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- W2387313015 abstract "Objective To investigate the rules of forming inclusion complexes between hydroxypropyl-β-cyclodextrin(HP-β-CD) and phenylpropionic acid derivatives.Methods The structures of 6-HP-β-CD(n=4) were built from the crystalline β-CD.Hydroxyl or methoxyl substituted phenylpropionic acid derivatives were optimized under OPLAS2005 force field.The inclusion complexes were simulated by docking method of Glide in Schrodinger software package.Results Hydroxypropyl substituted structures in R1R2R3R4-,R1R2R3R5-,and R1R2R4R5-positions of β-CD were helpful to the inclusion formation,and those in R1R2R4R6 positions were unfavorable to the inclusion formation.The more the numbers and the larger the moliculars of substituents in benzene ring of phenylpropionic acid derivatives were,the less conducive to the inclusion formation was.Conclusion The different substitution positions of HP-β-CD and phenylpropionic acid derivateives could significantly affect the formation of inclusion complexes and the models of inclusion." @default.
- W2387313015 created "2016-06-24" @default.
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- W2387313015 date "2009-01-01" @default.
- W2387313015 modified "2023-09-24" @default.
- W2387313015 title "Theoretical studies on formation of inclusion complexes of phenylpropionic acid derivatives with hydroxypropyl-β-cyclodextrin" @default.
- W2387313015 hasPublicationYear "2009" @default.
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