ArticleComputers in biology and medicine2021
Camphor, Artemisinin and Sumac Phytochemicals as inhibitors against COVID-19: Computational approach.
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 23 papers.
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Who cites it
23 citing papers in PubMed, 59 citations in OpenAlex.
- Chemical screening of Hibiscus rosa-sinensis for their phytochemicals and their in vitro/in silico evaluation as α-amylase inhibitors.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
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- A new paradigm for drug discovery in the treatment of complex diseases: drug discovery and optimization.Chinese medicine · 2025Review
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- SAR, Molecular Docking and Molecular Dynamic Simulation of Natural Inhibitors against SARS-CoV-2 Mpro Spike Protein.Molecules (Basel, Switzerland) · 2024Article
- Article
- Salsoline derivatives, genistein, semisynthetic derivative of kojic acid, and naringenin as inhibitors of A42R profilin-like protein of monkeypox virus:Frontiers in chemistry · 2024Article
- Identification of compounds from natural Peruvian sources as potential inhibitors of SARS-CoV-2 Mpro mutations by virtual screening and computational simulations.F1000Research · 2024Article
- Effectiveness of Drug Repurposing and Natural Products Against SARS-CoV-2: A Comprehensive Review.Clinical pharmacology : advances and applications · 2024Review
- Article
- New Insight into the Pharmacological Importance of Atropine as the Potential Inhibitor of AKR1B1 via Detailed Computational Investigations: DFTs, ADMET, Molecular Docking, and Molecular Dynamics Studies.Applied biochemistry and biotechnology · 2023Article
- Evaluating the ability of some natural phenolic acids to target the main protease and AAK1 in SARS COV-2.Scientific reports · 2023Article
- Studying the Mechanism of Interaction of Doxofylline with Human Lysozyme: A Biophysical and In Silico Approach.Molecules (Basel, Switzerland) · 2023Article
- The Nutraceutical Properties ofInternational journal of molecular sciences · 2023Review
- Article
- Therapeutic Promises of Plant Metabolites against Monkeypox Virus: An In Silico Study.Advances in virology · 2023Article
- Dependence on linkers' flexibility designed for benzenesulfonamides targeting discovery of novel hCA IX inhibitors as potent anticancer agents.Journal of enzyme inhibition and medicinal chemistry · 2022Article
- Article
- Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters.Computers in biology and medicine · 2022Article
Corrections and comments
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Authors and funding
8 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Covid-19 is an emerging infectious disease caused by coronavirus SARS-CoV-2. Due to the rapid rise in deaths resulted from this infection all around the world, the identification of drugs against this new coronavirus is an important requirement. Among the drugs that can fight this type of infection; natural products are substances that serve as sources of beneficial chemical molecules for the development of effective therapies. In this study, Camphor, Artemisinin and 14 Sumac phytochemicals were docked in the active site of SARS-CoV-2 main protease (PDB code: 6LU7). We have also performed molecular dynamic simulation at 100 ns with MM-GBSA/PBSA analysis for the structures with the best affinity in the binding site of the studied enzyme (Hinokiflavone and Myricetin) after docking calculations to consider parameters like RMSD, covariance, PCA, radius of gyration, potential energy, temperature and pressure. The result indicates that Hinokiflavone and Myricetin are the structures with best affinity and stability in the binding site of the studied enzyme and they respect the conditions mentioned in Lipinski's rule and have acceptable ADMET proprieties; so, these compounds have important pharmacokinetic properties and bioavailability, and they could have more potent antiviral treatment of COVID-19 than the other studied compounds.
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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.