RETRACTED ARTICLE: Brief literature review and comprehensive bioinformatics analytics unravel the potential mechanism of curcumin in the treatment of periodontitis
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Abstract
Objective: Periodontitis is a chronic oral disease prevalent worldwide, and natural products are recommended as adjunctive therapy due to their minor side effects. Curcumin, a widely used ancient compound, has been reported to possess therapeutic effects in periodontitis. However, the exact mechanism underlying its activity remains unclear. In this context, the present study aimed to conduct computational simulations to uncover the potential mechanism of action of Curcumin in the treatment of periodontitis. Materials and methods: Single-cell analysis was conducted using a dataset (i.e., GSE164241) curated from the Gene Expression Omnibus (GEO) database through an R package "Seurat package." Bulk RNA sequencing data were curated from GSE10334 and GSE16134 and processed by R package "Limma." Then, the marker genes in the single-cell transcriptome and differentially expressed genes (DEGs) in the bulk transcriptome were integrated. Kyoto Encyclopedia of Genes and Genomes (KEGG) and Gene Ontology (GO) analyses were also carried out to reveal their functionalities. Key targets were mined from their protein–protein interaction (PPI) network topologically. Afterward, molecular docking was performed. The top-ranked pose was subjected to molecular dynamics simulations to investigate the stability of the docking result. Results: FOS, CXCL1, CXCL8, and IL1B, were filtered after a series of selected processes. The results of molecular modeling suggested that except for IL1B, the Vena Scores of the rest exceeded -5 kcal/mol. Furthermore, the molecular dynamic simulation indicated that the binding of the CXCL8-Curcumin complex was stable over the entire 100 ns simulation. Conclusion: The present study unlocked the binding modes of CXCL1, FOS, and CXCL8 with the Curcumin molecule, which were relatively stable, especially for CXCL8, hindering its promising potential to serve as the critical targets of Curcumin in periodontitis treatment.
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Background
- Authors
- Huang, X., Liu, Y., Wang, Q., Rehman, H. M., Horváth, D., Zhou, S., Fu, R., Zhang, L., Szöllősi, A. G., & Li, Z.
- Affiliations
- University of Debrecen (HU)
- Chinese PLA General Hospital (CN)
- Jiangsu University (CN)
- University of the Punjab (PK)
- Shanghai Jiao Tong University (CN)
- Corresponding author
- Zhang, Ling
- Szöllősi, Attila Gábor
- Li, Zhengrui
- ORCID
- Venue
- BMC Oral Health
- Published
- 2023-07-08
- Volume
- 23
- Issue
- 1
- Pages
- 469-469
- ISSN
- 1472-6831 (ISSN-L)
- PMC
- PMC10329799
- OpenAlex
- W4383618589
- Cited by
- 6
- References
- 70
- Citations by year
- 2025: 2 · 2024: 2 · 2023: 2
- FWCI
- 1.69
- Type
- journal article
- Language
- en
- Status
- Retracted
- Update notices
- retraction (2025-03-15)
- Open access
- gold
- doi.org
- Locations
- BMC Oral Health (publishedVersion, cc-by)
- Research Square (acceptedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
- Funders
- University of Debrecen
- Topics
- Health Sciences › Dentistry › Periodontics › Oral microbiology and periodontitis research
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Medicine › Curcumin's Biomedical Applications
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Keywords
- curcumin, periodontitis, interleukin-8, CXCL1, FOS, IL1B, drug-target binding, protein-protein interaction network, molecular docking, molecular dynamics simulation, single-cell transcriptomics, differentially expressed genes
- MeSH terms
- Curcumin, Humans, Periodontitis, Computational Biology, Gene Expression Profiling, Protein Interaction Maps, Molecular Docking Simulation
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Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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