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Integrated Transcriptome and Molecular Docking to Identify the Hub Superimposed Attenuation Targets of Curcumin in
Rui Wang1, Hao Yu1,2,3, Peide Chen1
1Jilin Provincial Key Laboratory of Livestock and Poultry Feed and Feeding in the Northeastern Frigid Area, College of Animal Sciences, Jilin University, Changchun 130062, China.
Abstract:
Numerous in vitro and in vivo studies have shown that curcumin primarily activates apoptotic pathways in cancer cells and inhibits cancer progression by modulating various molecular targets. In this study, we utilized reverse docking servers to predict 444 human proteins that may potentially be targeted by curcumin. Then, high-throughput assays were conducted by using RNA-seq technology on curcumin-treated MCF-7 (human breast cancer ER (+)) and MDA-MB-231 (human breast cancer ER(-)/TNBC) cancer cell lines. Enrichment analysis identified seven and eight significantly down-regulated signaling pathways in these two cell lines, where the enriched genes were used to construct protein-protein interaction networks. From these networks, the MCODE algorithm screened out 42 hub targets, which are core genes of the RTK-(PI3K-AKT)/(MEK/ERK1/2) crosstalk network. Genetic alteration and expression patterns of hub targets of curcumin may be closely related to the overall pathogenesis and prognosis of breast cancer. MAPKAPK3, AKT3, CDK5, IGF1R, and MAPK11 are potential prognostic markers and therapeutic targets of curcumin in patients with triple-negative breast cancer. Molecular docking and transcriptomic results confirmed that curcumin can inhibit these high-scoring targets at the protein level. Additionally, these targets can act as self-feedback factors, relying on the cascading repressive effects in the network to limit their own transcription at the mRNA level. In conclusion, the integration of transcriptomic and molecular docking approaches enables the rapid identification of dual or multiple inhibitory targets of curcumin in breast cancer. Our study provides the potential elucidation of the anti-cancer mechanism of curcumin.
Insights
Curcumin targets multiple proteins, inhibiting cancer progression by down-regulating key signaling pathways in breast cancer cells. This study identifies potential prognostic markers and therapeutic targets for triple-negative breast cancer.
Area of Science:
- Molecular Biology
- Pharmacology
- Bioinformatics
Background:
- Curcumin exhibits anti-cancer properties by activating apoptosis and modulating molecular targets.
- Identifying specific molecular targets of curcumin is crucial for understanding its anti-cancer mechanisms.
Purpose of the Study:
- To predict and validate curcumin's protein targets using computational and transcriptomic approaches.
- To elucidate the anti-cancer mechanism of curcumin in human breast cancer cell lines.
Main Methods:
- Utilized reverse docking servers to predict potential curcumin targets.
- Conducted high-throughput RNA-sequencing on curcumin-treated MCF-7 and MDA-MB-231 cell lines.
- Constructed protein-protein interaction networks and identified hub targets using MCODE algorithm.
Main Results:
- Identified 42 hub targets within the RTK-(PI3K-AKT)/(MEK/ERK1/2) crosstalk network.
- Discovered MAPKAPK3, AKT3, CDK5, IGF1R, and MAPK11 as potential prognostic markers for triple-negative breast cancer.
- Confirmed curcumin's inhibition of high-scoring targets at both protein and mRNA levels.
Conclusions:
- The integration of transcriptomic and molecular docking approaches rapidly identifies multiple curcumin inhibitory targets in breast cancer.
- Curcumin's identified targets may serve as prognostic markers and therapeutic targets, particularly in triple-negative breast cancer.
- The study provides potential elucidation of curcumin's anti-cancer mechanisms through network-based target identification.
