BIOMOLECULAR MODELING FOR UNDERSTANDING THE PATHOPHYSIOLOGY OF AUTOIMMUNE DISEASES: APPLICATIONS IN DRUG DEVELOPMENT AND PERSONALIZED MEDICINE

Abstract

The modeling of biomolecules is essential for understanding the complexity of autoimmune diseases as well as for the development of drugs to cure them. Nowadays, the addition of computer based simulations has opened new doors to understanding the molecular processes that underlie autoimmune disorders, especially the mechanisms that trigger and sustain an aberrant immune response. With the models of protein-ligand binding, it is now possible to evaluate the interaction of specific molecules with immune proteins, which further elucidates the pathways of the disease. This computational method speeds up the process of potential targets identification as well as increases the effectiveness of rational drug design by forecasting the outcome of the candidate drugs during preclinical phases of studies. Furthermore, biomolecular modeling plays a fundamental role in the personalized treatment approach. Extracted patient specific genetic information enables the design of tailored treatments and therapies according to the different responses by individual patients’ immune systems. This form of treatment is more effective while at the same time lowering the chances of adverse side effects when drugs are given. Additionally, biomolecular modeling simulations can help in the prediction of the optimal doses and the determination in your endeavor toward the evolution of precision medicine; novel biomarkers for disease monitoring are studied here. This work will discuss the growing role of biomolecular modeling in research on autoimmune diseases, with a concentration on drug discovery to revolutionize the treatment of autoimmune diseases. In this capacity, an advanced computational technique is used to transform our way of thinking about immune system dysfunctions and apply such knowledge to enhance patient outcomes, ultimately toward an improved and personalized therapeutic strategy for autoimmune disorders.