ArticleSouth African journal of botany : official journal of the South African Association of Botanists = Suid-Afrikaanse tydskrif vir plantkunde : amptelike tydskrif van die Suid-Afrikaanse Genootskap van Plantkundiges2022
In vitro testing and computational analysis of specific phytochemicals with antiviral activities considering their possible applications against COVID-19.
Article in South African journal of botany : official journal of the South African Association of Botanists = Suid-Afrikaanse tydskrif vir plantkunde : amptelike tydskrif van die Suid-Afrikaanse Genootskap van Plantkundiges, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed, 13 citations in OpenAlex.
- A critical review on phytochemicals as antiviral medications for SARS-CoV-2 virus infection.Naunyn-Schmiedeberg's archives of pharmacology · 2025Review
- The Inhibition of RXRα and RXRβ Receptors Provides Valuable Insights for Potential Prostate Cancer Treatment, in silico Molecular Docking and Molecular Dynamics Studies.Asian Pacific journal of cancer prevention : APJCP · 2024Article
- Potential antioxidant, anticholinergic, antidiabetic and antiglaucoma activities and molecular docking of spiraeoside as a secondary metabolite of onion (Saudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2023Article
- Article
- Small molecules in the treatment of COVID-19.Signal transduction and targeted therapy · 2022Review
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Authors and funding
5 authors at 4 institutions in 3 countries.
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No grant is acknowledged in the PubMed record.
Abstract
The purpose of this study was to investigate the reservoir of natural products against the SARS-CoV-2 virus and to identify suitable candidates in order to recommend appropriate phytotherapy. Adequately prepared 65 molecules from traditional Chinese medicine with proven antiviral properties were subjected to docking analysis using AutoDock Vina 4 software with the aim to investigate binding affinity and interactions of compounds with Mpro from the SARS-CoV-2 virus. Biflavonoids and tannins show best docking scores with -9,80 kcal/mol for biflavonoids and -9,00 kcal/mol for tannins. Biflavonoids: amentoflavone, agathistaflavone, robustaflavone, hinokiflavone and rhusflavanone were tested for their radical scavenging activity. Partition coefficients were examined by RP-HPLC. Evaluation of drug-likeness properties of investigated biflavonoids suggested rhusflavanone as a molecule with the best ADMET characteristics. Anti-inflammatory activity of rhusflavanone was investigated in LPS stimulated RAW264.7 macrophages. Tested biflavonoids exibit beneficial effects against inflammation by scavenging free radicals and by suppressing the production of proinflammatory mediators by macrophages. Both predictions of affinity spectra for substances (PASS) and in vitro testing showed promising biological activity of investigated biflavonoids. A Quantum chemical study was performed in order to calculate the thermodynamic, molecular orbital, and electrostatic potential of selected molecules and to compare their biological and chemical features. Our results highlighted antioxidant, anti-inflammatory and antiviral properties of investigated compounds, emphasizing the significance of biflavonoid moiety to selected characteristics, which encourage further investigational strategies against COVID-19.
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