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

Abstract

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.

Potential Therapeutic Targets of Rehmannia Formulations on Diabetic Nephropathy: A Comparative Network Pharmacology Analysis

“…The crystal structures of the putative gene/protein targets obtained from the network and pathway analyses were extracted from the RCSB Protein Data Bank ( https://www.rcsb.org/ ). Water molecules and inactive ligands were removed before the proteins were hydrogenated and charged ( Guo et al, 2021a ). A blind docking strategy was used to screen through each protein for all possible binding sites with a grid size of 126 × 126× 126 points.…”

Exploring the Mechanism of Action of Canmei Formula Against Colorectal Adenoma Through Multi-Omics Technique

“…At the same time, they were fed with a high-fat diet to establish the AOM/DSS + HFD -induced intestinal adenoma (ADH) animal model. The normal diet consisted of a standard laboratory chow with 5% fat, whereas the HFD contained 45% fat (this step was completed by the research group in the previous study) ( Guo et al, 2021 ).…”

Network pharmacology analysis of the mechanism of our hospital’s experiential prescription in the treatment of Guillain Barré syndrome

“…However, the main active ingredients, molecular targets/mechanisms of GBS-EP remain largely unclear. In recent years, increasing studies have established the disease/gene-target/drug interaction network based on the analysis of network pharmacology to explore the therapeutic mechanism of TCM prescriptions (4)(5)(6)(7)(8)(9)(10). We conducted the present study using network pharmacology to determine the mechanism underlying the effects of GBS-EP at the molecular level, and our findings may provide references for discovering the etiology of GBS and further developing GBS treatment.…”