Loading...
Publication
Enzymatic inhibitory activity of hydroxycinnamates (HCs): in silico studies
| Name: | Description: | Size: | Format: | |
|---|---|---|---|---|
| 3.87 MB | Adobe PDF |
Authors
Abstract(s)
Diabetes is a worldwide health issue that has been expanding mainly in developed
countries. It is characterized by abnormal levels of blood sugar due to several factors.
The most common are resistance to insulin and the production of defective insulin
which exerts little or no effect. Its most common symptoms include tissue damage to
several systems due to elevated levels of blood sugar. One of the key enzymes in
hydrocarbon metabolism is α-glucosidase (EC 3.2.1.20). It catalyzes the breakdown of
complex carbohydrates into their respective monomers (glucose) which allows them to
be absorbed. In this work, caffeoyl quinic acids and their metabolites were analyzed as
potential inhibitors for α-glucosidase. The search for the best inhibitor was conducted
using molecular docking. The affinity of each compound was compared to the inhibitor
present in the crystal structure of the protein. As no inhibitor with a similar affinity was´found, a new approach was used, in situ drug design. It was not possible to achieve an inhibitor capable of competing with the one present in the crystal structure of the enzyme, which is also its current commercial inhibitor. It is possible to draw some conclusions as to which functional groups interact best with certain residues of the active site.
This work was divided into three main sections. The first section, Diabetes, serves as an introduction to what is Diabetes, its symptoms and/or side effects and how caffeoyl quinic acids could be used as a treatment. The second section, Caffeoylquinic acids and their metabolites as inhibitors for Alfa-glucosidase, corresponds to the search through molecular docking of caffeoyl quinic acids as inhibitors for α-glucosidase and what was
possible to draw from this search. The last section, In situ design of an inhibitor for α-glucosidase (EC 3.2.1.20), corresponds to the in situ drug design study and what it
achieved. The representation of each of the molecules used as a ligand can be found in
the Annexes.
Description
Keywords
Diabetes α-glucosidase Caffeoylquinic acid Molecular docking Inhibitor In situ drug design Bioquímica Aplicada . Centro de Ciências Exatas e da Engenharia