ArticleComputers in biology and medicine2021
Dual targeting of cytokine storm and viral replication in COVID-19 by plant-derived steroidal pregnanes: An in silico perspective.
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 18 papers.
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Who cites it
18 citing papers in PubMed, 32 citations in OpenAlex.
- Deciphering the mechanisms underlying the dual-target inhibition of carbohydrate-digesting and neurodegenerative enzymes by Syzygium aromaticum (L.) Merr. & L.M. via molecular docking and dynamics simulations.Scientific reports · 2026Article
- Evaluating the anti-gut dysbiotic potential of bioactive primary metabolites derivatives fromFrontiers in nutrition · 2026Article
- Understanding the mechanism of Crassocephalum crepidiodes (Benth.) S. Moore leaf antifibrotic activity using in vivo and in silico methods.Scientific reports · 2025Article
- Bioprospection of indigenous herbal formulations for diabetes care: in vitro, network pharmacology, and molecular dynamics studies.BMC complementary medicine and therapies · 2025Article
- Cholinergic Inhibition and Antioxidant Potential of Gongronema latifolium Benth Leaf in Neurodegeneration: Experimental and In Silico Study.Cell biochemistry and biophysics · 2025Article
- Network Pharmacology, Molecular Dynamics and In Vitro Assessments of Indigenous Herbal Formulations for Alzheimer's Therapy.Life (Basel, Switzerland) · 2024Article
- Exploring beetroot (RSC advances · 2024Article
- Identification of potential inhibitors of cholinergic and β-secretase enzymes from phytochemicals derived from Gongronema latifolium Benth leaf: an integrated computational analysis.Molecular diversity · 2024Article
- Evaluations of FDA-approved Drugs Targeting 3CLP of SARS-CoV-2 Employing a Repurposing Strategy.Combinatorial chemistry & high throughput screening · 2024Article
- Therapeutic Study of Cinnamic Acid Derivative for Oxidative Stress Ablation: The Computational and Experimental Answers.Molecules (Basel, Switzerland) · 2023Article
- A Comprehensive Update of Various Attempts by Medicinal Chemists to Combat COVID-19 through Natural Products.Molecules (Basel, Switzerland) · 2023Review
- GC-MS chemical profiling, antioxidant, anti-diabetic, and anti-inflammatory activities of ethyl acetate fraction ofFrontiers in pharmacology · 2023Article
- Antiviral Potential of Plants against COVID-19 during Outbreaks-An Update.International journal of molecular sciences · 2022Review
- African derived phytocompounds may interfere with SARS-CoV-2 RNA capping machinery via inhibition of 2'-O-ribose methyltransferase: AnJournal of molecular structure · 2022Article
- Role of Diet and Nutrients in SARS-CoV-2 Infection: Incidence on Oxidative Stress, Inflammatory Status and Viral Production.Nutrients · 2022Review
- DeepMC-iNABP: Deep learning for multiclass identification and classification of nucleic acid-binding proteins.Computational and structural biotechnology journal · 2022Article
- IL-6 in the Ecosystem of Head and Neck Cancer: Possible Therapeutic Perspectives.International journal of molecular sciences · 2021Review
- SARS-CoV-2 host cell entry: an in silico investigation of potential inhibitory roles of terpenoids.Journal, genetic engineering & biotechnology · 2021Article
Corrections and comments
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Authors and funding
5 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The high morbidity and mortality rate of Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) infection arises majorly from the Acute Respiratory Distress Syndrome and "cytokine storm" syndrome, which is sustained by an aberrant systemic inflammatory response and elevated pro-inflammatory cytokines. Thus, phytocompounds with broad-spectrum anti-inflammatory activity that target multiple SARS-CoV-2 proteins will enhance the development of effective drugs against the disease. In this study, an in-house library of 117 steroidal plant-derived pregnanes (PDPs) was docked in the active regions of human glucocorticoid receptors (hGRs) in a comparative molecular docking analysis. Based on the minimal binding energy and a comparative dexamethasone binding mode analysis, a list of top twenty ranked PDPs docked in the agonist conformation of hGR, with binding energies ranging between -9.8 and -11.2 kcal/mol, was obtained and analyzed for possible interactions with the human Janus kinases 1 and Interleukins-6 and SARS-CoV-2 3-chymotrypsin-like protease, Papain-like protease and RNA-dependent RNA polymerase. For each target protein, the top three ranked PDPs were selected. Eight PDPs (bregenin, hirundigenin, anhydroholantogenin, atratogenin A, atratogenin B, glaucogenin A, glaucogenin C and glaucogenin D) with high binding tendencies to the catalytic residues of multiple targets were identified. A high degree of structural stability was observed from the 100 ns molecular dynamics simulation analyses of glaucogenin C and hirundigenin complexes of hGR. The selected top-eight ranked PDPs demonstrated high druggable potentials and favourable in silico ADMET properties. Thus, the therapeutic potentials of glaucogenin C and hirundigenin can be explored for further in vitro and in vivo studies.
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