• Bulletin of the Korean Chemical Society
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• v.28 no.7
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• pp.1141-1150
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• 2007

Molecular modeling study has been performed to assist in the design of PTP1B inhibitors using FlexX. FlexX dockings with 19 test ligands, whose structures have been determined by X-ray crystallography, were successful in reproducing the experimental conformations within the protein. An increase in biological activity is observed as hydrophobic character of formylchromone derivatives increases. Most ligands bind to the activesite regions of the protein successfully in two different score runs. The Drug score run gave better results than the FlexX score run based on the score, rank, binding modes and bond distance of docked structures. Consensus values from the CScore scoring function are between 3 and 5, suggesting that the scoring scheme is reliable. All formylchromone inhibitors considered in this work show unidirectional binding modes in the active site pocket, which is contrary to the bidirectional X-ray results by Malamas et al. and amino acid residues responsible for such orientation are identified to help further development of the inhibitors.

• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.2883-2886
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• 2009

A simple, highly efficient and environmentally benign method for the synthesis of 3-styrylchromones from 3-formylchromones and 4-nitrophenylacetic acid/4-nitrotolune in the presence of catalytic amount of basic ionic liquid 1-butyl-3-methylimidazolium hydroxide [(bmim)OH] carried out under the influence of microwave irradiation. This method gives remarkable advantages such as, short reaction times, simple work-up procedure and moderate to good yields. The ionic liquid was successfully reused for four cycles without significant loss of activity.