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

Hydrogen bond pattern of the complex over a 100-nsec run.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f6-mmr-14-02-1132: Hydrogen bond pattern of the complex over a 100-nsec run.

Mentions: The hydrogen bond interaction between 280 potential donors and 280 potential acceptors present in the two systems were found to comprise 1.1 out of 15,000 possible interactions. The pattern throughout the run is depicted in Fig. 6. The grid that was used to calculate the hydrogen bond using the ghbond tool of gromacs was 16×16×11 and the cutoff was set at 0.35 Å. The Rg of the complex, which is indicative of its fluctuation, showed a decrease in the area of the complex between 0 and 20,000 psec and subsequently increased until 90,000 psec, remaining static until 100 nsec, indicating a maximum amplitude at this time-point, with an average Rg of ~1.32 Å (Fig. 7).


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)

Hydrogen bond pattern of the complex over a 100-nsec run.
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f6-mmr-14-02-1132: Hydrogen bond pattern of the complex over a 100-nsec run.
Mentions: The hydrogen bond interaction between 280 potential donors and 280 potential acceptors present in the two systems were found to comprise 1.1 out of 15,000 possible interactions. The pattern throughout the run is depicted in Fig. 6. The grid that was used to calculate the hydrogen bond using the ghbond tool of gromacs was 16×16×11 and the cutoff was set at 0.35 Å. The Rg of the complex, which is indicative of its fluctuation, showed a decrease in the area of the complex between 0 and 20,000 psec and subsequently increased until 90,000 psec, remaining static until 100 nsec, indicating a maximum amplitude at this time-point, with an average Rg of ~1.32 Å (Fig. 7).

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