ArticleAsian journal of pharmaceutical sciences2021
Integrated computer-aided formulation design: A case study of andrographolide/ cyclodextrin ternary formulation.
Article in Asian journal of pharmaceutical sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11 citing papers in PubMed, 24 citations in OpenAlex.
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- A Bubble-Driven Drug Delivery System Enhances Oral Absorption and Antipyretic Efficacy of Poorly Water-Soluble Andrographolide.International journal of nanomedicine · 2026Article
- Formulation Strategy of BCS-II Drugs by Coupling Mechanistic In-Vitro and Nonclinical In-Vivo Data with PBPK: Fundamentals of Absorption-Dissolution to Parameterization of Modelling and Simulation.AAPS PharmSciTech · 2025Review
- Combining High-Throughput Screening and Machine Learning to Predict the Formation of Both Binary and Ternary Amorphous Solid Dispersion Formulations for Early Drug Discovery and Development.Pharmaceutical research · 2025Article
- Insight into the Precipitation Inhibition of Polymers within Cocrystal Formulations in Solution Using Experimental and Molecular Modeling Techniques.Crystal growth & design · 2025Article
- Artificial Intelligence in Pharmaceutical Technology and Drug Delivery Design.Pharmaceutics · 2023Review
- Emerging Artificial Intelligence (AI) Technologies Used in the Development of Solid Dosage Forms.Pharmaceutics · 2022Review
- Development of Arteannuin B Sustained-Release Microspheres for Anti-Tumor Therapy by Integrated Experimental and Molecular Modeling Approaches.Pharmaceutics · 2021Article
- Prediction of Free Drug Absorption in Cyclodextrin Formulation by a Modified Physiologically Based Pharmacokinetic Model and Phase Solubility 3-D Surface Graph.Pharmaceutical research · 2021Article
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Authors and funding
9 authors at 3 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
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
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