Combating Cancer through Epigenetic Modulation by Virtual Screening of Natural Bioactives

Ravi Kapopara*¹, S. Prasanth Kumar², Saumya K. Patel¹, Dhananjay K. Sadhu¹,  

Yogesh T. Jasrai¹, Himanshu A. Pandya¹ and Rakesh M. Rawal³

¹Bioinformatics Laboratory, Department of Botany, Gujarat University, Gujarat, India.

²Department of Bioinformatics, Alagappa University, Tamil Nadu, India

³Division of Medicinal Chemistry and Pharmacogenomics, Department of Cancer Biology,

The Gujarat Cancer and Research Institute (GCRI), Gujarat, India.

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Abstract

Epigenetic events are due to altered gene expression without any changes in the genetic material and characteristic of heritability via cell division. The impact of epigenetic control over cancer is one among the thrust area of research in cancer biology. The present study deals about the virtual screening of plant derived natural bioactives directed against the key molecular regulators of the epigenetic events viz. DNA methyltransferases (DNMT1, DNMT2 and DNMT3B), Histone acetyltransferase (HAT), Histone deacetylase 8 (HDAC8), Histone H3 lysine 27 methyl transferase (H3K27MT) and Histone H3 specific lysine 4 demethylase (H3K4DM). This computational screening identified the most efficient binders with respect to individual targets in terms of ligand binding energy. We hope that structure optimization of the best scored docked conformations will reveal new insights and development of natural bioactives to combat cancer.  

Keywords: Epigenetics, Virtual screening, Natural bioactives, Ligand binding energy