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Triamcinolone as a potential inhibitor of SARS-CoV-2 main protease and cytokine storm: An in-silico study



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 SARS-CoV-2, has been established as a potential drug target because of its direct role in viral replication and ability to infiltrate multiple host pathways. 
COVID-19, Cytokine storm, Main protease, Molecular docking, MD simulation, Protease inhibitor, Triamcinolone



This research aims to classify new therapeutic drug candidates who may be repositioned for COVID-19 therapeutics.



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 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.



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.



This research investigates the repositioning of COVID-19 drugs as a new therapeutic application.
