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Title

Molecular docking analysis of piperlongumine with different apoptotic proteins involved in Hepatocellular Carcinoma

 

Authors

Ashish Kumar1, Ambika Sharma2, Shailendra Handu3, Jagjit Singh3 & Manisha Naithani*,1

 

Affiliation

1Department of Biochemistry, All India Institute of Medical Sciences (AIIMS), Rishikesh-249203, Uttarakhand, India; 2Department of Biochemistry, College of Veterinary Science, DUVASU, Mathura-281001, Uttar Pradesh, India; 3Department of Pharmacology, All India Institute of Medical Sciences (AIIMS), Rishikesh-249203, Uttarakhand, India;

 

Email

*Corresponding author; Manisha Naithani - E-mail: naithanimanisha@gmail.com; Phone: +91 8475000296

 

Article Type

Research Article

 

Date

Received July 23, 2021; Revised September 21, 2021; Accepted September 21, 2021, Published September 30, 2021

 

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.

 

Keywords

Hepatocellular Carcinoma, Piperlongumine, Vascular Endothelial Growth Factor, Molecular Docking, and AutoDock

 

Citation

Kumar et al. Bioinformation 17(9): 829-833 (2021)

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.