About: Protein (Black), Complex (Grey), Ligand (Light grey)

1M17

Identification of Vinyl Sulfone Derivatives as EGFR Tyrosine Kinase Inhibitor: In Vitro and In Silico Studies

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Details.

Scientist
Thanyada Rungrotmongkol
Protein
EGFR-TK domain
Ligand
VF16
Simulation Duration
500 ns
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
Protein Details
EGFR, a member of the ErbB family of receptor tyrosine kinases, plays important role in cellular signaling pathways, e.g., mitogen-activated protein kinase (MAPK), phosphoinositide 3-kinase (PI3K)/Akt, and signal transducer and activator of transcription (STAT) pathways that regulate key functions such as proliferation, survival, differentiation, and apoptosis [7]. EGFR is composed of an extracellular receptor domain, a single hydrophobic transmembrane region and an intracellular domain, which includes a juxta membrane domain [8], a tyrosine kinase (TK) domain and a C-terminal tyrosine-rich region
Ligand Details
Vinyl sulfone (VF) is an organic compound, where its core structure is similar to that of chalcones. A pevious study has shown that chalcone derivatives can inhibit EGFR activity with the IC50 value ranged from 10.3–15.4 µM
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