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

Zhao GF, Huang ZA, Du XK, Yang ML, Huang DD, Zhang S - Mol Med Rep (2016)

Bottom Line: 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.

View Article: PubMed Central - PubMed

Affiliation: Department of Cardiothoracic Surgery, Ningbo No. 2 Hospital, Ningbo, Zhejiang 315010, P.R. China.

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.

No MeSH data available.


Related in: MedlinePlus

Effects of triptolide and three known drugs on the viability of H2347 lung adenocarcinoma cell line, which is known to carry wild-type epidermal growth factor receptor, following 48 h of incubation.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
getmorefigures.php?uid=PMC4940108&req=5

f8-mmr-14-02-1132: Effects of triptolide and three known drugs on the viability of H2347 lung adenocarcinoma cell line, which is known to carry wild-type epidermal growth factor receptor, following 48 h of incubation.

Mentions: To assess the potency of triptolide in comparison with other known anti-EGFR drugs (erlotinib, afatinib and gefitinib) against lung adenocarcinoma cells in vitro, the H2347 cell line was treated it with either of these drugs at 0.001–10 μM for 48 h, followed by a viability assay. As shown in Fig. 8, the potency of triptolide was at par with afitinib and erlotinib at concentrations <1 μM, while being at par with gefitinib at 5 and 10 μM. The IC50 value for triptolide on H2347 cells was 350±0.658 mg/ml (mean ± standard deviation).


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

Zhao GF, Huang ZA, Du XK, Yang ML, Huang DD, Zhang S - Mol Med Rep (2016)

Effects of triptolide and three known drugs on the viability of H2347 lung adenocarcinoma cell line, which is known to carry wild-type epidermal growth factor receptor, following 48 h of incubation.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4940108&req=5

f8-mmr-14-02-1132: Effects of triptolide and three known drugs on the viability of H2347 lung adenocarcinoma cell line, which is known to carry wild-type epidermal growth factor receptor, following 48 h of incubation.
Mentions: To assess the potency of triptolide in comparison with other known anti-EGFR drugs (erlotinib, afatinib and gefitinib) against lung adenocarcinoma cells in vitro, the H2347 cell line was treated it with either of these drugs at 0.001–10 μM for 48 h, followed by a viability assay. As shown in Fig. 8, the potency of triptolide was at par with afitinib and erlotinib at concentrations <1 μM, while being at par with gefitinib at 5 and 10 μM. The IC50 value for triptolide on H2347 cells was 350±0.658 mg/ml (mean ± standard deviation).

Bottom Line: 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.

View Article: PubMed Central - PubMed

Affiliation: Department of Cardiothoracic Surgery, Ningbo No. 2 Hospital, Ningbo, Zhejiang 315010, P.R. China.

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.

No MeSH data available.


Related in: MedlinePlus