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

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.