Network Pharmacology and Molecular Docking on the Molecular Mechanism of Luo-hua-zi-zhu (LHZZ) Granule in the Prevention and Treatment of Bowel Precancerous Lesions

Frontiers in Pharmacology

Xiaoqiang Liu¹  Xiumei Ma²  Yuan Li³  Fang Cao⁴  Cui Guo⁵  Xingdong Kang⁶  Xiaoling Fu⁷  Yimin Xu⁷  Jian Yang⁸ 

[1] Department of Pain, Shibei Hospital, Shanghai, China;Department of Radiotherapy, Renji Hospital, Shanghai Jiao Tong University, Shanghai, China;Infection Prevention and Control Department, Yueyang Hospital of Integrated Traditional Chinese and Western Medicine, Shanghai University of Traditional Chinese Medicine, Shanghai, China;Jiangxi University of Traditional Chinese Medicine, Nanchang, China;Liaoning University of Traditional Chinese Medicine, Shenyang, China;School of Chinese Materia Medica, Nanjing University of Chinese Medicine, Shanghai, China;Second Department of Oncology, Yueyang Hospital of Integrated Traditional Chinese and Western Medicine, Shanghai University of Traditional Chinese Medicine, Shanghai, China;The Second Military Medical University, Shanghai, China;

关键词: network pharmacology;    LHZZ granule;    colorectal adenoma;    molecular mechanisms;    AKT1;   

DOI  :  10.3389/fphar.2021.629021

来源: DOAJ

【 摘 要 】

The Luo-hua-zi-zhu (LHZZ) granule has been widely used for the treatment of colorectal adenoma (CRA), which is a precursor of colorectal cancer (CRC). However, the active components of LUZZ and its mechanism of action against CRA have not yet been elucidated. This study was designed to investigate the effect of LHZZ on CRA and explore its pharmacological mechanisms. First, a total of 24 chemical constituents were identified in the 50% aqueous methanol extract of LHZZ granule based on the mass fragment patterns and mass spectral library using the high resolution UPLC-Q-TOF MS/MS system. Subsequently, based on a network pharmacology study, 16 bioactive compounds and 28 targets of the LHZZ associated with CRA were obtained, forming a compound-target network. Molecular docking tests showed tight docking of these compounds with predicted targeted proteins. The protein–protein interaction (PPI) network identified AKT1, CASP3, TP53 and EGFR as hub targets. The Kyoto Encyclopedia of Genes and Genomes pathway network and pathway-target-compound network revealed that the apoptosis pathway was enriched by multiple signaling pathways and multiple targets, including the hub targets. Finally, the reliability of the core targets was evaluated using molecular docking technology and in vitro studies. Our study indicated that the LHZZ particle has preventive and treatment effect on colorectal adenoma through multi-component, multi-target and multi-pathway.

【 授权许可】

Unknown