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Abstract

Molecular Docking Studies of Anthraquinone Derivatives on the Crystal Structure of Glycogen Synthase Kinase 3 Beta

Glycogen synthase kinase 3β (GSK3β) is a serine/threonine kinase that has enzymatic activity regulated by many signaling pathways and by distinct multiproteincomplexes. Glycogen synthase kinase-3β (GSK-3β) has been investigated for its potential binding affinity with selective anthraquinones like aesculin, aesculetin, anthragallol, damnacanthal, lucidin, morindone, nordamnacanthal and Rubiadin. Insilico docking studies showed that almost every ligands with better binding affinity and a satisfactory inhibition constant. Among them damnacanthal, nordamnacanthal, Anthragallol and morindone showed lowest free energy of binding through interaction with potential areas of amino acids exposed at the active site crucial for enzyme inhibition. These ligands can be targeted towards the inhibition of Glycogen synthase kinase-3β (GSK-3β) involved in specific neoplastic disoders like prostate cancer, oral cancer etc.


Author(s): Karthik Dhananjayan, Sumathy Arunachalam, Palanisamy Sivanandy

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