Evaluation of Receptor Relationships of Some Drugs Used in the Treatment of COVID-19 by Modeling Studies

Abstract

Objective: It is important to investigate the interactions of drugs used in the treatment process of COVID-19 with cellular mechanisms. In this study, the aim was to investigate the interactions of Dexamethasone, Favipiravir, and Hydroxychloroquine drugs used in the treatment of COVID-19 with the estrogen receptor (ER), progesterone receptor (PR), and human epidermal growth factor receptor-2 (HER2).
 Materials and Methods: Within the scope of the study, firstly, 3-dimensional structures of receptors and drug molecules were formed. Then the interactions of each of the receptor and drug molecules at the binding site were examined by molecular docking studies, which is a computer-aided drug design method, and their binding affinities were evaluated.
 Results: As a result of the analyses, it was determined that the drug named Hydroxychloroquine has the highest and the drug called Dexamethasone has the lowest binding affinity for all three receptors. In addition, it has been determined that Dexamethasone develops inappropriate interactions with ER and HER2 receptor active site amino acids.
 Conclusion: In this study, preliminary data on how receptor interactions can occur when normal individuals and breast cancer patients use Dexamethasone, Favipiravir, and Hydroxychloroquine are presented.