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

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 ch

SUBMITTER: Gao H 

PROVIDER: S-EPMC8520056 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature