LAPSE:2021.0469
Published Article
LAPSE:2021.0469
Scutellaria baicalensis Flavones as Potent Drugs against Acute Respiratory Injury during SARS-CoV-2 Infection: Structural Biology Approaches
Ana-Maria Udrea, Maria Mernea, Cătălin Buiu, Speranța Avram
May 27, 2021
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection can result in severe damage to the respiratory system. With no specific treatment to date, it is crucial to identify potent inhibitors of SARS-CoV-2 Chymotrypsin-like protease (3CLpro) that could also modulate the enzymes involved in the respiratory damage that accompanies SARS-CoV-2 infection. Here, flavones isolated from Scutellaria baicalensis (baicalein, baicalin, wogonin, norwogonin, and oroxylin A) were studied as possible compounds in the treatment of SARS-CoV-2 and SARS-CoV-2-induced acute lung injuries. We used structural bioinformatics and cheminformatics to (i) identify the critical molecular features of flavones for their binding activity at human and SARS-CoV-2 enzymes; (ii) predict their drug-likeness and lead-likeness features; (iii) calculate their pharmacokinetic profile, with an emphasis on toxicology; (iv) predict their pharmacodynamic profiles, with the identification of their human body targets involved in the respiratory system injuries; and (v) dock the ligands to SARS-CoV-2 3CLpro. All flavones presented appropriate drug-like and kinetics features, except for baicalin. Flavones could bind to SARS-CoV-2 3CLpro at a similar site, but interact slightly differently with the protease. Flavones’ pharmacodynamic profiles predict that (i) wogonin strongly binds at the cyclooxygenase2 and nitric oxide synthase; (ii) baicalein and norwogonin could modulate lysine-specific demethylase 4D-like and arachidonate 15-lipoxygenase; and (iii) baicalein, wogonin, norwogonin, and oroxylin A bind to SARS-CoV-2 3CLpro. Our results propose these flavones as possible potent drugs against respiratory damage that occurs during SARS-CoV-2 infections, with a strong recommendation for baicalein.
Keywords
antiviral, bioinformatics, flavonoids, infections, pharmacodynamic, pharmacokinetics, SARS-CoV-2, Scutellaria baicalensis
Subject
Suggested Citation
Udrea AM, Mernea M, Buiu C, Avram S. Scutellaria baicalensis Flavones as Potent Drugs against Acute Respiratory Injury during SARS-CoV-2 Infection: Structural Biology Approaches. (2021). LAPSE:2021.0469
Author Affiliations
Udrea AM: Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University of Bucharest, 91−95 Splaiul Independenţei, 050095 Bucharest, Romania; Laser Department, National Institute for Laser, Plasma and Radiation Physics, Atomistilor Stre [ORCID]
Mernea M: Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University of Bucharest, 91−95 Splaiul Independenţei, 050095 Bucharest, Romania
Buiu C: Department of Automatic Control and Systems Engineering, Politehnica University of Bucharest, 313 Splaiul Independenţei, 060042 Bucharest, Romania
Avram S: Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University of Bucharest, 91−95 Splaiul Independenţei, 050095 Bucharest, Romania
Journal Name
Processes
Volume
8
Issue
11
Article Number
E1468
Year
2020
Publication Date
2020-11-16
Published Version
ISSN
2227-9717
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Original Submission
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PII: pr8111468, Publication Type: Journal Article
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LAPSE:2021.0469
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doi:10.3390/pr8111468
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May 27, 2021
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May 27, 2021
 
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Calvin Tsay
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