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Integrated Protocol to Design Potential Inhibitors of Dipeptidyl Peptidase- 4 (DPP-4)

[ Vol. 20 , Issue. 3 ]

Author(s):

Simone Queiroz Pantaleão, Eric Allison Philot, Michell de Oliveira Almeida, Angelica Nakagawa Lima, Mirela Inês de Sairre, Ana Ligia Scott and Kathia Maria Honorio*   Pages 209 - 226 ( 18 )

Abstract:


Background: A strategy for the treatment of type II diabetes mellitus is the inhibition of the enzyme known as dipeptidyl peptidase-4 (DPP-4).

Aims: This study aims to investigate the main interactions between DPP-4 and a set of inhibitors, as well as proposing potential candidates to inhibit this enzyme.

Methods: We performed molecular docking studies followed by the construction and validation of CoMFA and CoMSIA models. The information provided from these models was used to aid in the search for new candidates to inhibit DPP-4 and the design of new bioactive ligands from structural modifications in the most active molecule of the studied series.

Results: We were able to propose a set of analogues with biological activity predicted by the CoMFA and CoMSIA models, suggesting that our protocol can be used to guide the design of new DPP-4 inhibitors as drug candidates to treat diabetes.

Conclusion: Once the integration of the techniques mentioned in this article was effective, our strategy can be applied to design possible new DPP-4 inhibitors as candidates to treat diabetes.

Keywords:

DPP-4, Diabetes, Molecular docking, CoMFA, CoMSIA, Drug design.

Affiliation:

Center for Sciences Natural and Human, Federal University of ABC, Santo Andre, Sao Paulo, Center for Mathematics, Computing and Cognition, Federal University of ABC, Santo Andre, Sao Paulo, Center for Sciences Natural and Human, Federal University of ABC, Santo Andre, Sao Paulo, Center for Engineering, Modeling and Applied Social Sciences, Federal University of ABC, Santo André, Sao Paulo, Center for Sciences Natural and Human, Federal University of ABC, Santo Andre, Sao Paulo, Center for Mathematics, Computing and Cognition, Federal University of ABC, Santo Andre, Sao Paulo, Center for Sciences Natural and Human, Federal University of ABC, Santo Andre, Sao Paulo

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