Journals
Publish with us
Publishing partnerships
About us
Blog
Cellular Microbiology
Journal overview
For authors
For reviewers
For editors
Table of Contents
Special Issues
Cellular Microbiology
/
2024
/
Article
/
Tab 5
/
Research Article
Molecular Docking, Dynamics Simulations, ADMET, and DFT Calculations: Combined
In Silico
Approach to Screen Natural Inhibitors of 3CL and PL Proteases of SARS-CoV-2
Table 5
Statistics of molecular descriptors of ligands using DFT.
Compound
Total energy (
)
(in eV)
Molecular dipole moment (Debye)
(eV)
(eV)
(eV)
Absolute hardness (
)
Global softness (
)
Electronegativity (
)
Chemical potential (
)
Electrophilicity index (
)
Glycyrrhizin
-77321.04
8.97
-6.25
-1.28
4.97
2.48
0.20
-3.76
3.76
2.85
Rutin
-2237.71
7.53
5.05
3.83
-1.22
-0.61
-0.82
4.44
-4.44
-16.19
Naringin
-2101.18
8.0019
-5.97
-1.30
4.67
2.33
0.12
-2.33
2.33
1.16
Violaxanthin
-1858.70
0.4315
-4.87
-1.69
3.18
1.59
0.31
-1.59
1.59
0.79