Title:Molecular Docking Simulations as a Prominent Tool to Envisage the Preformulation Perspectives of Oral Hypoglycaemic Agents with β-cyclodextrin
Volume: 14
Issue: 11
Author(s): Sant K. Verma and Akhlesh K. Jain*
Affiliation:
- School of Pharmaceutical Sciences, Guru Ghasidas Central University, Bilaspur- 495 009, C.G.,India
Keywords:
β-cyclodextrin, diabetes, docking scores, molecular docking, novel drug delivery systems, oral hypoglycaemics.
Abstract: Background: β-cyclodextrin, is a cyclic oligosaccharides bearing seven units of 1,
4-linked glucose units, having distinctive chemical structure i.e. its inner cavity is hydrophobic
which facilitates the formation of host-guest complexes with the hydrophobic molecules.
Methods: In the present study, we investigated the binding affinities and interactions of different
oral anti-diabetic drugs within the cavity of β-cyclodextrin using in silico tool viz. molecular docking
simulations for the selection of anti-diabetic drug to develop viable novel drug delivery systems.
Results: An understanding of the structural properties of anti-diabetic drugs in relation to predicted
docking scores with β-cyclodextrin reveals the suitability of the combination for drug delivery purpose.
Among selected anti-diabetic agents, Fasiglifam bearing benzofuran scaffold with –COOH
and –SO2 group exhibited maximum MolDock as well as Re-ranks score. Nateglinide demonstrated
lowest MolDock score, while Alogliptin and Saxagliptin showed no H-bond interaction with the β-
cyclodextrin.
Conclusion: The binding conformations of anti-diabetic agents obtained from the present study can
be mapped and will be helpful in the selection of polymer for formulation purpose. Furthermore, the
results of the present study provide a guideline to select the polymers for the formulation of different
therapeutic agents to attain better pharmacological profile with marginal toxicity.
