Molecular Modeling for Quantitative Analysis of Molecular Interaction†

Author(s): Toshihiko Hanai.

Journal Name: Letters in Drug Design & Discovery

Volume 2 , Issue 3 , 2005

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The binding affinity (log nK) between human serum albumin and acidic drugs was quantitatively analyzed using a computational chemical method with several model phases. A flat guanidino-phase was the most efficient for calculating log nK values, and docking was easily performed. A flowerpot type model phase bonded a guanidino group at the center bottom demonstrating that ion-ion interaction was the main driving force. A large molecule pushed aside the hydrophobic wall of log P = 5, and reached the guanidino group. Ionized acidic compounds may reach the guanidino group inside a protein by ion-ion interaction through a narrow channel of length 10Å.

Keywords: drug-protein interaction, liquid chromatography, computational chemistry, ion-ion interaction

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Article Details

Year: 2005
Page: [232 - 238]
Pages: 7
DOI: 10.2174/1570180053765192
Price: $65

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