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Novel anti-cancer agents based on germacrone: design, synthesis, biological activity, docking studies and MD simulations

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Abstract

Germacrone is a major activity component found in Curcuma zedoaria oil product, which is extracted from Curcuma zedoaria. In the present study, novel germacrone derivatives were first designed based on the theories of bioalkylating agents, synthesized, and then investigated for their inhibition effects on Bel-7402, HepG2, A549, and HeLa cells. Moreover, the study also evaluated the inhibition of these derivatives on c-Met kinase, which is expressed in a number of cancers. The results indicated that most of the compounds showed a stronger inhibitory effect on cancer cells and c-Met kinase than germacrone. Besides these findings, molecular docking studies were also carried out to analyze the results and explain the molecular mechanism of activities to c-Met kinase. Molecular dynamics simulations have been carried out for the further evaluation of binding stabilities between the compounds and their receptors.

Graphical abstract: Novel anti-cancer agents based on germacrone: design, synthesis, biological activity, docking studies and MD simulations

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Supplementary files

Article information


Submitted
17 Nov 2016
Accepted
19 Dec 2016
First published
13 Jan 2017

This article is Open Access

RSC Adv., 2017,7, 3760-3767
Article type
Paper

Novel anti-cancer agents based on germacrone: design, synthesis, biological activity, docking studies and MD simulations

L. Ye, J. Wu, W. Chen, Y. Feng and Z. Shen, RSC Adv., 2017, 7, 3760
DOI: 10.1039/C6RA26944C

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    [Original citation] - Published by The Royal Society of Chemistry.

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