289
9 Polyphenol Glycosides as Potential Remedies in Kidney …
(9.3)
In our previous study [57] we indicated that not only sugar is able to form complexes with calcium ions but also their derivatives like glycosides could bind metal
ions. In this study we further indicated that alizarin glucoside interacts with calcium
ion due to aglycon moiety, which possess additional oxygen atom (carbonyl and
hydroxyl), there are more potential places to bind calcium. Results show that complexes with higher coordination number are characterized by higher stability than
those with lower coordination number (Table 9.6). The presented data in [57] also
showed that with increasing coordination number the contribution of single interaction decrease but at the same time total interaction energy increase. Our studies also
confirm the above mentioned Fabian conclusion and also experimental findings that
metal ions can enforce conformational changes. Our recent studies [59] also support such conclusion. Moreover, apart from the structure, stability and interaction
energy in gaseous phase, we also were investigated the influence of solvent on previously mentioned parameters. We calculated all these parameters in two different
ways (PCM model or the first shell taken directly into account). In both the cases,
results indicate that interaction energy between glycoside and calcium is weaker.
The results of the second procedure also indicate that each of water molecule in the
first coordination sphere significantly neutralizes the charge on the calcium cation.
The results suggest that in water solution glucoside complexes do not form strong
complexes. These calculations also confirm the Angyal rule regarding the preferred
arrangement of hydroxyl groups. All our computations were carried out applied
GAUSSIAN 09 suite of codes [60].
E
E
E
stab
int
d ef
=
+
Fig. 9.9 The scheme of defining deformation, interaction, stabilization energies and in complexes
9 Polyphenol Glycosides as Potential Remedies in Kidney …
(9.3)
In our previous study [57] we indicated that not only sugar is able to form complexes with calcium ions but also their derivatives like glycosides could bind metal
ions. In this study we further indicated that alizarin glucoside interacts with calcium
ion due to aglycon moiety, which possess additional oxygen atom (carbonyl and
hydroxyl), there are more potential places to bind calcium. Results show that complexes with higher coordination number are characterized by higher stability than
those with lower coordination number (Table 9.6). The presented data in [57] also
showed that with increasing coordination number the contribution of single interaction decrease but at the same time total interaction energy increase. Our studies also
confirm the above mentioned Fabian conclusion and also experimental findings that
metal ions can enforce conformational changes. Our recent studies [59] also support such conclusion. Moreover, apart from the structure, stability and interaction
energy in gaseous phase, we also were investigated the influence of solvent on previously mentioned parameters. We calculated all these parameters in two different
ways (PCM model or the first shell taken directly into account). In both the cases,
results indicate that interaction energy between glycoside and calcium is weaker.
The results of the second procedure also indicate that each of water molecule in the
first coordination sphere significantly neutralizes the charge on the calcium cation.
The results suggest that in water solution glucoside complexes do not form strong
complexes. These calculations also confirm the Angyal rule regarding the preferred
arrangement of hydroxyl groups. All our computations were carried out applied
GAUSSIAN 09 suite of codes [60].
E
E
E
stab
int
d ef
=
+
Fig. 9.9 The scheme of defining deformation, interaction, stabilization energies and in complexes