ArticleMolecular diversity2021
Computational assessment of saikosaponins as adjuvant treatment for COVID-19: molecular docking, dynamics, and network pharmacology analysis.
Article in Molecular diversity, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed, 33 citations in OpenAlex.
- Repurposing FDA approved drugs targeting IL-6 associated signalling for the management of rheumatoid arthritis: an in silico and experimental approach.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Therapeutic Mechanisms of Traditional Kampo Medicines in the Management of Mild COVID-19 through Gut Microbiota Modulation.Internal medicine (Tokyo, Japan) · 2026Review
- Mechanisms underlying the therapeutic effects of Gang Huo Qing wen granules in the treatment of influenza based on network pharmacology, molecular docking and molecular dynamics.Scientific reports · 2024Article
- Synthesis and Biological Evaluation of Benzothiazolyl-pyridine Hybrids as New Antiviral Agents against H5N1 Bird Flu and SARS-COV-2 Viruses.ACS omega · 2023Article
- Solasodine Containing Solanum torvum L. Fruit Extract Prevents Chronic Constriction Injury-Induced Neuropathic Pain in Rats: In Silico and In Vivo Evidence of TRPV1 Receptor and Cytokine Inhibition.Molecular neurobiology · 2023Article
- Brazilin fromAdvances in pharmacological and pharmaceutical sciences · 2023Article
- Potential Treatment of COVID-19 with Traditional Chinese Medicine: What Herbs Can Help Win the Battle with SARS-CoV-2?Engineering (Beijing, China) · 2022Review
- 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
- Natural Bioactive Molecules: An Alternative Approach to the Treatment and Control of COVID-19.International journal of molecular sciences · 2021Review
- Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study.Arabian journal of chemistry · 2021Article
- Computational and network pharmacology studies ofPhytomedicine plus : international journal of phytotherapy and phytopharmacology · 2021Article
- Article
- Combination of system biology to probe the anti-viral activity of andrographolide and its derivative against COVID-19.RSC advances · 2021Article
- mFrontiers in immunology · 2021Article
- Progress in Traditional Chinese Medicine Against Respiratory Viruses: A Review.Frontiers in pharmacology · 2021Review
- Quest for Anti-SARS-CoV-2 antiviral therapeutics: in-silico and in-vitro analysis of edible mushroom- Cordyceps militaris.Journal of Ayurveda and integrative medicineArticle
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Authors and funding
10 authors at 9 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Saikosaponins are major biologically active triterpenoids, usually as glucosides, isolated from Traditional Chinese Medicines (TCM) such as Bupleurum spp., Heteromorpha spp., and Scrophularia scorodonia with their antiviral and immunomodulatory potential. This investigation presents molecular docking, molecular dynamics simulation, and free energy calculation studies of saikosaponins as adjuvant therapy in the treatment for COVID19. Molecular docking studies for 23 saikosaponins on the crystal structures of the extracellular domains of human lnterleukin-6 receptor (IL6), human Janus Kinase-3 (JAK3), and dehydrogenase domain of Cylindrospermum stagnale NADPH-oxidase 5 (NOX5) were performed, and selected protein-ligand complexes were subjected to 100 ns molecular dynamics simulations. The molecular dynamics trajectories were subjected to free energy calculation by the MM-GBSA method. Molecular docking and molecular dynamics simulation studies revealed that IL6 in complex with Saikosaponin_U and Saikosaponin_V, JAK3 in complex with Saikosaponin_B4 and Saikosaponin_I, and NOX5 in complex with Saikosaponin_BK1 and Saikosaponin_C have good docking and molecular dynamics profiles. However, the Janus Kinase-3 is the best interacting partner for the saikosaponin compounds. The network pharmacology analysis suggests saikosaponins interact with the proteins CAT Gene CAT (Catalase) and Checkpoint kinase 1 (CHEK1); both of these enzymes play a major role in cell homeostasis and DNA damage during infection, suggesting a possible improvement in immune response toward COVID-19.
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