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Open Access 01-12-2023 | Research

Brief literature review and comprehensive bioinformatics analytics unravel the potential mechanism of curcumin in the treatment of periodontitis

Authors: Xufeng Huang, Ying Liu, Qi Wang, Hafiz Muzzammel Rehman, Dorottya Horváth, Shujing Zhou, Rao Fu, Ling Zhang, Attila Gábor Szöllősi, Zhengrui Li

Published in: BMC Oral Health | Issue 1/2023

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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Title: Brief literature review and comprehensive bioinformatics analytics unravel the potential mechanism of curcumin in the treatment of periodontitis
Authors: Xufeng Huang
Ying Liu
Qi Wang
Hafiz Muzzammel Rehman
Dorottya Horváth
Shujing Zhou
Rao Fu
Ling Zhang
Attila Gábor Szöllősi
Zhengrui Li
Publication date: 01-12-2023
Publisher: BioMed Central
Published in: BMC Oral Health / Issue 1/2023
Electronic ISSN: 1472-6831
DOI: https://doi.org/10.1186/s12903-023-03181-x

Keynote webinar | Spotlight on medication adherence

Springer Medicine

Brief literature review and comprehensive bioinformatics analytics unravel the potential mechanism of curcumin in the treatment of periodontitis

Abstract

Objective

Materials and methods

Results

Conclusion

Keynote webinar | Spotlight on medication adherence

Springer Medicine

Abstract

Objective

Materials and methods

Results

Conclusion

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