Cross-linked galactosides as potential ligands for cholera and cholera like toxins: Docking studies and self-assembling properties

© 2008 TrendsCarbo.com. D-Galactose-based divalent neoglycopeptides synthesized as potential ligands for cholera toxin were subjected to molecular docking studies to enable prediction of their inhibitory potential. These cross-linked galactosides, namely, PAPGal- Glu-C10DA-Glu-PAPGal, PAPGal-Lys-C12-Lys-PAPGal, PAPGal-Ala-C12-Ala-PAPGal showed docking scores of -8.152, - 6.086 and -5.755, respectively, compared to a score of -5.522 for PAP-B-Gal and -5.732 for PAP-A-Gal, known galactoside ligands. Although it may not be desirable under the physiological conditions if prevailed, these compounds were also found to possess certain self-assembling properties in solution as were confirmed by TEM analysis of the structures so formed.