About: RMSD values of studied compounds. Zinc 869 in red, ZINC 630 in green, ZINC 951 in purple, ZINC 873 in blue.

4QJW

Identification of non-classical hCA XII inhibitors using combination of computational approaches for drug design and discovery 1

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Details.

Scientist
Mohammad M. Al-Sanea, Garri Chilingaryan, Narek Abelyan, Grigor Arakelov, Harutyun Sahakyan, Vahram G. Arakelov, Karen Nazaryan, Shaimaa Hussein, Gharam M. Alazmi, Haifa E. Alsharari, Waad M. Al-faraj, Faten S. Alruwaili, Nouf Q. Albilasi, Tahani S. Alsharari, Abdulaziz A. S. Alsaleh, Turki M. Alazmi, Atiah H. Almalki, Nasser H. Alotaibi & Mohamed A. Abdelgawad
Protein
"Human carbonic anhydrase XII (hCA XII) isozyme "
Ligand
ZINC66466630 , ZINC82980951
Simulation Duration
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
Protein Details
The hCA XII is one of the crucial effectors that regulates extracellular and intracellular pH and affects cancer cell proliferation, invasion, growth and metastasis.
Ligand Details
stereoisomers of the same coumarin derivative
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