Evaluación in silico de la interacción de la enzima DPP-IV con derivados del ácido CAFEICO

Jesús Jaime Rochín-Medina; K. Ramírez; Ilianne A. Mendoza-López; Estephany Siomara Ramírez-Serrano

doi:10.61117/ipsumtec.v6i4.266

Authors

Jesús Jaime Rochín-Medina Tecnológico Nacional de México https://orcid.org/0000-0003-4731-2792
K. Ramírez Tecnológico Nacional de México https://orcid.org/0009-0004-6029-3527
Ilianne A. Mendoza-López Tecnológico Nacional de México https://orcid.org/0000-0002-1239-5156
Estephany Siomara Ramírez-Serrano Tecnológico Nacional de México https://orcid.org/0009-0003-2334-9037

DOI:

https://doi.org/10.61117/ipsumtec.v6i4.266

Keywords:

Caffeic acid derivatives, Enzyme inhibition, In silico assays, Molecular docking

Abstract

This study aimed to evaluate by in silico tools the Dipeptidyl-peptidase-4 (DPP-IV) enzyme inhibitory potential of caffeic acid derivatives. Caffeic acid is an organic compound classified as a hydroxycinnamic acid, it can be found in a variety of beverages, as brewed coffee, in fruits, herbs and spices. First, the metabolic biotransformation of caffeic acid was predicted using the Way2Drug web server, then, molecular docking was determined by the AutoDock Vina program. Results showed that O-glucuronidation and O-sulfation were the main reactions found and belong to phase II metabolism. According to the in silico analysis, caffeic acid 3-O-glucuronide and caffeic acid 4-O-glucuronide were the main caffeic acid derivatives that exhibited the highest binding free energies with the DPP-IV enzyme (-8.0 and -8.1 kcal/mol, respectively) as compared to sulfated metabolites. This study paves the way to identify the glucuronidated metabolites of caffeic acid as potential inhibitors of the DPP-IV, an enzyme with a major role in glucose metabolism.

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