Machine Learning-Driven Prediction, Preparation, and Evaluation of Functional Nanomedicines Via Drug-Drug Self-Assembly.

Journal: Advanced science (Weinheim, Baden-Wurttemberg, Germany)
PMID: 39792782

Abstract

Small molecules as nanomedicine carriers offer advantages in drug loading and preparation. Selecting effective small molecules for stable nanomedicines is challenging. This study used artificial intelligence (AI) to screen drug combinations for self-assembling nanomedicines, employing physiochemical parameters to predict formation via machine learning. Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) are identified as effective carriers for antineoplastic drugs, with high drug loading. Nanomedicines, PEG-coated indomethacin/paclitaxel nanomedicine (PiPTX), and laminarin-modified indomethacin/paclitaxel nanomedicine (LiDOX), are developed with extended circulation and active targeting functions. Indomethacin/paclitaxel nanomedicine iDOX exhibits pH-responsive drug release in the tumor microenvironment. These nanomedicines enhance anti-tumor effects and reduce side effects, offering a rapid approach to clinical nanomedicine development.

Authors

  • Chengyuan Zhang
    Yunnan Key Laboratory of Stem Cell and Regenerative Medicine, Kunming Medical University, Kunming, 650500, China.
  • Yuchuan Yuan
    School of Medicine, Northwest University, Xi'an, 710068, China.
  • Qiong Xia
    Department of Pharmacy, School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing, 400054, China.
  • Junjie Wang
    School of Computer Science and Technology, Harbin Institute of Technology, Harbin, China.
  • Kangkang Xu
    Department of Pharmacy, School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing, 400054, China.
  • Zhiwei Gong
    Department of Pharmacy, School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing, 400054, China.
  • Jie Lou
    Department of Mathematics, Shanghai University, Shanghai, 200444, China. jie_lou@shu.edu.cn.
  • Gen Li
    Department of Orthopedics, Shanghai Tenth People's Hospital, Tongji University, School of Medicine, Shanghai, 200072, P.R.China.
  • Lu Wang
    Department of Laboratory, Akesu Center of Disease Control and Prevention, Akesu, China.
  • Li Zhou
    School of Education, China West Normal University, Nanchong, Sichuan, China.
  • Zhirui Liu
    Department of Pharmacy, Xinan Hospital, Army Medical University, Chongqing, 400038, China.
  • Kui Luo
    Department of Radiology, and Department of Geriatrics, Huaxi MR Research Center (HMRRC), National Clinical Research Center for Geriatrics Frontiers Science Center for Disease-Related Molecular Network, State Key Laboratory of Biotherapy, West China Hospital, Sichuan University, No. 37 Guoxue Alley, Chengdu, 610041, China.
  • Xing Zhou
    Yunnan Key Laboratory of Stem Cell and Regenerative Medicine, Kunming Medical University, Kunming, 650500, China.

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