IN SILICO ANALYSIS OF PHYTOCHEMICALS FROM ZINGIBER OFFICINALE FOR THE INHIBITION OF TUMOR PROTEIN-53 BINDING PROTEIN 1 ASSOCIATED WITH HEPATOCELLULAR CARCINOMA

PRIYANKA M; SNEHA A; NILOFAR KHAN

doi:10.22159/ijms.2022.v10i4.45113

Authors

PRIYANKA M Department of Bioinformatics, BioNome, Bengaluru, India.
SNEHA A Department of Bioinformatics, BioNome, Bengaluru, India.
NILOFAR KHAN Department of Bioinformatics, BioNome, Bengaluru, India.

DOI:

https://doi.org/10.22159/ijms.2022.v10i4.45113

Keywords:

Hepatocellular carcinoma, Phytochemicals, Ginger, Molecular docking, Lipinski rule, Ramachandran plot, Visualisation

Abstract

Objectives: The bioactive phytocompounds present in Zingiber officinale were assessed for their tumor-suppressing activity against TP-53 BP1 linked to hepatocellular carcinoma.

Methods: The study investigates the interaction of the phytochemicals from Ginger (Zingiber officinale) with the tumor protein TP53. Drug likeness of the chosen ligand was evaluated using SWISS ADME. The Autodock tools were used to investigate the interactions of the ligands with that TP-53 BP1 protein. The docking interactions were visualized using PLIP (Protein-Ligand Interaction Profiler).

Results: It is observed that all the ligands show high gastrointestinal absorption along with the presence of blood-brain barrier permeability and have moderate solubility whereas Gingerenone A exhibits high solubility up to par. Docking analysis shows high-efficiency binding of the ligand (Gingerol) to the receptor.

Conclusion: The bioactive ligand gingerol is a beta-hydroxy ketone compound that displays better binding with the tumor proteins.

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