ArticleACS omega2025
Exploring SARS-CoV‑2 Spike RBD Pockets as Targets for Generic Drugs: A Combined Computational, Biophysical, and Biological Approach.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
10 authors.
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Abstract
Coronavirus disease 2019 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), was a pandemic that killed over 6 million people worldwide, with devastating social and economic impacts still being felt today. Despite the recent and successful development of RNA vaccines, there remains a need for antiviral drugs to treat patients at risk for drug resistance, immunological disorders, or reduced treatment efficacy. In this regard, several computational approaches have been carried out to find small molecules targeting the SARS-CoV-2 Spike S protein, and drug repurposing strategies have been applied to find rapid and accessible candidates for clinical use. In this work, we conduct an exhaustive computational study of the receptor binding domain (RBD) of the spike S protein to identify and characterize druggable pockets and to identify generic drugs as blockers of SARS-CoV-2 entry. The combination of computational screening, biophysical studies in both the RBD (Wuhan-Hu-1 and Omicron BA.1 variants) and Spike protein (Wuhan variant), and the
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