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- W2072468215 abstract "Two local anaesthetics, Bupivacaine (BVC) and Lidocaine (LDC), were studied by experimental as well as theoretical methods. These compounds were associated with a drug delivery system of cyclodextrins (CDs). We used Differential Scanning Calorimetry (DSC) for experimental measurements. We calculated enthalpy change for the process of association between drug and CD. Calculations were performed using Molecular Mechanics (MM) with MM+ and OPLS Forced Fields. Both 1:1 and 1:2 stoichiometries were studied. DSC result indicates formation of stable inclusion compounds for all cases. A difference between physical mixture and inclusion compound was observed. The OPLS GB/SA (OPLSw) results show that the difference of enthalpy change between 1:1 and 1:2 stoichiometries is ca. ±1 kcal mol−1 for BVC. For LDC, the corresponding difference is ca. 10 kcal mol−1. This indicates that ring out type of docking is stable for the 1:1 stoichiometry. Head-to-head alignment was predicted to be stable in 1:2 stoichiometries. 1:1 and 1:2 associations coexist and establish a dynamic equilibrium." @default.
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- W2072468215 date "2004-06-01" @default.
- W2072468215 modified "2023-10-03" @default.
- W2072468215 title "Elucidation of inclusion compounds between β-cyclodextrin/local anaesthetics structure: a theoretical and experimental study using differential scanning calorimetry and molecular mechanics" @default.
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- W2072468215 doi "https://doi.org/10.1016/j.theochem.2004.02.036" @default.
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