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. 2022 Aug 31;12(9):821. doi: 10.3390/metabo12090821

Table 4.

Binding energies (kcal/mol) of GC-MS compounds docked with target macromolecules.

Target Macromolecule and Binding Energy (kcal/mol)
Compounds EGFR 5GTY NF-kB 4OT9 PROGESTERONE 1A28
lig_1 −6.8 −4.8 −6.7
lig_2 −5.6 −3.8 −4.3
lig_3 −5.6 −4.9 −5.9
lig_5 −5.4 −3.9 −3.3
lig_6 −6.8 −4.9 −6.6
lig_7 −4.4 −3.1 −3.4
lig_8 −6 −4.5 −5.8
lig_9 −5.1 −3.1 −3.3
lig_10 −7.6 −5.9 −6.5
lig_11 −5.1 −3.3 −3.4
lig_12 −5.5 −3.5 −4.1
lig_13 −4.9 −3.1 −3
lig_14 −5.4 −3.4 −4.4
lig_15 −13.2 −10.4 −11
lig_17 −6.9 −5.2 −6.1
lig_18 −5.5 −3.8 −4.1
lig_20 −4.9 −2.2 −3.4
lig_21 −6.2 −4.6 −2.9
lig_22 −7.4 −6.3 −5.4
lig_27 −9.7 −6.1 −6.7
lig_28 −9.4 −5.8 −8.7
lig_29 −7.9 −6.6 −6.3
lig_30 −8.6 −6.4 −6.3
lig_31 −8.2 −5.2 −6.2
lig_32 −8.5 −4.9 −5.1