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

Ashish Kumar; Ambika Sharma; Shailendra Handu; Jagjit Singh; Manisha Naithani

doi:10.6026/97320630017829

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

Bioinformation. 2021 Sep 30;17(9):829-833. doi: 10.6026/97320630017829. eCollection 2021.

Authors

Ashish Kumar¹, Ambika Sharma², Shailendra Handu³, Jagjit Singh³, Manisha Naithani¹

Affiliations

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

Keywords: AutoDock; Hepatocellular Carcinoma; Molecular Docking; Piperlongumine; Vascular Endothelial Growth Factor.