Title:Triamcinolone as a Potential Inhibitor of SARS-CoV-2 Main Protease and
Cytokine Storm: An In silico Study
Volume: 20
Issue: 9
Author(s): Amaresh Mishra, Faizan Abul Qais, Yamini Pathak, Ihosvany Camps and Vishwas Tripathi*
Affiliation:
- School of Biotechnology, Gautam Buddha University, Greater Noida-201310, India
Keywords:
COVID-19, cytokine storm, main protease, molecular docking, MD simulation, protease inhibitor, triamcinolone.
Abstract:
Background: An ongoing global public health concern is the emerging COVID-19 pandemic
triggered by acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Mpro, a main protease of SARSCoV-
2, has been established as a potential drug target because of its direct role in viral replication and
ability to infiltrate the multiple host pathways.
Objective: This research aims to classify new therapeutic drug candidates who may be repositioned for
COVID-19 therapeutics.
Methods: We have taken similar drug compounds of Dexamethasone and targeted the main protease of
SARS-CoV-2 (Mpro) along with the key molecules involved in the 'cytokine storm.' Further, we did MD
simulations and calculated the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) on the
active site of the main protease of SARS-CoV-2 (Mpro) and TNF-α, IL-6, & IL-1β to explore the binding
affinity and stability.
Results: Based on our study outcome, Triamcinolone emerged as the most promising inhibitor of the
main protease of SARS-CoV-2 (Mpro) and the cytokine storm molecules, i.e., TNF-α, IL-6, and IL-1β.
Conclusion: This research investigates the repositioning of COVID-19 drugs as a new therapeutic
application.
