SynthesisBiomedicine & pharmacotherapy = Biomedecine & pharmacotherapie2021
Repurposing potential of Ayurvedic medicinal plants derived active principles against SARS-CoV-2 associated target proteins revealed by molecular docking, molecular dynamics and MM-PBSA studies.
Synthesis in Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 82 citations in OpenAlex.
- Targeting cannabinoid receptor 1 for multiple sclerosis: molecular docking and dynamic insights of berberine and curcumin as potential therapeutic agents.American journal of clinical and experimental immunology · 2026Article
- Therapeutic implications of quercetin and its derived-products in COVID-19 protection and prophylactic.Heliyon · 2024Review
- Ayurvedic and Chinese Herbs against Coronaviruses.Current pharmaceutical design · 2024Review
- Latin American Plants against Microorganisms.Plants (Basel, Switzerland) · 2023Review
- The exploration of phytocompounds theoretically combats SARS-CoV-2 pandemic against virus entry, viral replication and immune evasion.Journal of infection and public health · 2023Article
- Promising natural products against SARS-CoV-2: Structure, function, and clinical trials.Phytotherapy research : PTR · 2022Review
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Bioactive Compounds from the Zingiberaceae Family with Known Antioxidant Activities for Possible Therapeutic Uses.Antioxidants (Basel, Switzerland) · 2022Review
- Molecular and structural insights of β-boswellic acid and glycyrrhizic acid as potent SARS-CoV-2 Envelope protein inhibitors.Phytomedicine plus : international journal of phytotherapy and phytopharmacology · 2022Article
- Mechanistic insights from the review and evaluation of ayurvedic herbal medicines for the prevention and management of COVID-19 patients.Journal of herbal medicine · 2022Article
- A Peek into Pandora's Box: COVID-19 and Neurodegeneration.Brain sciences · 2022Review
- Pharmaceutical Prospects of Curcuminoids for the Remedy of COVID-19: Truth or Myth.Frontiers in pharmacology · 2022Review
- The dual role of phytochemicals on SARS-CoV-2 inhibition by targeting host and viral proteins.Journal of traditional and complementary medicine · 2022Article
- Role of ACE2-Ang (1-7)-Mas axis in post-COVID-19 complications and its dietary modulation.Molecular and cellular biochemistry · 2022Review
- Identification of CDK7 Inhibitors from Natural Sources Using Pharmacoinformatics and Molecular Dynamics Simulations.Biomedicines · 2021Article
- Consumption of Phenolic-Rich Food and Dietary Supplements as a Key Tool in SARS-CoV-19 Infection.Foods (Basel, Switzerland) · 2021Review
- Computational Simulations Identified Marine-Derived Natural Bioactive Compounds as Replication Inhibitors of SARS-CoV-2.Frontiers in microbiology · 2021Article
- AnJournal of Ayurveda and integrative medicineArticle
- Egypt's COVID-19 Recent Happenings and Perspectives: A Mini-Review.Frontiers in public healthReview
Corrections and comments
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Authors and funding
8 authors at 3 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
All the plants and their secondary metabolites used in the present study were obtained from Ayurveda, with historical roots in the Indian subcontinent. The selected secondary metabolites have been experimentally validated and reported as potent antiviral agents against genetically-close human viruses. The plants have also been used as a folk medicine to treat cold, cough, asthma, bronchitis, and severe acute respiratory syndrome in India and across the globe since time immemorial. The present study aimed to assess the repurposing possibility of potent antiviral compounds with SARS-CoV-2 target proteins and also with host-specific receptor and activator protease that facilitates the viral entry into the host body. Molecular docking (MDc) was performed to study molecular affinities of antiviral compounds with aforesaid target proteins. The top-scoring conformations identified through docking analysis were further validated by 100 ns molecular dynamic (MD) simulation run. The stability of the conformation was studied in detail by investigating the binding free energy using MM-PBSA method. Finally, the binding affinities of all the compounds were also compared with a reference ligand, remdesivir, against the target protein RdRp. Additionally, pharmacophore features, 3D structure alignment of potent compounds and Bayesian machine learning model were also used to support the MDc and MD simulation. Overall, the study emphasized that curcumin possesses a strong binding ability with host-specific receptors, furin and ACE2. In contrast, gingerol has shown strong interactions with spike protein, and RdRp and quercetin with main protease (M
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