian Journal of Pharmaceutical Sciences, XXX-XXX. |
| MLA | Gao, H.,et al."Integrated computer-aided formulation design: A case study of andrographolide/ cyclodextrin ternary formulation".Asian Journal of Pharmaceutical Sciences (2021):XXX-XXX. |
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