سامانه همایش های دانشگاه آزاد اسلامی واحد نجف آباد

صفحه اصلی / اولین همایش بین المللی تحول خدمات سلامت: تلفیق مراقبت، درمان، بازتوانی و امیدبخشی

Identification of the molecular mechanism of hydroxychloroquine in the treatment of COVID19: An In Silico Study

نویسندگان :

Farzaneh Jafari¹

1- دانشگاه آزاد نجف آباد - دانشکده پزشکی

کلمات کلیدی :

COVID-19،Hydroxychloroquine،computational study،ACE2 receptor

چکیده :

Background: COVID-19 is a contagious virus that is brought about by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The first instances of the novel coronavirus were identified in China in December 2019, and the virus quickly spread to various countries worldwide, leading to its declaration as a pandemic in 2020. As the virus spreads globally, researchers are working quickly to create treatments for COVID-19 to save lives, enhance patient outcomes, and reduce strain on healthcare systems 1,2. Hydroxychloroquine an antimalarial drug belonging to the 4-aminoquinoline class, is often recommended for the treatment of systemic lupus erythematosus (SLE), rheumatoid arthritis, and various inflammatory, that have been researched for its potential in preventing and treating diseases3. Many studies have been conducted on the effect of drugs on the COVID-19 treatment and its mechanism of action. Several mechanisms explain how this small molecule affects COVID-19 treatment but, their mechanism of functioning is not well comprehended in COVID-194,5. According to above, this study utilized in-silico methods to investigate how Hydroxychloroquine reduces COVID-19 infection. Method: In this study, several computational techniques such as molecular dynamics (MD) simulation, docking and MM-PBSA calculation have been employed to investigate the Molecular Mechanism of Hydroxychloroquine in the Treatment of COVID19. Finding: Based on these findings, we anticipated that hydroxychloroquine could potentially disturb the three-dimensional structure of the ACE2 receptor. Altering the protein's three-dimensional structure can impact the interaction between ACE2 and spike glycoprotein. In vitro studies have previously indicated that hydroxychloroquine may play a critical role in blocking the spike-ACE2 interaction Conclusion: In conclusion, these findings suggest that hydroxychloroquine may interfere with the ACE2-spike protein interaction by altering the three-dimensional structure of the ACE2 receptor. Keywords: COVID-19, Hydroxychloroquine, computational study, ACE2 receptor