ArticleFrontiers in chemistry2020
Computational Prediction of Potential Inhibitors of the Main Protease of SARS-CoV-2.
Article in Frontiers in chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Antibiotics daptomycin interacts with S protein of SARS-CoV-2 to promote cell invasion of Omicron (B1.1.529) pseudovirus.Virulence · 2024Article
- Evolution of Sequence and Structure of SARS-CoV-2 Spike Protein: A Dynamic Perspective.ACS omega · 2023Review
- Phenylpyrazolone-1,2,3-triazole Hybrids as Potent Antiviral Agents with Promising SARS-CoV-2 Main Protease Inhibition Potential.Pharmaceuticals (Basel, Switzerland) · 2023Article
- SuperNatural 3.0-a database of natural products and natural product-based derivatives.Nucleic acids research · 2023Article
- In silico Screening of Potential SARS-CoV-2 Main Protease Inhibitors fromAdvances and applications in bioinformatics and chemistry : AABC · 2023Article
- Molecular docking and dynamic simulations of Cefixime, Etoposide and Nebrodenside A against the pathogenic proteins of SARS-CoV-2.Journal of molecular structure · 2022Article
- In silico prediction and structure-based multitargeted molecular docking analysis of selected bioactive compounds against mucormycosis.Bulletin of the National Research Centre · 2022Article
- Discovery of SARS-CoV-2 MChemical science · 2021Article
- Repurposing Cardio-Metabolic Drugs to Fight Covid19.High blood pressure & cardiovascular prevention : the official journal of the Italian Society of Hypertension · 2021Article
- Article
- Structural Basis of Potential Inhibitors Targeting SARS-CoV-2 Main Protease.Frontiers in chemistry · 2021Review
- An overview of potential inhibitors targeting non-structural proteins 3 (PLComputational and structural biotechnology journal · 2021Review
Corrections and comments
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Authors and funding
12 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The rapidly developing pandemic, known as coronavirus disease 2019 (COVID-19) and caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has recently spread across 213 countries and territories. This pandemic is a dire public health threat-particularly for those suffering from hypertension, cardiovascular diseases, pulmonary diseases, or diabetes; without approved treatments, it is likely to persist or recur. To facilitate the rapid discovery of inhibitors with clinical potential, we have applied ligand- and structure-based computational approaches to develop a virtual screening methodology that allows us to predict potential inhibitors. In this work, virtual screening was performed against two natural products databases, Super Natural II and Traditional Chinese Medicine. Additionally, we have used an integrated drug repurposing approach to computationally identify potential inhibitors of the main protease of SARS-CoV-2 in databases of drugs (both approved and withdrawn). Roughly 360,000 compounds were screened using various molecular fingerprints and molecular docking methods; of these, 80 docked compounds were evaluated in detail, and the 12 best hits from four datasets were further inspected
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