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. 2024 Dec 8;12(12):891.
doi: 10.3390/toxics12120891.

Investigating the Potential Effects of 6PPDQ on Prostate Cancer Through Network Toxicology and Molecular Docking

Yuanzhi Song  1   2   3 , Wuhong Weng  4 , Shengde Wu  1   2   3
Affiliations

Investigating the Potential Effects of 6PPDQ on Prostate Cancer Through Network Toxicology and Molecular Docking

Yuanzhi Song et al. Toxics. .

Abstract

(1) Background: N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine-quinone (6PPDQ), as a newly discovered environmental toxin, has been found more frequently in our living conditions. The literature reports that damage to the reproductive and cardiovascular system is associated with exposure to 6PPDQ. However, the relationship between 6PPDQ and cancer still requires more investigation. This research aims to investigate the association between 6PPDQ and prostate cancer. (2) Methods and Results: Based on the data retrieved from the Pharmmapper, CTD, SEA, SwissTargetPrediction, GeneCard, and OMIM databases, we summarized 239 potential targets utilizing the Venn tool. Through the STRING network database and Cytoscape software, we constructed a PPI network and confirmed ten core targets, including IGF1R, PIK3R1, PTPN11, EGFR, SRC, GRB2, JAK2, SOS1, KDR, and IRS1. We identified the potential pathways through which 6PPDQ acts on these core targets using Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses. Ultimately, through molecular docking methods, 6PPDQ binds closely with these ten core targets. These findings indicate that 6PPDQ may influence the proteins related to prostate cancer and may be linked to prostate cancer via several known signaling pathways. (3) Conclusions: This article employs innovative network toxicology to elucidate the prostate carcinogenic effects of 6PPDQ through its modulation of specific vital genes and signaling pathways, thereby establishing a foundational platform for future investigations into the impact of 6PPDQ on prostate cancer and potentially other tumors.

Keywords: 6PPDQ; molecular docking; network toxicology; prostate cancer.

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Conflict of interest statement

The authors declare that they have no competing interests, whether they are financial, personal, or professional.

Figures

Figure 1
Figure 1
The flow chart of this research.
Figure 2
Figure 2
Venn diagram of the overlapping targets of 6PPDQ and prostate cancer. The number of 239 represents the overlapping targets.
Figure 3
Figure 3
PPI network of common targets generated by STRING.
Figure 4
Figure 4
The network of potential targets Each node represents a gene, while the edges indicate their interactions. The size of the node is directly related to its degree, and the intensity of the color reflects the betweenness centrality of the nodes.
Figure 5
Figure 5
The PPI network of the core targets. Each node represents a gene, while the edges indicate their interactions.
Figure 6
Figure 6
The top 10 GO terms (a) and enriched pathways (b) of core genes ranked by p-value.
Figure 6
Figure 6
The top 10 GO terms (a) and enriched pathways (b) of core genes ranked by p-value.
Figure 7
Figure 7
(a,b) Molecular docking structures with each core target in the lowest Vina score.
Figure 7
Figure 7
(a,b) Molecular docking structures with each core target in the lowest Vina score.
See this image and copyright information in PMC

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