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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
  1. T3 = 11-Hydroxy-2-(3,4-dihydroxybenzoyloxy) abieta-5,7,9(11),13-tetraene-12-on