ArticleFrontiers in molecular biosciences2021
Discovery of Small-Molecule Inhibitors of SARS-CoV-2 Proteins Using a Computational and Experimental Pipeline.
Article in Frontiers in molecular biosciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- HDBind: encoding of molecular structure with hyperdimensional binary representations.Scientific reports · 2024Article
- Review
- Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method.Journal of chemical information and modeling · 2023Article
- A Computational Pipeline to Identify and Characterize Binding Sites and Interacting Chemotypes in SARS-CoV-2.ACS omega · 2023Article
- Protein structure-based in-silico approaches to drug discovery: Guide to COVID-19 therapeutics.Molecular aspects of medicine · 2023Review
- Identifying SARS-CoV-2 Drugs Binding to the Spike Fatty Acid Binding Pocket Using In Silico Docking and Molecular Dynamics.International journal of molecular sciences · 2023Article
- Defective ORF8 dimerization in SARS-CoV-2 delta variant leads to a better adaptive immune response due to abrogation of ORF8-MHC1 interaction.Molecular diversity · 2023Article
- Article
- Large-scale application of free energy perturbation calculations for antibody design.Scientific reports · 2022Article
- Accelerators for Classical Molecular Dynamics Simulations of Biomolecules.Journal of chemical theory and computation · 2022Review
- Drug repurposing for identification of potential spike inhibitors for SARS-CoV-2 using molecular docking and molecular dynamics simulations.Methods (San Diego, Calif.) · 2022Article
- Pose Classification Using Three-Dimensional Atomic Structure-Based Neural Networks Applied to Ion Channel-Ligand Docking.Journal of chemical information and modeling · 2022Review
- Imatinib inhibits SARS-CoV-2 infection by an off-target-mechanism.Scientific reports · 2022Article
- Identification of potential inhibitors of omicron variant of SARS-Cov-2 RBD based virtual screening, MD simulation, and DFT.Frontiers in chemistry · 2022Article
- Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening.PloS one · 2022Article
- Identification of ligand binding sites in intrinsically disordered proteins with a differential binding score.Scientific reports · 2021Article
Corrections and comments
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Authors and funding
31 authors.
Funding
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Abstract
A rapid response is necessary to contain emergent biological outbreaks before they can become pandemics. The novel coronavirus (SARS-CoV-2) that causes COVID-19 was first reported in December of 2019 in Wuhan, China and reached most corners of the globe in less than two months. In just over a year since the initial infections, COVID-19 infected almost 100 million people worldwide. Although similar to SARS-CoV and MERS-CoV, SARS-CoV-2 has resisted treatments that are effective against other coronaviruses. Crystal structures of two SARS-CoV-2 proteins, spike protein and main protease, have been reported and can serve as targets for studies in neutralizing this threat. We have employed molecular docking, molecular dynamics simulations, and machine learning to identify from a library of 26 million molecules possible candidate compounds that may attenuate or neutralize the effects of this virus. The viability of selected candidate compounds against SARS-CoV-2 was determined experimentally by biolayer interferometry and FRET-based activity protein assays along with virus-based assays. In the pseudovirus assay, imatinib and lapatinib had IC
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