Table 3 Summary of the free binding energy (∆G), hydrogen bonding interactions, aromatic stacking, and hydrophobic interactions of the selected metabolites and orlistat with the crystallized structure of the A. baumannii lipase receptor
Compound | ∆G / (kcal / mol) | Hydrogen bonding interactions | Aromatic stacking interactions | Hydrophobic interactions |
|---|---|---|---|---|
Brassicoside (ID 51) | -70.25 | Ala126, Trp220, Trp222 Ser257, Ser258, and Arg260 | Phe111, Trp114, and Trp220 | Leu110, Leu129, and Leu167 |
Glucotropaeolin (ID 5) | -60.85 | Glu113, Lys125, Ser127, Ser218, and Arg260 | Phe111, Trp114, Trp220, and Trp222 | Ala79, Leu129, and Leu167 |
Caffeic acid (ID 24) | -50.97 | Ser257 | Phe111, Trp114, Trp220, and Trp222 | Ala79, Leu110, Leu129, and Leu167 |
Cinnamic acid (ID 21) | -40.99 | Ala126 | Phe111, Trp114, Trp220, and Trp222 | Ala79, Leu110, and Leu167 |
Sulforaphane (ID 18) | -40.20 | Arg260 | Phe111, Trp114, Trp220, and Trp222 | Leu110 |
Erucin (ID 17) | -30.20 | No | Phe111, Trp114, Trp220, and Trp222 | Leu110 |
Orlistat | -50.13 | Ala126, Ser257, and Arg260 | Â | Ala79, Leu110, Phe111, Trp114, Leu129, Trp166, Leu167, Trp220, and Trp222 |