Table 4 Molecular Docking score, hydrogen binding, hydrophobic and electrostatic interactions with distances in Angstrom for investigated ligands with 3UVQ, 1OG5, 6KZV.
Sr. No. | Ligands | Binding Affinity, ΔG (kcal/mol) | H.B.I, Residue (Distance Å) | Hydrophobic Interaction, Residue (Distance Å) |
|---|---|---|---|---|
3UVQ | ||||
1 | β-Caryophyllene | -7.3 | - | VAL38 (5.3), ALA51 (5.4) ALA157 (4.9), LEU167 (5.4) |
2 | β-Myrcene | -5.0 | - | VAL38 (5.0), ALA51 (4.7) LYS53 (3.9), LEU75 (5.1) ILE84 (5.2), ALA157 (3.7) LEU167 (4.3), MET109 (5.3) |
3 | α-Cadinol | -6.7 | SER154 (2.5) | VAL38 (4.8), ALA51 (3.8) ILE84 (5.2), ALA157 (5.1) LEU167 (4.8) |
4 | Germacrene D | -6.8 | - | VAL38 (5.0), ALA51 (3.9) LYS53 (4.0), ALA157 (5.1) |
5 | Limonene | -5.6 | - | VAL38 (4.6), ALA51 (5.0) LYS53 (4.1), LEU75 (4.7) ILE84 (5.4), LEU104 (4.5) |
8 | 4-Terpineol | -5.9 | HIS107 (2.7) MET109 (2.1) | VAL30 (5.0), ALA51 (4.7) LEU108 (5.2), ALA157 (5.3) |
C.L | Dibenzosuberone derivative | -10.7 | GLU71 (2.2) MET109 (2.2) GLY110 (2.4) ASP168 (2.5) | VAL30 (4.2), VAL38 (4.5) ALA51 (4.9), LYS53 (4.0) LEU74 (5.4), LEU75 (4.4) ILE84 (5.2) |
1OG5 | ||||
1 | β-Caryophyllene | -7.2 | - | ALA103 (3.7) |
2 | β-Myrcene | -5.2 | - | LEU66 (4.6), ARG97 (4.9) PHE100 (4.2), VAL113 (4.6) PHE114 (3.7), ALA103 (4.4) PRO367 (4.4), PHE476 (4.6) |
3 | α-Cadinol | -6.8 | - | ALA103 (4.5), PHE114 (4.4) LEU208 (5.2), LEU366 (5.2) PRO367 (5.3) |
4 | Germacrene D | -7.4 | - | ARG97 (5.1), ILE99 (3.8) ALA103 (4.5), PHE114 (3.8) PRO367 (5.2) |
5 | Limonene | -5.9 | - | ARG97 (5.1), PHE100 (5.2) ALA103 (4.2), VAL113 (5.1) PHE114 (3.8), LEU366 (5.2) PRO367 (4.2) |
6 | α-Pinene | -5.6 | - | LEU102 (5.1), ALA103 (4.0) ALA106 (3.7), PHE114 (4.7) LEU208 (5.3), LEU233 (4.4) VAL237 (5.4) |
7 | β-Pinene | -5.6 | - | PHE114 (4.7), ALA106 (4.7) LEU208 (5.3), LEU233 (4.4) VAL237 (5.3) |
8 | 4-Terpineol | -5.6 | - | PHE100 (4.3), ALA103 (4.3) PRO367 (4.0), PHE476 (4.9) |
C.L | S-Warfarin | -8.0 | ASN204 (1.9) | ALA106 (4.6), LEU208 (5.3) LEU233 (4.6) |
6KZV | ||||
1 | β-Caryophyllene | -6.3 | - | ILE78 (4.7) |
2 | β-Myrcene | -5.4 | - | VAL43 (4.3), ALA47 (4.7) VAL71 (4.5), ILE78 (4.5) VAL120 (4.1), VAL167 (4.2) |
3 | α-Cadinol | -6.6 | - | ILE78 (4.7) |
4 | Germacrene D | -7.6 | - | ILE78 (4.1) |
5 | Limonene | -5.8 | - | VAL43 (4.9), ILE78 (4.9) MET95 (5.4), VAL120 (3.6) VAL167 (4.2) |
8 | 4-Terpineol | -5.7 | - | ILE78 (4.2), VAL120 (3.7) VAL167 (4.8) |
C.L | 2-Oxo-1,2-dihydroquinoline derivative | -7.9 | PRO79 (3.0) | ILE78 (4.8), VAL120 (5.0) VAL167 (5.2) |
