Table 8 α-Terpinen-7-al exhibits a stronger binding affinity (−5.4 kcal/mol) compared to its γ isomer (−5.3 kcal/mol).

From: Integrated experimental and computational evaluation of Anagallis foemina derived terpenoids against carbapenem resistant Acinetobacter baumannii

Compound

Docking score (kcal/mol)

Key hydrogen bond residue

Key hydrophobic interaction residues

α-Terpinen-7-al

−5.4

Ser-81, Lys218

Tyr-112, Val-130

γ-Terpinen-7-al

−5.3

Ser-81, Lys218

Tyr-112, Val-130

  1. Both compounds share a crucial binding mode, forming a key hydrogen bond with the catalytic residue Ser-81. The binding is further stabilized by hydrophobic interactions with residues Tyr-112 and Val-130.
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