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BioMed Research International
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2023
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Article
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Tab 2
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Research Article
In Silico Identification and Analysis of Potentially Bioactive Antiviral Phytochemicals against SARS-CoV-2: A Molecular Docking and Dynamics Simulation Approach
Table 2
ADMET properties of the best hit phytochemicals and control drugs.
Phytochemicals/ Drugs
Human intestinal absorption (% absorbed)
Caco-2 permeability (log Papp in 10-6 cm/s)
BBB permeability (log BB)
CYP2D6 substrate
CYP1A2 inhibitor
AMES toxicity
hERG I inhibitor
hERG II inhibitor
Hepatotoxicity
CHEMBL503 (Lovastatin)
94.656
0.924
-0.366
Yes
No
No
No
No
No
CHEMBL490355 (Sulfuretin)
98.77
1.795
-0.618
Yes
No
No
No
No
No
CHEMBL4216332 (Grayanoside A)
49.67
48.681
-1.266
No
No
No
No
No
No
Molnupiravir
53.464
0.531
-1.057
No
No
No
No
No
Yes
Paxlovid
61.975
0.081
-0.907
No
No
Yes
No
No
Yes