ArticleJournal of biomolecular structure & dynamics2022
Design and
Article in Journal of biomolecular structure & dynamics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
What it found
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Who cites it
16 citing papers in PubMed, 27 citations in OpenAlex.
- Synthesis and evaluation of nitrochromene derivatives as potential antileishmanial therapeutics through biological and computational studies.Scientific reports · 2025Article
- Natural and Synthetic Coumarins as Potential Drug Candidates against SARS-CoV-2/COVID-19.Current medicinal chemistry · 2025Review
- Article
- Antiviral Effects of Secondary Metabolites fromPlants (Basel, Switzerland) · 2023Article
- Food Plant Secondary Metabolites Antiviral Activity and Their Possible Roles in SARS-CoV-2 Treatment: An Overview.Molecules (Basel, Switzerland) · 2023Review
- SARS-CoV-2 main protease targeting potent fluorescent inhibitors: Repurposing thioxanthones.Turkish journal of chemistry · 2023Article
- Unveiling the antitumor potential of novel N-(substituted-phenyl)-8-methoxycoumarin-3-carboxamides as dual inhibitors of VEGFR2 kinase and cytochrome P450 for targeted treatment of hepatocellular carcinoma.Frontiers in chemistry · 2023Article
- A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins.Journal of chemical sciences (Bangalore, India) · 2023Article
- DFT and Molecular Docking Study of 1-(2´-Thiophen)-2-propen-1-one-3-(2,3,5-trichlorophenyl) (TTCP) Molecule as Antiviral to Covid-19 Main Protease.Arabian journal for science and engineering · 2023Article
- Research progress of coumarins and their derivatives in the treatment of diabetes.Journal of enzyme inhibition and medicinal chemistry · 2022Review
- Multi-targeted molecular docking, pharmacokinetics, and drug-likeness evaluation of coumarin based compounds targeting proteins involved in development of COVID-19.Saudi journal of biological sciences · 2022Article
- Screening and evaluation of cytotoxicity and antiviral effects of secondary metabolites from water extracts of Bersama abyssinica against SARS-CoV-2 Delta.BMC complementary medicine and therapies · 2022Article
- Design and various in silico studies of the novel curcumin derivatives as potential candidates against COVID-19 -associated main enzymes.Computational biology and chemistry · 2022Article
- Novel Drug Design for Treatment of COVID-19: A Systematic Review of Preclinical Studies.The Canadian journal of infectious diseases & medical microbiology = Journal canadien des maladies infectieuses et de la microbiologie medicale · 2022Review
- Synthesis, characterization, computational analyses, in silico ADMET studies, and inhibitory action against SARS-CoV-2 main protease (Mpro) of a Schiff base.Turkish journal of chemistry · 2022Article
- Latin American databases of natural products: biodiversity and drug discovery against SARS-CoV-2.RSC advances · 2021Article
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 novel coronavirus (SARS-CoV-2) causes severe acute respiratory syndrome and can be fatal. In particular, antiviral drugs that are currently available to treat infection in the respiratory tract have been experienced, but there is a need for new antiviral drugs that are targeted and inhibit coronavirus. The antiviral properties of organic compounds found in nature, especially coumarins, are known and widely studied. Coumarins, which are also metabolites in many medicinal drugs, should be investigated as inhibitors against coronavirus due to their pharmacophore properties (low toxicity and high pharmacokinetic properties). The easy addition of substituents to the chemical structures of coumarins makes these structures unique for the drug design. This study focuses on factors that increase the molecular binding and antiviral properties of coumarins. Molecular docking studies have been carried out to five different proteins (Spike S1-subunit, NSP5, NSP12, NSP15, and NSP16) of the SARS-CoV-2 and two proteins (ACE2 and VKORC1) of human. The best binding scores for 17 coumarins were determined for NSP12 (NonStructural Protein-12). The highest score (-10.01 kcal/mol) in the coumarin group is 2-morpholinoethan-1-amine substituted coumarin. Molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) analyses of selected ligand-protein complexes were performed. The binding energies in each 5 ns were calculated and it was found that the interaction between ligand and target protein were stable.Communicated by Ramaswamy H. Sarma.
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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.