ArticleComputers in biology and medicine2021
In silico investigation on the inhibitory effect of fungal secondary metabolites on RNA dependent RNA polymerase of SARS-CoV-II: A docking and molecular dynamic simulation study.
Article in Computers in biology and medicine, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed, 44 citations in OpenAlex.
- Discovering novel multi-target compounds against aspartyl viral polymerases via ligand-based pharmacophore and structure-based screening.Scientific reports · 2026Article
- Designing Novel Compound Candidates Against SARS-CoV-2 Using Generative Deep Neural Networks and Cheminformatics.International journal of molecular sciences · 2025Article
- Identification of potent multi-target antiviral natural compounds from the fungal metabolites against aspartyl viral polymerases.Scientific reports · 2025Article
- Secondary metabolites of Alternaria alternate appraisal of their SARS-CoV-2 inhibitory and anti-inflammatory potentials.PloS one · 2025Article
- Design anticancer potential of Zn(II)isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic, ADMET, and in-vitro studies.Molecular diversity · 2024Article
- Review
- Identification of novel STAT3 inhibitors for liver fibrosis, using pharmacophore-based virtual screening, molecular docking, and biomolecular dynamics simulations.Scientific reports · 2023Article
- Mycotoxin Contamination in Hazelnut: Current Status, Analytical Strategies, and Future Prospects.Toxins · 2023Review
- Repurposing FDA-approved drugs cetilistat, abiraterone, diiodohydroxyquinoline, bexarotene, and remdesivir as potential inhibitors against RNA dependent RNA polymerase of SARS-CoV-2: A comparative in silico perspective.Informatics in medicine unlocked · 2023Article
- Effectiveness of the Fungal Metabolite 3-Antibiotics (Basel, Switzerland) · 2022Article
- Potential inhibitory activity of phytoconstituents against black fungus:Computational toxicology (Amsterdam, Netherlands) · 2022Article
- State-of-the-Art Molecular Dynamics Simulation Studies of RNA-Dependent RNA Polymerase of SARS-CoV-2.International journal of molecular sciences · 2022Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Microbial Natural Products with Antiviral Activities, Including Anti-SARS-CoV-2: A Review.Molecules (Basel, Switzerland) · 2022Review
- Inhibition of SARS-CoV-2 pathogenesis by potent peptides designed by the mutation of ACE2 binding region.Computers in biology and medicine · 2022Article
- Fungal secondary metabolites in food and pharmaceuticals in the era of multi-omics.Applied microbiology and biotechnology · 2022Review
- Properties and Mechanisms of Flavin-Dependent Monooxygenases and Their Applications in Natural Product Synthesis.International journal of molecular sciences · 2022Review
- A Comprehensive Review about the Molecular Structure of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2): Insights into Natural Products against COVID-19.Pharmaceutics · 2021Review
Corrections and comments
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Authors and funding
7 authors at 4 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The newly emerged Coronavirus Disease 2019 (COVID-19) rapidly outspread worldwide and now is one of the biggest infectious pandemics in human society. In this study, the inhibitory potential of 99 secondary metabolites obtained from endophytic fungi was investigated against the new coronavirus RNA-dependent RNA polymerase (RdRp) using computational methods. A sequence of blind and targeted molecular dockings was performed to predict the more potent compounds on the viral enzyme. In the next step, the five selected compounds were further evaluated by molecular dynamics (MD) simulation. Moreover, the pharmacokinetics of the metabolites was assessed using SwissADME server. The results of molecular docking showed that compounds 18-methoxy cytochalasin J, (22E,24R)-stigmasta-5,7,22-trien-3-β-ol, beauvericin, dankasterone B, and pyrrocidine A had higher binding energy than others. The findings of MD and SwissADME demonstrated that two fungal metabolites, 18-methoxy cytochalasin J and pyrrocidine A had better results than others in terms of protein instability, strong complex formation, and pharmacokinetic properties. In conclusion, it is recommended to further evaluate the compounds 18-methoxy cytochalasin J and pyrrocidine A in the laboratory as good candidates for inhibiting COVID-19.
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