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Molecular docking analysis of piperlongumine with different apoptotic proteins involved in Hepatocellular Carcinoma
Ashish Kumar1, Ambika Sharma2, Shailendra Handu3
1Department of Biochemistry, All India Institute of Medical Sciences (AIIMS), Rishikesh-249203, Uttarakhand, India.
Abstract:
Hepatocellular carcinoma (HCC) is the most common type of primary liver cancer. Numerous signalling pathways are involved in hepatocellular carcinoma. Piperlongumine is a potential candidate for the treatment of hepatocellular carcinoma. Therefore, it is of interest to document the molecular docking analysis of piperlongumine with different apoptotic proteins involved in Hepatocellular Carcinoma. Piperlongumine was docked with the HCC targets such as vascular endothelial growth factor (VEGF), epidermal growth factor receptor, Aurora-2, Nuclear factor Kappa-B (NF-KB), Jak2 Kinase, Fibroblast growth factor receptor 4, Bcl-2-like protein 1,Apopain, and Apoptosis regulator Bcl-2 using in-silico technique with the software grid-based ligand docking with energies. Piperlongumine exhibited the highest negative energy value (E-value) of -6.58 kcal/mol with vascular endothelial growth factor receptor 2, followed by -5.46, -5.34, -5.31, and -5.29 kcal/mol with 1M17, 2BMC, 1SVC, 4C61, 4XCU with epidermal growth factor receptor, aurora-2, nuclear factor Kappa-B (NF-KB), Jak2 kinase, and fibroblast growth factor receptor 4 (FGFR4), respectively for further consideration.
Insights
Piperlongumine shows potential for treating hepatocellular carcinoma (HCC) by interacting with key apoptotic proteins. Molecular docking reveals significant binding affinities, suggesting its therapeutic promise for liver cancer.
Area of Science:
- Oncology
- Molecular Biology
- Pharmacology
Background:
- Hepatocellular carcinoma (HCC) is a prevalent primary liver cancer driven by complex signaling pathways.
- Piperlongumine is emerging as a promising therapeutic agent for HCC.
- Understanding its molecular interactions is crucial for drug development.
Purpose of the Study:
- To investigate the molecular docking interactions of piperlongumine with various apoptotic proteins implicated in HCC.
- To evaluate the binding affinity of piperlongumine to specific HCC-related molecular targets.
Main Methods:
- Utilized in-silico molecular docking techniques with the grid-based ligand docking with energies software.
- Docked piperlongumine against a panel of HCC targets including VEGF, EGFR, Aurora-2, NF-KB, Jak2, FGFR4, Bcl-2-like protein 1, Apopain, and Bcl-2.
Main Results:
- Piperlongumine demonstrated the highest binding affinity (E-value: -6.58 kcal/mol) with vascular endothelial growth factor receptor 2.
- Significant binding energies were also observed with EGFR, Aurora-2, NF-KB, and FGFR4, indicating strong interactions.
Conclusions:
- Piperlongumine exhibits favorable molecular interactions with multiple therapeutic targets in hepatocellular carcinoma.
- These findings support piperlongumine as a potential candidate for HCC treatment, warranting further investigation.
