About: the RMSD plot of the hCOX-2 backbone was represented by the color black, while the RMSD of the ligands was represented purple colors(RMSDs of hCOX-2- LMQC50)

5KIR

Identification of New Rofecoxib-Based Cyclooxygenase-2 Inhibitors: A Bioinformatics Approach

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Details.

Scientist
Jorddy Neves
Protein
hCOX
Ligand
LMQC50
Simulation Duration
150ns
InChIKey
RZJQGNCSTQAWON-UHFFFAOYSA-N
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3
Molecular Formula
C17H14O4S
Protein Details
"Required for the transduction of an SCO1-dependent redox signal from the mitochondrion to ATP7A to regulate cellular copper homeostasis. "
Ligand Details
Dual cyclooxygenase and peroxidase in the biosynthesis pathway of prostanoids, a class of C20 oxylipins mainly derived from arachidonate, with a particular role in the inflammatory response
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