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Molecular docking studies of Traditional Chinese Medicinal compounds against known protein targets to treat non-small cell lung carcinomas

  • Authors:
    • Guo-Fang Zhao
    • Zuo-An Huang
    • Xue-Kui Du
    • Ming-Lei Yang
    • Dan-Dan Huang
    • Shun Zhang
  • View Affiliations / Copyright

    Affiliations: Department of Cardiothoracic Surgery, Ningbo No. 2 Hospital, Ningbo, Zhejiang 315010, P.R. China, Department of Stem Cell Laboratory, Ningbo No. 2 Hospital, Ningbo, Zhejiang 315010, P.R. China
    Copyright: © Zhao et al. This is an open access article distributed under the terms of Creative Commons Attribution License.
  • Pages: 1132-1138
    |
    Published online on: May 27, 2016
       https://doi.org/10.3892/mmr.2016.5350
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Abstract

In silico drug design using virtual screening, absorption, distribution, metabolism and excretion (ADME)/Tox data analysis, automated docking and molecular dynamics simulations for the determination of lead compounds for further in vitro analysis is a cost effective strategy. The present study used this strategy to discover novel lead compounds from an in-house database of Traditional Chinese Medicinal (TCM) compounds against epithelial growth factor receptor (EGFR) protein for targeting non-small cell lung cancer (NSCLC). After virtual screening of an initial dataset of 2,242 TCM compounds, leads were identified based on binding energy and ADME/Tox data and subjected to automated docking followed by molecular dynamics simulation. Triptolide, a top compound identified by this vigorous in silico screening, was then tested in vitro on the H2347 cell line carrying wild-type EGFR, revealing an anti-proliferative potency similar to that of known drugs against NSCLC.
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Copy and paste a formatted citation
Spandidos Publications style
Zhao G, Huang Z, Du X, Yang M, Huang D and Zhang S: Molecular docking studies of Traditional Chinese Medicinal compounds against known protein targets to treat non-small cell lung carcinomas. Mol Med Rep 14: 1132-1138, 2016.
APA
Zhao, G., Huang, Z., Du, X., Yang, M., Huang, D., & Zhang, S. (2016). Molecular docking studies of Traditional Chinese Medicinal compounds against known protein targets to treat non-small cell lung carcinomas. Molecular Medicine Reports, 14, 1132-1138. https://doi.org/10.3892/mmr.2016.5350
MLA
Zhao, G., Huang, Z., Du, X., Yang, M., Huang, D., Zhang, S."Molecular docking studies of Traditional Chinese Medicinal compounds against known protein targets to treat non-small cell lung carcinomas". Molecular Medicine Reports 14.2 (2016): 1132-1138.
Chicago
Zhao, G., Huang, Z., Du, X., Yang, M., Huang, D., Zhang, S."Molecular docking studies of Traditional Chinese Medicinal compounds against known protein targets to treat non-small cell lung carcinomas". Molecular Medicine Reports 14, no. 2 (2016): 1132-1138. https://doi.org/10.3892/mmr.2016.5350
Copy and paste a formatted citation
x
Spandidos Publications style
Zhao G, Huang Z, Du X, Yang M, Huang D and Zhang S: Molecular docking studies of Traditional Chinese Medicinal compounds against known protein targets to treat non-small cell lung carcinomas. Mol Med Rep 14: 1132-1138, 2016.
APA
Zhao, G., Huang, Z., Du, X., Yang, M., Huang, D., & Zhang, S. (2016). Molecular docking studies of Traditional Chinese Medicinal compounds against known protein targets to treat non-small cell lung carcinomas. Molecular Medicine Reports, 14, 1132-1138. https://doi.org/10.3892/mmr.2016.5350
MLA
Zhao, G., Huang, Z., Du, X., Yang, M., Huang, D., Zhang, S."Molecular docking studies of Traditional Chinese Medicinal compounds against known protein targets to treat non-small cell lung carcinomas". Molecular Medicine Reports 14.2 (2016): 1132-1138.
Chicago
Zhao, G., Huang, Z., Du, X., Yang, M., Huang, D., Zhang, S."Molecular docking studies of Traditional Chinese Medicinal compounds against known protein targets to treat non-small cell lung carcinomas". Molecular Medicine Reports 14, no. 2 (2016): 1132-1138. https://doi.org/10.3892/mmr.2016.5350
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