214
A. B. Rozhenko
for entropy effects, was rather high (− 101.1 kcal/mol). The interactions in the adduct were mainly of electrostatic nature and include numerous hydrogen bonds.
The equilibrium structure of the complex with 15 (Fig. 7.3b) was only slightly less
favored (∆E = − 90.8 kcal/mol). Therefore, 14 and 15 are good basis structures for a
development of new anticholesterolemic drugs.
Fig. 7.2 Structures of brutieridin (12) and melitidin (13) and the model structures 14 and 15
used for calculations. (Reproduced with permission from Ref. [49]. Copyright © 2010 American
Chemical Society)
Fig. 7.3 B3LYP optimized geometry of the 3-HMGR ( left) and 4-HMGR ( right) complexes. For
clarity, unimportant hydrogen atoms are omitted. (Reproduced with permission from Ref. [49].
Copyright © 2010 American Chemical Society)
A. B. Rozhenko
for entropy effects, was rather high (− 101.1 kcal/mol). The interactions in the adduct were mainly of electrostatic nature and include numerous hydrogen bonds.
The equilibrium structure of the complex with 15 (Fig. 7.3b) was only slightly less
favored (∆E = − 90.8 kcal/mol). Therefore, 14 and 15 are good basis structures for a
development of new anticholesterolemic drugs.
Fig. 7.2 Structures of brutieridin (12) and melitidin (13) and the model structures 14 and 15
used for calculations. (Reproduced with permission from Ref. [49]. Copyright © 2010 American
Chemical Society)
Fig. 7.3 B3LYP optimized geometry of the 3-HMGR ( left) and 4-HMGR ( right) complexes. For
clarity, unimportant hydrogen atoms are omitted. (Reproduced with permission from Ref. [49].
Copyright © 2010 American Chemical Society)