Targeting NM23-H1-mediated Inhibition of Tumour Metastasis in Viral Hepatitis with Bioactive Compounds from Ganoderma lucidum: A Computational Study

Abstract

The aim of the present study is to evaluate the role of phytoconstituents of Ganoderma lucidum in the interactions with non-metastatic clone 23, isoform H1. 3D structure of non-metastatic clone 23, isoform H1 was retrieved from the PDB data bank with further optimization of both the protein and ligands. In silico binding potential of the selected ligands with non-metastatic clone 23, isoform H1 was determined using the Auto Dock Tool 2.0 and visualized with Bio via discovery studio visualizing tool to assess the molecular binding properties of the ligands with non-metastatic clone 23, isoform H1 by molinspiration calculations and further assessment of drug likeliness. Ganoderic acid H appeared to possess promising binding with non-metastatic clone 23, isoform H1 with least binding energy of –8.87 Kcal/mol forming 5 hydrogen bond interactions followed by ganoderic acid T and A. The findings of this study thus provide theoretical evidence for ganoderic acid derivatives from Ganoderma lucidum to possess promising binding to non-metastatic clone 23, isoform H1 suggesting it as a target to arrest tumour metastasis with further in vivo validation