Structural Biochemistry

   CONTENTS  

Computational simulation of the interaction of pharmaceutical agents with proteins

The study on the interaction of proteins and pharmaceutical agents is the main focus of the Research Group in Structural Biochemistry. Its objective is the application of computational simulation for the study of the interactions between pharmaceutical agents and proteins. Evolutionary algorithms that are based on the ideas of Darwinian evolution are used in these simulations. These computational approaches are collectively called bio-inspired computation.

One of the group’s activities which is led by Professor Walter Filgueira de Azevedo Júnior, involves the analysis of the most diverse molecules that can bind to the proteins and destroy tumors through new drugs. As if putting together a large puzzle, researchers attempt to understand the biological function and structure of proteins, important molecules that act in humans, such as cyclin-dependent kinase, whose action is to control the progression of cellular division. Cyclin-dependent kinase is an important molecular target for the development of pharmaceutical agents against cancer. The laboratory is using computational approaches for the identification of potential inhibitors of this enzyme.

With the use of structural bioinformatics, a computational design of pharmaceutical agents that interact with proteins is achieved; thus, it is possible to simulate and create new pharmaceutical agents capable of interacting with one another, like matching puzzle pieces. Illnesses such as AIDS are controlled by medicines produced from this type of research.

The Group, which recently submitted a software patent with the National Institute of Industrial Property (INPI) in Brazil, has the goals of seeking new molecular structures in the biodiverse Brazilian flora, to propose new medications, and to train students to specialize in this field. The researchers also use small molecule databases to identify new potential pharmaceutical agents against cancer and neurodegenerative diseases such as Alzheimer’s and Parkinson’s.