ArticleBioorganic & medicinal chemistry2014
Identification of novel drug scaffolds for inhibition of SARS-CoV 3-Chymotrypsin-like protease using virtual and high-throughput screenings.
Article in Bioorganic & medicinal chemistry, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 34 papers.
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Who cites it
34 citing papers in PubMed.
- Selective Degradation and Inhibition of SARS-CoV-2 3CLInternational journal of molecular sciences · 2025Article
- Discovery of Nirmatrelvir Resistance Mutations in SARS-CoV-2 3CLpro: A Computational-Experimental Approach.Journal of chemical information and modeling · 2023Article
- Structure and function of SARS-CoV and SARS-CoV-2 main proteases and their inhibition: A comprehensive review.European journal of medicinal chemistry · 2023Review
- Identification of small molecule inhibitors against MMP-14 via High-Throughput screening.Bioorganic & medicinal chemistry · 2023Article
- Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses.European journal of medicinal chemistry · 2023Article
- Application of Computational Biology and Artificial Intelligence in Drug Design.International journal of molecular sciences · 2022Review
- Repurposing of HIV/HCV protease inhibitors against SARS-CoV-2 3CLAntiviral research · 2022Article
- Label-free duplex SAMDI-MS screen reveals novel SARS-CoV-2 3CLpro inhibitors.Antiviral research · 2022Article
- Perspectives on SARS-CoV-2 Main Protease Inhibitors.Journal of medicinal chemistry · 2021Review
- Masitinib is a broad coronavirus 3CL inhibitor that blocks replication of SARS-CoV-2.Science (New York, N.Y.) · 2021Article
- Dimethyl sulfoxide reduces the stability but enhances catalytic activity of the main SARS-CoV-2 protease 3CLpro.FASEB journal : official publication of the Federation of American Societies for Experimental Biology · 2021Article
- Identification of novel compounds against three targets of SARS CoV-2 coronavirus by combined virtual screening and supervised machine learning.Computers in biology and medicine · 2021Article
- Discovery of anti-MERS-CoV small covalent inhibitors through pharmacophore modeling, covalent docking and molecular dynamics simulation.Journal of molecular liquids · 2021Article
- Targeting SARS-CoV-2 viral proteases as a therapeutic strategy to treat COVID-19.Journal of medical virology · 2021Review
- Protease targeted COVID-19 drug discovery: What we have learned from the past SARS-CoV inhibitors?European journal of medicinal chemistry · 2021Review
- Rutin Is a Low Micromolar Inhibitor of SARS-CoV-2 Main Protease 3CLpro: Implications for Drug Design of Quercetin Analogs.Biomedicines · 2021Article
- Ginkgolic acid and anacardic acid are specific covalent inhibitors of SARS-CoV-2 cysteine proteases.Cell & bioscience · 2021Article
- Advances in developing small molecule SARS 3CLTetrahedron · 2021Review
- Structural stability of SARS-CoV-2 3CLpro and identification of quercetin as an inhibitor by experimental screening.International journal of biological macromolecules · 2020Article
- Druggable targets from coronaviruses for designing new antiviral drugs.Bioorganic & medicinal chemistry · 2020Review
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
We have used a combination of virtual screening (VS) and high-throughput screening (HTS) techniques to identify novel, non-peptidic small molecule inhibitors against human SARS-CoV 3CLpro. A structure-based VS approach integrating docking and pharmacophore based methods was employed to computationally screen 621,000 compounds from the ZINC library. The screening protocol was validated using known 3CLpro inhibitors and was optimized for speed, improved selectivity, and for accommodating receptor flexibility. Subsequently, a fluorescence-based enzymatic HTS assay was developed and optimized to experimentally screen approximately 41,000 compounds from four structurally diverse libraries chosen mainly based on the VS results. False positives from initial HTS hits were eliminated by a secondary orthogonal binding analysis using surface plasmon resonance (SPR). The campaign identified a reversible small molecule inhibitor exhibiting mixed-type inhibition with a K(i) value of 11.1 μM. Together, these results validate our protocols as suitable approaches to screen virtual and chemical libraries, and the newly identified compound reported in our study represents a promising structural scaffold to pursue for further SARS-CoV 3CLpro inhibitor development.
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