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Journal article
Virtual screening FDA approved drugs against multiple targets of SARS-CoV-2
Clinical and translational science, v 14(3), pp 1123-1132
01 May 2021
PMID: 33606912
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
The outbreak of the novel coronavirus severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2), the causative agent of coronavirus disease 2019 (COVID-19) respiratory disease, led to a global pandemic with high morbidity and mortality. Despite frenzied efforts in therapeutic development, there are currently no effective drugs for treatment, nor are there vaccines for its prevention. Drug repurposing, representing as an effective drug discovery strategy from existing drugs, is one of the most practical treatment options against the outbreak. In this study, we present a novel strategy for in silico molecular modeling screening for potential drugs that may interact with multiple main proteins of SARS-CoV-2. Targeting multiple viral proteins is a novel drug discovery concept in that it enables the potential drugs to act on different stages of the virus' life cycle, thereby potentially maximizing the drug potency. We screened 2631 US Food and Drug Administration (FDA)-approved small molecules against 4 key proteins of SARS-CoV-2 that are known as attractive targets for antiviral drug development. In total, we identified 29 drugs that could actively interact with 2 or more target proteins, with 5 drugs (avapritinib, bictegravir, ziprasidone, capmatinib, and pexidartinib) being common candidates for all 4 key host proteins and 3 of them possessing the desirable molecular properties. By overlaying docked positions of drug candidates onto individual host proteins, it has been further confirmed that the binding site conformations are conserved. The drugs identified in our screening provide potential guidance for experimental confirmation, such as in vitro molecular assays and in vivo animal testing, as well as incorporation into ongoing clinical studies.
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Details
- Title
- Virtual screening FDA approved drugs against multiple targets of SARS-CoV-2
- Creators
- Hualou Liang - Drexel UniversityLiang Zhao - Center for Drug Evaluation and ResearchXiajing Gong - Center for Drug Evaluation and ResearchMeng Hu - Center for Drug Evaluation and ResearchHongbin Wang - Center for Biomedical Informatics, College of Medicine, Texas A&M University Health Science Center, Houston, TX, USA.
- Publication Details
- Clinical and translational science, v 14(3), pp 1123-1132
- Publisher
- Wiley
- Number of pages
- 10
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- School of Biomedical Engineering, Science, and Health Systems
- Web of Science ID
- WOS:000645994100001
- Scopus ID
- 2-s2.0-85104723617
- Other Identifier
- 991019168380804721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Medicine, Research & Experimental