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

Zhao,Guo-Fang; Huang,Zuo-An; Du,Xue-Kui; Yang,Ming-Lei; Huang,Dan-Dan; Zhang,Shun

doi:10.3892/mmr.2016.5350

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
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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
Published online on: May 27, 2016 https://doi.org/10.3892/mmr.2016.5350
Pages: 1132-1138
Copyright: © Zhao et al. This is an open access article distributed under the terms of Creative Commons Attribution License.

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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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