Coulombic and Lennard-Jones interactions as well as total interaction energy of the complexes studied by MD.
| Target | Complex | Energy (kJ mol−1) | ||
|---|---|---|---|---|
| Coulombic interaction | Lennard-Jones (L-J) energy | Total interaction energy | ||
| Human elastase | 1H1B-chrysosplenetin (10) | −31.12 ± 3.7 | −84.81 ± 10 | −115.93 ± 10 |
| 1H1B-control | −20.36 ± 3.8 | −99.14 ± 6.0 | −119.50 ± 7.1 | |
| SARS-CoV-2 main protease | 6LU7-chrysosplenetin (10) | −24.29 ± 6.9 | −81.58 ± 17 | −105.87 ± 18 |
| 6LU7-control | −173.04 ± 5.2 | −249.57 ± 2.8 | −422.61 ± 5.9 | |
| 6LU7-jaceidin (6) | −43.72 ± 2.0 | −113.80 ± 1.7 | −157.52 ± 2.6 | |