Publication: Structure-guided cancer blockade between bioactive bursehernin and proteins: Molecular docking and molecular dynamics study
Issued Date
2017-06-01
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ISSN
18734243
10933263
10933263
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2-s2.0-85018621426
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Molecular Graphics and Modelling. Vol.74, (2017), 215-224
Suggested Citation
Aman Tedasen, Saowapak Choomwattana, Potchanapond Graidist, Varomyalin Tipmanee Structure-guided cancer blockade between bioactive bursehernin and proteins: Molecular docking and molecular dynamics study. Journal of Molecular Graphics and Modelling. Vol.74, (2017), 215-224. doi:10.1016/j.jmgm.2017.04.021 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/42261
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Title
Structure-guided cancer blockade between bioactive bursehernin and proteins: Molecular docking and molecular dynamics study
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Abstract
© 2017 Elsevier Inc. Bursehernin (5′-desmethoxyyatein) is a natural lignan, which has anti-tumor activity in vitro. In this study, the binding-inhibitory effects of bursehernin were screening on selected 80 proteins associated with cancer pathway. The computational analysis suggested inhibitory effect due to bursehernin towards proteins related to cancer proliferation, including FMS kinase receptor, heat shock protein 90-α (Hsp90-α), adenylate cyclase 10 (ADCY10), mitogen-activated protein kinase kinase (MEK1), and α-tubulin. Moreover, bursehernin could interfere with cell cycle progression via binding to cyclin B proteins. Among all screened proteins, the compound showed an interesting binding affinity to the FMS kinase receptor. The binding mode studies by molecular dynamic technique showed that aromatic ring of bursehernin compound was responsible for compound-protein interaction through pi-pi stacking with Tyr105 and Phe178 of the FMS kinase receptor. This study suggests that bursehernin has potential for development as an anti-tumor agent with an anti-proliferation, and cell cycle arrest inducing, although further studies are needed.