ArticleBriefings in bioinformatics2021
A molecular modelling approach for identifying antiviral selenium-containing heterocyclic compounds that inhibit the main protease of SARS-CoV-2: an in silico investigation.
Article in Briefings in bioinformatics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 47 papers.
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Who cites it
47 citing papers in PubMed, 78 citations in OpenAlex.
- Effect of a Nutritional Support System to Increase Survival and Reduce Mortality in Patients with COVID-19 in Stage III and Comorbidities: A Blinded Randomized Controlled Clinical Trial.International journal of environmental research and public health · 2022Trial
- Vitamins impacting mental/physical well-being during viral pandemics: a mechanistic review based on COVID-19: a comprehensive review.Inflammopharmacology · 2026Review
- Bioinformatics-based B-cell epitope identification from Leptospira interrogans outer membrane proteins LIC11574 and LIC13411 for the rational development of a multi-epitope anti-Leptospira vaccine.Archives of microbiology · 2026Article
- Prospects of Innovative Therapeutics in Combating the COVID-19 Pandemic.Molecular biotechnology · 2025Review
- Modified oxymatrine as novel therapeutic inhibitors against Monkeypox and Marburg virus through computational drug design approaches.Journal of cellular and molecular medicine · 2024Article
- Activity and inhibition of the SARS-CoV-2 Omicron nsp13 R392C variant using RNA duplex unwinding assays.SLAS discovery : advancing life sciences R & D · 2024Article
- AnHeliyon · 2024Article
- Drug target of natural products and COVID-19: how far has science progressed?Annals of medicine and surgery (2012) · 2023Article
- In Silico Analysis of Ferroptosis-Related Genes and Its Implication in Drug Prediction against Fluorosis.International journal of molecular sciences · 2023Article
- Article
- Potential inhibitory properties of structurally modified quercetin/isohamnetin glucosides against SARS-CoV-2 Mpro; molecular docking and dynamics simulation strategies.Informatics in medicine unlocked · 2023Article
- Exploration ofBioMed research international · 2023Article
- Volatile compounds of Bacillus pseudomycoides induce growth and drought tolerance in wheat (Triticum aestivum L.).Scientific reports · 2022Article
- Plant Molecular Pharming and Plant-Derived Compounds towards Generation of Vaccines and Therapeutics against Coronaviruses.Vaccines · 2022Review
- Selenium substituted axitinib reduces axitinib side effects and maintains its anti-renal tumor activity.RSC advances · 2022Article
- Modern drug discovery applications for the identification of novel candidates for COVID-19 infections.Annals of medicine and surgery (2012) · 2022Review
- Role of natural products towards the SARS-CoV-2: A critical review.Annals of medicine and surgery (2012) · 2022Review
- The Inhibitory Potential of Ferulic Acid Derivatives against the SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics, and ADMET Evaluation.Biomedicines · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Comparative overview of emerging RNA viruses: Epidemiology, pathogenesis, diagnosis and current treatment.Annals of medicine and surgery (2012) · 2022Review
Corrections and comments
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Authors and funding
13 authors at 10 institutions in 4 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Coronavirus disease 2019 (COVID-19), an infectious disease caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has been declared a global pandemic by the World Health Organization, and the situation worsens daily, associated with acute increases in case fatality rates. The main protease (Mpro) enzyme produced by SARS-CoV-2 was recently demonstrated to be responsible for not only viral reproduction but also impeding host immune responses. The element selenium (Se) plays a vital role in immune functions, both directly and indirectly. Thus, we hypothesised that Se-containing heterocyclic compounds might curb the activity of SARS-CoV-2 Mpro. We performed a molecular docking analysis and found that several of the selected selenocompounds showed potential binding affinities for SARS-CoV-2 Mpro, especially ethaselen (49), which exhibited a docking score of -6.7 kcal/mol compared with the -6.5 kcal/mol score for GC376 (positive control). Drug-likeness calculations suggested that these compounds are biologically active and possess the characteristics of ideal drug candidates. Based on the binding affinity and drug-likeness results, we selected the 16 most effective selenocompounds as potential anti-COVID-19 drug candidates. We also validated the structural integrity and stability of the drug candidate through molecular dynamics simulation. Using further in vitro and in vivo experiments, we believe that the targeted compound identified in this study (ethaselen) could pave the way for the development of prospective drugs to combat SARS-CoV-2 infections and trigger specific host immune responses.
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