Exploring CCND1 as a Key Target of Acorus calamus Against RSV Infection: Network Pharmacology, Molecular Docking, and Bioinformatics Analysis.

Abstract

Acorus calamus, a traditional Tibetan medicine with potential antiviral activity but undefined mechanisms, was studied for its anti-respiratory syncytial virus (RSV) mechanisms using network pharmacology and molecular docking, given RSV's substantial disease burden and lack of specific therapies. The primary active compounds were identified and analyzed through a literature search, the PubChem database, and the SwissADME. Relevant targets were sifted through the SwissTargetPrediction platform, OMIM, and GeneCards databases. Common targets underwent enrichment analysis using Disease Ontology (DO), Gene Ontology (GO), and Kyoto Encyclopedia of Genes and Genomes (KEGG). Molecular docking and GEO datasets were used for further analysis. Among the screened data, 268 targets were associated with Acorus calamus compounds and 1633 with RSV. KEGG analysis of the shared targets revealed potential therapeutic roles via the PI3K-Akt and JAK-STAT signaling pathways. Molecular docking results demonstrated that CCND1, EGFR, and SRC exhibited relatively lower binding energies with compounds in comparison to other proteins, suggesting better interactions, and GEO-derived RSV datasets further validated CCND1's significance. This study demonstrates Acorus calamus's anti-RSV activity and its potential mechanism, providing a theoretical foundation for the effective active ingredients of Acorus calamus targeting CCND1 as a strategy to combat RSV infection.