Virtual screening of natural bioactives in combating cancer through epigenetic modulation

Authors

Ravi Kapopara Department of Botany, Gujarat University, Gujarat,
S. Prasanth Kumar Alagappa University, Tamil Nadu, India
S K Patel Bioinformatics Laboratory, Department of Botany, Gujarat University, Gujarat, India
D K Sadhu Bioinformatics Laboratory, Department of Botany, Gujarat University, Gujarat, India
Y T Jasrai Bioinformatics Laboratory, Department of Botany, Gujarat University, Gujarat, India
H A Pandya Bioinformatics Laboratory, Department of Botany, Gujarat University, Gujarat, India
R M Rawal Bioinformatics Laboratory, Department of Botany, Gujarat University, Gujarat, India

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 bioactives, directed against the key molecular regulators

of the epigenetic events

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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 identifies the

most efficient binders with respect to individual targets in terms of ligand

binding energy. The structure optimization of the best scored docked conformations

will be helpful to reveal new insights and development of natural

bioactives to combat cancer.

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