Potential Drugs Against COVID-19 Revealed By Gene Expression profile, Molecular Docking and Molecular Dynamic Simulation

Abstract

Aim: SARS-CoV-2, an emerging betacoronavirus, is the causative agent of COVID-19. Currently, there are few specific and selective antiviral drugs for the treatment and vaccines to prevent contagion. However, their long-term effects can be revealed after several years, and new drugs for COVID-19 should continue to be investigated. Materials & methods: In the first step of our study we identified, through a gene expression analysis, several drugs that could act on the biological pathways altered in COVID-19. In the second step, we performed a docking simulation to test the properties of the identified drugs to target SARS-CoV-2. Results: The drugs that showed a higher binding affinity are bardoxolone (-8.78 kcal/mol), irinotecan (-8.40 kcal/mol) and pyrotinib (-8.40 kcal/mol). Conclusion: We suggested some drugs that could be efficient in treating COVID-19.

Integrative multiomics and in silico analysis revealed the role of ARHGEF1 and its screened antagonist in mild and severe COVID‐19 patients

“…The novelty of our work involves an amalgamation of transcriptomic, network analysis, PPI, and enrichment analyses of COVID‐19 peripheral blood mononuclear cell (PBMC) patient samples for investigation of human target gene which might be responsible for controlling the severity of SARS‐CoV‐2 infection, unlike earlier research work. 16 , 17 The potential candidate hits can be further selected for in vitro and in vivo studies in future work to speed up the drug discovery against SARS‐CoV‐2.…”