ArticleJournal of chemical information and modeling2011
Inhibitors of SARS-3CLpro: virtual screening, biological evaluation, and molecular dynamics simulation studies.
Article in Journal of chemical information and modeling, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
17 citing papers in PubMed.
- Structure and function of SARS-CoV and SARS-CoV-2 main proteases and their inhibition: A comprehensive review.European journal of medicinal chemistry · 2023Review
- Novel ciprofloxacin and norfloxacin-tetrazole hybrids as potential antibacterial and antiviral agents: TargetingJournal of molecular structure · 2023Article
- Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay.Communications biology · 2022Article
- In Silico Drug Discovery for Treatment of Virus Diseases.Advances in experimental medicine and biology · 2022Article
- Insights of Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV-2) pandemic: a current review.Biological procedures online · 2021Review
- Computational study on peptidomimetic inhibitors against SARS-CoV-2 main protease.Journal of molecular liquids · 2021Article
- Advances in developing small molecule SARS 3CLTetrahedron · 2021Review
- Targeting severe acute respiratory syndrome-coronavirus (SARS-CoV-1) with structurally diverse inhibitors: a comprehensive review.RSC advances · 2020Review
- A comprehensive review on drug repositioning against coronavirus disease 2019 (COVID19).Naunyn-Schmiedeberg's archives of pharmacology · 2020Review
- Active constituents and mechanisms of Respiratory Detox Shot, a traditional Chinese medicine prescription, for COVID-19 control and prevention: Network-molecular docking-LC-MSJournal of integrative medicine · 2020Article
- In silico screening of Chinese herbal medicines with the potential to directly inhibit 2019 novel coronavirus.Journal of integrative medicine · 2020Article
- A Bibliometric Analysis of Corona Pandemic in Social Sciences: A Review of Influential Aspects and Conceptual Structure.IEEE access : practical innovations, open solutions · 2020Article
- Recent progress in the discovery of inhibitors targeting coronavirus proteases.Virologica Sinica · 2016Review
- An in silico protocol for identifying mTOR inhibitors from natural products.Molecular diversity · 2014Article
- Synthesis and Biological Evaluation of Quinolinone Compounds as SARS CoV 3CLChinese journal of chemistry · 2013Article
- In silico virtual screening approaches for anti-viral drug discovery.Drug discovery today. Technologies · 2012Article
- Traditional Chinese Herbal Medication for corona-virus 2019.Travel medicine and infectious diseaseArticle
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
SARS-CoV from the coronaviridae family has been identified as the etiological agent of Severe Acute Respiratory Syndrome (SARS), a highly contagious upper respiratory disease that reached epidemic status in 2002. SARS-3CL(pro), a cysteine protease indispensible to the viral life cycle, has been identified as one of the key therapeutic targets against SARS. A combined ligand and structure-based virtual screening was carried out against the Asinex Platinum collection. Multiple low micromolar inhibitors of the enzyme were identified through this search, one of which also showed activity against SARS-CoV in a whole cell CPE assay. Furthermore, multinanosecond explicit solvent simulations were carried out using the docking poses of the identified hits to study the overall stability of the binding site interactions as well as identify important changes in the interaction profile that were not apparent from the docking study. Cumulative analysis of the evaluated compounds and the simulation studies led to the identification of certain protein-ligand interaction patterns which would be useful in further structure based design efforts.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.