Table 5 Docking score and interaction analysis of major components in C. bergemia
From: Potential role of Citrus bergamia flower essential oil against oral pathogens
Ligand | Binding free energy ΔG (kJ mol‒1) | Pose rank | No of H bonds | H Bond Interaction Residues | Other interaction residues |
|---|---|---|---|---|---|
3QP5 | |||||
 l-limonene | -5.5 | 1 | 0 | 0 | Tyr80, Leu100, Asp97, Trp111, Ala130, Phe126, Phe115, Trp84, Met135, Ser155,Leu57 |
 1–6 octa-diene-3-ol, 3,7-dimethyl | -5.2 | 1 | 1 | Asp97 | Tyr80, Tyr88, Trp84, Trp111, Ile99, Phe115, Met135 |
 p-menth-1-en-8-ol | -5.0 | 7 | 3 | Gly138, Trp111, Glu112 | Ile139, Gly162, Met110, Ser137 |
5OE3 | |||||
 l-limonene | -5.5 | 1 | 0 | 0 | Ile204, Phe209, Gly279, Val254, Ile257,Pro205 |
 1–6 octa-diene-3-ol, 3,7-dimethyl | -5.2 | 1 | 1 | Ser63 | Tyr25, Ala125, Asp132, Arg128, Glu107, Ala108, Asn61, |
 p-menth-1-en-8-ol | -6.1 | 1 | 1 | Ser63 | Phe134, Asp132, Asn61, Ala124, Glu107, Try25, Asp231, Ala108, Arg128, Leu60 |
4B2O | |||||
 l-limonene | -5.2 | 1 | 0 | 0 | Arg88, Glu75, Pro91, Leu92, Asp10, Trp9, Phe78, Thr77, Phe87, Ile76, |
 1–6 octa-diene-3-ol, 3,7-dimethyl | -4.5 | 1 | 2 | Thr77, Glu75 | Pro91, Ile76, Asp10, Arg88, Phe78, Trp9, |
 p-menth-1-en-8-ol | -5.7 | 2 | 2 | Thr77, Glu75 | Leu92, Pro91, Trp9, Phe78, Ile76 |
3Q3D | |||||
 l-limonene | -6.1 | 1 | 0 | 0 | Tyr268, Val270,Phe224, Tyr229,Ile255 |
 1–6 octa-diene-3-ol, 3,7-dimethyl | -5.2 | 1 | 2 | Glu253,Tyr187 | Tyr229, Ile255, Tyr268, Phe224,Pro144, |
 p-menth-1-en-8-ol | -6.0 | 1 | 1 | Tyr187 | Tyr152, Ile255, Phe224, Glu253, Pro144, Val147, Ala172, |