ArticleAdvances and applications in bioinformatics and chemistry : AABC2023
In silico Study of Antiviral Activity of Polyphenol Compounds from
Article in Advances and applications in bioinformatics and chemistry : AABC, 2023. 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, 28 citations in OpenAlex.
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- Ethnomedicinal Survey of Plants Used for Treatment of Mild COVID-19-Related Symptoms in Gorontalo Province, Indonesia.Scientifica · 2025Article
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- Monophosphate Derivatives of Luteolin and Apigenin as Efficient Precursors with Improved Oral Bioavailability in Rats.Antioxidants (Basel, Switzerland) · 2024Article
- Ultra-Performance Liquid Chromatography and Mass Spectrometry Characterization, and Antioxidant, Protective, and Anti-Inflammatory Activity, of the Polyphenolic Fraction fromMolecules (Basel, Switzerland) · 2024Article
- Investigating the binding affinity, molecular dynamics, and ADMET properties of curcumin-IONPs as a mucoadhesive bioavailable oral treatment for iron deficiency anemia.Scientific reports · 2024Article
- Antimicrobial and Other Pharmacological Properties ofMolecules (Basel, Switzerland) · 2024Review
- Anatolian medicinal plants as potential antiviral agents: bridging traditional knowledge and modern science in the fight against COVID-19 and related viral infections.Turkish journal of biology = Turk biyoloji dergisi · 2024Review
- Sweet Basil (Plants (Basel, Switzerland) · 2023Review
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Aim: The SARS-CoV-2 virus is a disease that has mild to severe effects on patients, which can even lead to death. One of the enzymes that act as DNA replication is the main protease, which becomes the main target in the inhibition of the SARS-CoV-2 virus. In finding effective drugs against this virus, Purpose: The purpose of this study was to analyze the mechanism of inhibition of the three polyphenolic compounds in Patients and Methods: The method used is to predict the molecular docking inhibition mechanism using Autodock 4.0 tools and use pkcsm and protox online web server to analyze ADMET and Drug-likeness. Results: The binding affinity for apigenin-7-glucuronide was -8.77 Kcal/mol, dihydrokaempferol-3-glucoside was -8.96 Kcal/mol, and aesculetin was -5.79 Kcal/mol. Then, the inhibition constant values were 375.81 nM, 270.09 nM, and 57.11 µM, respectively. Apigenin-7-glucuronide and dihydrokaempferol-3-glucoside bind to the main protease enzymes on the active sites of CYS145 and HIS41, while aesculetin only binds to the active sites of CYS145. On ADMET analysis, these three compounds met the predicted pharmacokinetic parameters, although there are some specific parameters that must be considered especially for aesculetin compounds. Meanwhile, on drug-likeness analysis, apigenin-7-glucuronide and dihydrokaempferol-3-glucoside compounds have one violation and aesculetin have no violation. Conclusion: Based on the data obtained, Apigenin-7-glucuronide and dihydrokaempferol-3-glucoside are compounds that have more potential to have an antiviral effect on the main protease enzyme than aesculetin. Based on pharmacokinetic parameters and drug-likeness, three compounds can be used as lead compounds for further research.
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