About: The CαRMSD of the MD runs of the six selected AK-B inhibitor complexes (Acyl-54(active), Acyl-24(inactive) in blue, ZINC11253730 in red, ZINC42019540 in green, ZINC65618522 in purple, ZINC07046484 in pink) along with the reference complex VX-680 during the 200 ns MD simulations.

4AF3

Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach 1

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Details.

Scientist
Sajda Ashraf, Kara E. Ranaghan, Christopher J. Woods, Adrian J. Mulholland & Zaheer Ul-Haq
Protein
Aurora Kinase B
Ligand
Acyl-54(active), Acyl-24(inactive), ZINC11253730, ZINC42019540, ZINC65618522, ZINC07046484
Simulation Duration
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
Protein Details
Aurora B is a mitotic checkpoint kinase that plays a pivotal role in the cell cycle, ensuring correct chromosome segregation and normal progression through mitosis. Aurora B is overexpressed in many types of human cancers, which has made it an attractive target for cancer therapies
Ligand Details
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