About: MD simulation interaction diagrams for 100 ns trajectory showing RMSD

PDB ID – not available

Exploration in the mechanism of fucosterol for the treatment of non-small cell lung cancer based on network pharmacology and molecular docking

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Details.

Scientist
Lianxiang luo
Protein
GRB2
Ligand
Lymecycline and fucosterol
Simulation Duration
100ns
InChIKey
DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Molecular Formula
C13H16N2O2
Protein Details
Growth factor receptor-bound protein 2 also known as Grb2 is an adaptor protein involved in signal transduction/cell communication.
Ligand Details
Lymecycline targeted GRB2 and inhibited the resistance of the cell cycle to EGFR-TKI, arresting disease progression and inducing apoptosis in cancer cells.
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