Molecular Docking Simulations as a Prominent Tool to Envisage the Preformulation Perspectives of Oral Hypoglycaemic Agents with β-cyclodextrin

Author(s): Sant K. Verma, Akhlesh K. Jain*

Journal Name: Letters in Drug Design & Discovery

Volume 14 , Issue 11 , 2017

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Graphical 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.

Keywords: β-cyclodextrin, diabetes, docking scores, molecular docking, novel drug delivery systems, oral hypoglycaemics.

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Article Details

Year: 2017
Page: [1283 - 1290]
Pages: 8
DOI: 10.2174/1570180814666170420125907
Price: $65

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