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Mechanistic elucidation of Juglanthraquinone C targeting breast Cancer: A network Pharmacology-based investigation
Hina Qayoom1, Mustfa Alkhanani2, Abdullah Almilaibary3
1Department of Bioresources, School of Biological Sciences, University of Kashmir, Srinagar 190006, India.
Abstract:
Breast cancer is the leading cause of death among women worldwide. Despite the recent treatment options like surgery, chemotherapy etc. the lethality of breast cancer is alarming. Natural compounds are considered a better treatment option against breast carcinoma because of their lower side effects and specificity in targeting important proteins involved in the aberrant activation of pathways in breast cancer. A recently discovered compound called Juglanthraquinone C, which is found in the bark of the Juglans mandshurica Maxim (Juglandaceae) tree has shown promising cytotoxicity in hepatocellular carcinoma. However, not much data is available on the molecular mechanisms followed by this compound. Therefore, we aimed to investigate the molecular mechanism followed by Juglanthraquinone C against breast cancer. We used the network pharmacology technique to analyse the mechanism of action of Juglanthraquinone C in breast cancer and validated our study by applying various computational tools such as UALCAN, cBioportal, TIMER, docking and simulation. The results showed the compound and breast cancer target network shared 31 common targets. Moreover, we observed that Juglanthraquinone C targets multiple deregulated genes in breast cancer such as TP53, TGIF1, IGF1R, SMAD3, JUN, CDC42, HBEGF, FOS and signaling pathways such as PI3K-Akt pathway, TGF-β signaling pathway, MAPK pathway and HIPPO signaling pathway. A docking examination revealed that the investigated drug had a high affinity for the primary target TGIF1 protein. A stable protein-ligand combination was generated by the best hit molecule, according to molecular dynamics modeling. The main aim of this study was to examine Juglanthraquinone C's significance as a prospective breast cancer treatment and to better understand the molecular mechanism this substance uses in breast cancer since there is a need to discover new therapeutics to decrease the load on current therapeutics which also are currently ineffective due to several side effects and development of drug resistance.
Insights
Juglanthraquinone C, a natural compound, shows potential as a breast cancer treatment by targeting key genes and pathways. This study reveals its molecular mechanisms for developing novel breast cancer therapies.
Area of Science:
- Natural Product Chemistry
- Computational Biology
- Oncology
Background:
- Breast cancer remains a leading cause of mortality in women globally, with current treatments facing limitations.
- Natural compounds offer a promising avenue for breast cancer therapy due to their lower toxicity and targeted action.
- Juglanthraquinone C, from *Juglans mandshurica*, exhibits cytotoxicity but its breast cancer mechanisms are largely unknown.
Purpose of the Study:
- To elucidate the molecular mechanisms of Juglanthraquinone C in breast cancer.
- To identify potential therapeutic targets and pathways affected by Juglanthraquinone C.
- To evaluate Juglanthraquinone C as a prospective novel breast cancer therapeutic agent.
Main Methods:
- Network pharmacology was employed to analyze Juglanthraquinone C's mechanism of action in breast cancer.
- Computational tools including UALCAN, cBioportal, and TIMER were used for data validation.
- Molecular docking and dynamics simulations were performed to assess drug-target interactions.
Main Results:
- A network analysis identified 31 common targets between Juglanthraquinone C and breast cancer.
- Juglanthraquinone C was found to target key deregulated genes (e.g., TP53, TGIF1, IGF1R) and signaling pathways (e.g., PI3K-Akt, TGF-β, MAPK).
- Molecular docking and dynamics confirmed a high affinity and stable interaction between Juglanthraquinone C and the TGIF1 protein.
Conclusions:
- Juglanthraquinone C demonstrates significant potential as a novel therapeutic agent for breast cancer.
- The compound's efficacy is mediated through the modulation of multiple critical genes and signaling pathways in breast cancer.
- Further investigation into Juglanthraquinone C could lead to the development of more effective and less toxic breast cancer treatments.
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