Structural and Vibrational Study On the Acid, Hexa-Hydrated and Anhydrous Trisodic Salts of Antiviral Drug Foscarnet by Silvia A Brandán in DDIPIJ in Lupine Publishers
The structural and vibrational properties of acid species, hexa-hydrated
and anhydrous trisodic salts of antiviral drug foscarnet
in gas phase and in aqueous solution have been studied in this work by
using the hybrid B3LYP method with the 6-31G* and
6-311++G** basis sets. The properties in solution were carried out with
the self consistent reaction force (SCRF) method by using
the integral equation formalism variant polarised continuum (IEFPCM) and
SD models while the complete vibrational assignments
for those three species were performed in both media by using the
experimental available infrared spectrum of hexa-hydrated
trisodic salt and the scaled quantum mechanical force field (SQMFF)
methodology. The natural bond orbital (NBO) studies suggest
that the hexa-hydrated salt in solution is most stable than the
anhydrous one in the same medium but in gas phases the anhydrous
salt shows a higher stability in solution. The atoms in molecules (AIM)
analyses have revealed the ionic characteristics of the O---
Na bonds in both salts supporting the higher stability of the
hexa-hydrated salt in solution. The evaluation of the frontier orbitals
show that the anhydrous salt is the most reactive species in solution,
as supported by its higher solvation energy and volume
variation. Apparently, the presences of phosphate group in foscarnet
probably increase its activity when it is used as drug. The
experimental infrared bands observed in the hexa-hydrated species at
1059 and 983 cm-1 are clearly attributed to the stretching
modes of phosphate group while the strong bands at 1445 and 1333 cm-1
are associated to the stretching modes of carboxylate
group. In addition, the force constants for the carboxylate and
phosphate groups are reported.
For more Lupine Publishers Open Access Journals Please visit our website: http://www.lupinepublishers.com/
For more Healthcare Open Access Journal articles Please Click Here: https://www.lupinepublishers.com/drug-designing-journal/
No comments:
Post a Comment