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Structure-based Screening of Potential Drugs against SARS-CoV-2 Variants
1  Nanotechnology Research Laboratory, Department of Chemical Engineering, University of the Philippines Diliman, Quezon City, Philippines
2  Department of Chemical Engineering, University of Santo Tomas, España Blvd., Sampaloc, Manila, Philip-pines
Academic Editor: Gianrico Spagnuolo

Abstract:

SARS-CoV-2 caused the ongoing COVID-19 pandemic, and only a few treatment options are available to mitigate its impact on human health. Hence, there is a need to discover drugs that could be used to treat COVID-19. Several studies have already reported the repurposing of existing drugs to inhibit the receptor-binding domain of SARS-CoV-2. However, the emergence of COVID-19 variants may render current drug candidates ineffective. Here, we report the structure-based drug screening of the DrugBank database against the wild-type, B.1.1.7, B.1.351, and P.1 variants of SARS-CoV-2. Our study revealed that Salmeterol, Abediterol, and Lysophosphatidylglycerol are among the top candidates against all four variants. Furthermore, we showed that Salmeterol forms a stable complex with the receptor binding domain of SARS-CoV-2 variants. Further studies are needed to evaluate the clinical relevance of the drug candidates discovered. Nevertheless, this study provides insight into computational drug design that works against multiple variants of SARS-CoV-2.

Keywords: SARS-CoV-2; COVID-19; structure-based drug design; drug repurposing; molecular dynamics

 
 
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