ArticleJournal of traditional and complementary medicine2022
In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors.
Article in Journal of traditional and complementary medicine, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 56 papers.
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56 citing papers in PubMed, 85 citations in OpenAlex.
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- Tannic acids and proanthocyanidins in tea inhibit SARS-CoV-2 variants infection.American journal of cancer research · 2024Article
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- Assessing the Potential Contribution of In Silico Studies in Discovering Drug Candidates That Interact with Various SARS-CoV-2 Receptors.International journal of molecular sciences · 2023Review
- Green and rapid and instrumental one-pot method for the synthesis of imidazolines having potential anti-SARS-CoV-2 main protease activity.Sustainable chemistry and pharmacy · 2023Article
- Molecular modeling and simulations of some antiviral drugs, benzylisoquinoline alkaloid, and coumarin molecules to investigate the effects on Mpro main viral protease inhibition.Biochemistry and biophysics reports · 2023Article
- Repurposing and computational design of PARP inhibitors as SARS-CoV-2 inhibitors.Scientific reports · 2023Article
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- Discovery of Chalcone-Based Hybrid Structures as High Affinity and Site-Specific Inhibitors against SARS-CoV-2: A Comprehensive Structural Analysis Based on Various Host-Based and Viral Targets.International journal of molecular sciences · 2023Article
- Inhibitory mechanism of clioquinol and its derivatives at the exopeptidase site of human angiotensin-converting enzyme-2 and receptor binding domain of SARS-CoV-2 viral spike.Journal of biomolecular structure & dynamics · 2023Article
- Investigation of the effects ofComputational & theoretical chemistry · 2023Article
- Ginkgolic acids inhibit SARS-CoV-2 and its variants by blocking the spike protein/ACE2 interplay.International journal of biological macromolecules · 2023Article
- PhytoestrogenVaccines · 2023Article
- A Brief Review on Medicinal Plants-At-Arms against COVID-19.Interdisciplinary perspectives on infectious diseases · 2023Review
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- Review
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
BACKGROUND AND
aimA novel coronavirus, called the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been found to cause COVID-19 in humans and some other mammals. The nonstructural protein 16 (NSP16) of SARS-CoV-2 plays a significant part in the replication of viruses and suppresses the ability of innate immune system to detect the virus. Therefore, inhibiting NSP16 can be a secure path towards identifying a potent medication against SARS-CoV-2. Tea (
methodsWe conducted molecular docking and structural dynamics studies with a set of 65 Tea bioactive compounds to illustrate their ability to inhibit NSP16 of SARS-CoV-2. Moreover, post-simulations end state thermodynamic free energy calculations were estimated to strengthen our results. RESULTS AND
conclusionSix bioactive tea molecules showed better docking scores than the standard molecule sinefungin. These results were further validated by MD simulations, where Theaflavin compound demonstrated lower binding free energy in comparison to the standard molecule sinefungin. The compound theaflavin could be considered as a novel lead compound for further evaluation by
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