Table 3 Binding free energies (∆G = Kcal/mol) and individual energy terms from MMGBSA analysis for target protein-terpenoids complexes
From: SARS-CoV-2 host cell entry: an in silico investigation of potential inhibitory roles of terpenoids
system | ∆Evdw | ∆Eele | ∆GGB | ∆GSA | T∆S | ∆Gtotal |
|---|---|---|---|---|---|---|
S Protein_3-Benzoylhosloppone | − 49.66 ± 5.79 | − 2.94 ± 3.6 | 16.9 ± 4.15 | − 4.82 ± 0.85 | − 15.43 ± 1.21 | − 24.52 ± 5.06 |
Ace2_ 24-methylene cycloartenol | − 40.37 ± 5.60 | − 5.03 ± 6.90 | 26.39 ± 7.20 | − 4.37 ± 0.80 | − 8.23 ± 1.11 | − 15.39 ± 4.05 |
TMPRSS2_camostat | − 44.02 ± 5.41 | − 224.83 ± 13.24 | 208.65 ± 11.05 | − 5.28 ± 0.58 | − 12.23 ± 2.02 | − 53.70 ± 5.01 |
TMPRSS2_T3 | − 42.53 ± 4.31 | − 8.74 ± 8.62 | 28.45 ± 7.30 | − 4.18 ± 0.43 | − 11.21 ± 1.15 | − 16.00 ± 4.08 |