Mechanism of Citri Reticulatae Pericarpium in treating Alzheimer’s disease based on network pharmacology and molecular docking

doi:10.5246/jcps.2024.02.012

Abstract

Abstract:

The objective of this study was to elucidate the mechanism by which Citri Reticulatae Pericarpium (CRP) treated Alzheimer’s disease (AD) using network pharmacology and molecular docking. Initially, a screening process identified 98 target compounds and 628 related component targets within CRP. Additionally, 2483 AD targets were retrieved from disease databases. Subsequently, an overlapping targets map was constructed, integrating CRP and AD targets, followed by the creation of a protein-protein interaction network map to identify 66 targets closely associated with the treatment of AD using CRP. These targets were identified through topological attribute analysis. To gain further insights, GO function and KEGG pathway enrichment analyses were conducted on the 66 identified targets. The results revealed enrichment in various biological pathways, including the relaxin signaling pathway, calcium signaling pathway, HIF-1 signaling pathway, and IL-17 signaling pathway. Finally, molecular docking verification was performed on the targets and active components of CRP. Active components, such as flavanone, tangeretin, flavonol, carvacrol, and perillaldehyde, were found to form hydrogen bonds with targets, with binding energies below 0 kg/mol. This study utilized network pharmacology and molecular docking methods to systematically elucidate the mechanism by which CRP treats AD. The findings provided a theoretical foundation for future research and clinical investigations.

Key words: Citri Reticulatae Pericarpium, Alzheimer's disease, Network pharmacology, Molecular docking

Supporting: /attached/file/20240308/20240308224252_40.pdf

Yunli Chen, Renliang Yan, Lisha Li, Yamin Zhang, Xiaomei Xu, Xuehua Lu, Rongqing Xu, Wenjin Lin. Mechanism of Citri Reticulatae Pericarpium in treating Alzheimer’s disease based on network pharmacology and molecular docking[J]. Journal of Chinese Pharmaceutical Sciences, 2024, 33(2): 142-155.

Figures/Tables 10

Table 1. Top 20 key targets information.

Table 2. The binding energy of molecular docking between key targets and corresponding active components of CRP.

Table 3. Active components and structure of CRP.

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