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BioMed Research International
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2023
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Article
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Tab 1
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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 1
Drug-like properties of the best hit phytochemicals and control drugs.
Phytochemicals/ Drugs
MW (g/mol)
Rotatable bonds
H-bond acceptors
H-bond donors
Lipinski violation
Ghose violation
Veber violation
Egan violation
Muegge violation
CHEMBL503 (Lovastatin)
404.54
7
5
1
0
0
0
0
0
CHEMBL490355 (Sulfuretin)
270.24
1
5
3
0
0
0
0
0
CHEMBL4216332 (Grayanoside A)
476.47
10
10
5
0
0
0
0
0
Molnupiravir
329.31
6
8
4
0
1
1
1
0
Paxlovid
501.54
12
8
4
1
1
1
0
0