Title:In-silico Identification of Dexamethasone-similar Compounds Against
SARS-Cov-2 Spike Protein: A Drug Repurposing Approach
Volume: 21
Issue: 5
Author(s): Yamini Pathak, Vishwas Tripathi*, Ihosvany Camps, Faizan Abul Qais and Amaresh Mishra
Affiliation:
- School of Biotechnology, Gautam Buddha University, Greater Noida, 201310, India
Keywords:
SARS-CoV-2, spike protein, COVID-19, cytokine storm, molecular docking, molecular dynamics simulation.
Abstract:
To identify potential drug candidates for the treatment of COVID-19 using a computational
method. The recent pandemic of COVID-19 is observed as not less than a natural calamity of humankind
and raised serious concerns for its immediate management. The continued spread of coronavirus
disease across the globe poses a significant threat to human health. Out of this, the application of Dexamethasone
has been correlated with reduced mortality in COVID-19 cases. This study sheds new
light on the pharmacological potential of Dexamethasone and similar compounds in mitigating SARSCoV2
infection.
In this study, we explored Dexamethasone-similar compounds, which can modulate the binding of
SARS-CoV-2 spike protein to the host and TH17 programming in the host using a computer-aided
drug repurposing method. The docking studies indicate that Desoximetasone can bind to the spike
proteins of SARS-CoV-2, which are crucial for viral attachment and entry into host cells. By competing
with these spike proteins, Desoximetasone may interfere with the virus's ability to attach to and
enter host cells, potentially inhibiting viral replication and spread. The results from molecular dynamic
simulation analysis further support this notion by demonstrating that Desoximetasone has a strong
interaction with the binding sites of the spike protein. Experimental validation through in vitro studies
and clinical trials is needed to evaluate its potential as a treatment option for COVID-19. Together,
these findings revealed the underlying mechanism of how Desoximetasone can influence the fate of
the virus in the host and advocated its anti-viral potential.
