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In Silico Designing of Coumarin Derivatives as Potential Histone Deacetylase2 Inhibitors (HDAC2)

Department of Pharmacy, School of Medical & Allied Sciences, Gayatri Devi Goenka University, Gurugram-122 103
(Haryana), India
*(e-mail :; Mobile : 89010 84320)
(Received : March 30, 2022; Accepted : May 5, 2022)


Histone deacetylases are a class of enzymes that regulates the expression of tumor suppressor genes
by removal of acetyl group from histones. Forty coumarin derivatives were designed as a privileged
scaffold with potential anticancer activity, proven in literature. The inhibitors were designed according
to the structural requirements of inhibitors given in the literature. The classical inhibitors had a CAP
group, a linker and zinc binding group. The designed forty coumarin compounds were subjected to
molecular docking against HDAC2 enzyme. The HDAC2 inhibitors were then analyzed through SwissADME
to calculate their drug likeness properties. It was found that the coumarin compounds had good binding
affinity towards HDAC2 and showed good ADME properties. The study showed that the designed coumarin
compounds were good leads for the HDAC2 inhibition. The result of this work can pave the way for
further designing, synthesis and biological evaluation of potent HDAC2 inhibitors.
Key words : Histone deacetylases, HDAC2 inhibitors, molecular docking, drug design, ADME