Genistein in 1:1 Inclusion Complexes with Ramified Cyclodextrins: Theoretical, Physicochemical and Biological Evaluation

The results presented in Table 1, in gas phase, dimethyl sulfoxide solution and water suggest that, based on the previously issued idea, Gen-RAMEB would be the most proper complex, in terms of both increased water solubility of Gen and lower interaction energy

Corina Danciu; Codruta Soica; Mircea Oltean; Stefana Avram; Florin Borcan; Erzsebet Csanyi; Rita Ambrus; Istvan Zupko; Delia Muntean; Cristina Dehelean; Marius Craina; Ramona Popovici


Scholarcy highlights

  • It is well known that natural compounds, the base of folk medicine and, pharmacognosy, represent excellent sources of inspiration for modern medicine, continuously offering a wellspring of new remedies
  • Quantum chemical calculations are used in this paper in order to theoretically investigate the possibility of complex formation between Gen and the three CDs: randomly methylated β-cyclodextrin, hydroxypropyl β-cyclodextrin and hydroxypropyl γ-cyclodextrin
  • Comparing the differences between the non-corrected energies and the corrected ones, using counterpoise scheme proposed by Boys and Bernardi, we can state that these binding energies are much more consistent if we take into account the effect of the basis sets superposition error
  • This might be due to the complexity and specificity of each individual tested biological aspect, the antiproliferative, antimicrobial and antiangiogenic mechanisms and particularities
  • Computational results suggest that the complex of genistein with randomly methylated β-cyclodextrin Gen:RAMEB would be the most proper complex in terms of both Gen water solubility and lower interaction energy
  • We can state that complexation of Gen in a molar ratio of 1:1 with the mentioned ramified cyclodextrins is a good method to modulate water solubility and improve the biological activity

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