Acidic drugs calculated energy values

Table 14 Calculated energy values of acidic drugs and their complexes with a model phase, i represents the ionized form. Reproduced by permission of Oxford University Press, ref. 17.

The energy values of individual compounds calculated using the MM2 prorgam are listed in Table 6.10 along with the properties, log P and p a, of the acidic drugs used. The energy values of the individual complexes for the model butyl phase and each acidic drug are listed in Table 14 of the Appendix (p. 310) as FSl, HBl, ESI and VWl. 

The relationship between log nK" values and calculated molecular interaction energy values (MIPS) for acidic drugs. 

Table 7.7 Molecular properties of some acidic compounds, logn represents the Human Serum Albumin (HSA)-drug binding affinity, from ref. 13. lognSf represents the HSA-drug binding affinity measured using a two-column system, from ref. 13. pKl are reference values, from ref. 13 TpKl values were measured by ion-exchange liquid chromatography. Mlm represents the molecular interaction eneigy calculated for the molecular-form compound, and Mlj the molecular interaction energy calculated for the ionic-form compound (kcal moP ).

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