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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
Pantaleao, Simone Queiroz [1] ; Philot, Eric Allison [2] ; Almeida, Michell de Oliveira [1] ; Lima, Angelica Nakagawa [3] ; de Sairre, Mirela Ines [1] ; Scott, Ana Ligia [2] ; Honorio, Kathia Maria [1, 4]
Total Authors: 7
Affiliation:
[1] Fed Univ ABC, Ctr Sci Nat & Human, Santo Andre, SP - Brazil
[2] Fed Univ ABC, Ctr Math Comp & Cognit, Santo Andre, SP - Brazil
[3] Fed Univ ABC, Ctr Engn Modeling & Appl Social Sci, Santo Andre, SP - Brazil
[4] Univ Sao Paulo, Sch Arts Sci & Humanities, Arlindo Bettio 1000, BR-03828000 Sao Paulo - Brazil
Total Affiliations: 4
Document type: Journal article
Source: CURRENT TOPICS IN MEDICINAL CHEMISTRY; v. 20, n. 3, p. 209-226, 2020.
Web of Science Citations: 1
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. (AU)

FAPESP's process: 16/18045-9 - Study of Hantzsch multicomponent reaction for the synthesis of new dipeptidyl peptidase 4 (DPP-4) inhibitors for treatment of type II Diabetes
Grantee:Mirela Inês de Sairre
Support type: Regular Research Grants
FAPESP's process: 15/20314-5 - Structural analysis of dipeptidyl peptidase 4 and studies of interactions between bioactive ligands and the DPP-4 enzyme
Grantee:Simone Queiroz Pantaleão
Support type: Scholarships in Brazil - Doctorate
FAPESP's process: 17/10118-0 - Study and application of electrochemical technology for the analysis and degradation of endocrine interferents: materials, sensors, processes and scientific dissemination
Grantee:Marcos Roberto de Vasconcelos Lanza
Support type: Research Projects - Thematic Grants
FAPESP's process: 16/24524-7 - STRUCTURAL ANALYSIS AND MOLECULAR MODELING STUDIES FOR NATURAL AND SYNTHETIC LIGANTS RELATED TO NEGLECTED DISEASES
Grantee:Kathia Maria Honorio
Support type: Regular Research Grants