Mycophenolic Acid: Repurposing approach with CoV-DrugX Pipeline

Abstract

Background: Millions of people have been infected and thousands of people have died as a result of the COVID-19 pandemic. B.1.1.529 (Omicron) is a new variant of SARS-CoV-2, and on November 26th, WHO designated B.1.1.529 as a variant of concern. The search for an effective and appropriate drug to treat COVID-19 continues to be a major challenge. In this study, we look into whether a mycophenolic acid drug can be repurposed for COVID-19. Mycophenolic acid (MPA), the active immunosuppressive form of the prodrug mycophenolate mofetil (MMF), is a common component of immunosuppressive regimens for organ transplant recipients. Mycophenolic acid inhibits the coronaviral papain-like protease, and a deeper understanding of how it works could aid in the development of new anti-SARS-CoV-2 medicines.Methods: The CoV-DrugX pipeline contains 13 distinct sorts of modules that specify 13 different properties to explain whether this medicine can be repurposed for COVID-19 or not; these modules were built using several methodologies such as biological and chemical information, target-based, docking-based, symptom-based, target-based, and circuit-based. Based on an analysis of modules in the DrugX pipeline, we describe the effectiveness of mycophenolic acid for repurposing in COVID-19.Results and conclusions: We found that the mycophenolic acid had the highest binding affinity (-8.2 Kcal/Mol) with Nucleocapsid protein (Npro). Based on deep learning modules that utilize chemo-informatics properties, we reported that the mycophenolic acid drug had similar features to COVID-19. Mycophenolic acid interacted with COVID-19 targets as well, and it caused symptoms similar to COVID-19. The mycophenolic acid drug received a SI score of 7 (sum of all categorical values of all modules) and a Pi score of 0.56 (total executed tools run/SI score) from the DrugX pipeline. Mycophenolic acid received a score of 0 in four modules, a score of 1 in seven modules (100 percent), and a score between 0 and 1 in two modules out of a total of thirteen modules. Mycophenolic acid predicts a high score, indicating its potential repurposing for COVID-19.