Table 4 Molecular docking affinities with ligands and human proteins
Protein | Compounds | Binding affinity ((kcal/mol) | Interaction bonds | |
|---|---|---|---|---|
H-bonds/Alkyl bonds/Covalent bonds | van der Waals | |||
EGFR | Citronellol | -4.9 | Cys287, Tyr292, Val312, Arg310 | Ala286, Gly288, Ser291, Glu293, Cys309, Thr339, Ser340, Ser342, Glu376, Thr378 |
Ethyl octanoate | -4.3 | Ala286, Tyr292, Cys309, Arg310, Val312, Ser340 | Cys287, Ser291, Glu293, Lys311, Thr339, Glu376 | |
Farnesol | -5.4 | Cys287, Tyr292, Glu293, Val312, Lys375 | Ala286, Thr339, Ser 340, Glu 376 | |
Geranyl acetate | -5.5 | Leu325, Val 350, Asp323, Ser324, | Glu320, Phe321, Ser326, Asn328, Thr330, Asn331, Ala351, Thr358, Thr360 | |
Methyl-eugenol | -5.2 | Asp323, Leu325, Val350 | Ser324, Ser326, Asn328, Thr330, Asn331, Ala351, Asp355, Thr358, Thr360 | |
ESR1 | Citronellol | -5.4 | Ala350, Glu353, Leu387, Leu391, Phe404, Ile424, Phe425, Leu428 | Leu346, Leu349, Leu384, Met388, Arg394 |
Ethyl octanoate | -5.0 | Leu346, Ala350, Trp383, Leu387, Leu391, Phe404, Leu525, Tyr537 | Met343, Leu349, Glu353, Met388, Arg394 | |
Farnesol | -5.7 | Leu320, Pro324, Glu353, Trp393, Phe445, Val446 | Glu323, Ile326, His356, Met357, Ile386, Leu387, Gly390, Arg394, Gly442, Lys449 | |
Geranyl acetate | -5.8 | Leu346, Ala350, Leu387, Leu391, Phe404 | Met343, Leu349, Glu353, Leu384, Met388, Arg394, Ile424, Phe425, Gly521, Leu525 | |
Methyl-eugenol | -5.6 | Leu346, Ala350, Leu387, Met388, Leu391, Phe404, Ile424 | Glu353, Leu384, Arg394, Leu428, Gly521 | |
IKBKB | Citronellol | -5.4 | Tyr107, Arg118, Ala121, Leu153, Leu160, His162 | Leu104, Asn113, Leu117, Thr124, Leu125, Glu378 |
Ethyl octanoate | -4.9 | Leu104, Tyr107, Asn113, Leu117, Ala121, Leu153, His162 | Gln110, Glu112, Arg118, Leu160, Glu378 | |
Farnesol | -5.7 | Leu104, Asn113, Leu117, Ala121, Leu153, His162 | Gly101, Gln110, Glu112, Asn113, Leu160, Glu378 | |
Geranyl acetate | -5.5 | Leu104, Tyr107, Leu117, Arg118, Ala121, Leu153, His162 | Asn113, Leu160, Glu378, Gly379 | |
Methyl-eugenol | -5.8 | Leu104, Tyr107, Arg118, Ala121, Thr124, Leu153, Leu160, His162 | Asn113, Leu117, Glu378 | |
PRKCA | Citronellol | -4.9 | Leu345, Val353, Ala366, Lys368, Met417, Tyr419 | Glu387, Leu391, Thr401, Glu418, Val420, Met470, Ala480, Asp481 |
Ethyl octanoate | -4.8 | Tyr427, His428, Val432, Phe614, Lys617 | Gln431, Phe435, Gln439, Pro616 | |
Farnesol | -4.6 | His428, Gln431, Val432, Phe614, Lys617 | Tyr427, Gln431, Phe435, Gln439, Pro616 | |
Geranyl acetate | -5.4 | Phe350, Val353, Ala366, Met417, Ala480, Asp481 | Lys368, Glu387, Leu391, Thr401, Met470, Phe482 | |
Methyl-eugenol | -5.3 | Leu345, Val353, Ala366, Lys368, Met417, Tyr419, Val420, Ala480 | Thr401, Glu418, Met470, Asp481 | |
VEGFA | Citronellol | -3.3 | Phe36 | Pro40, Ile43 |
Ethyl octanoate | -2.8 | Tyr25 | Tyr21, Gln22, Cys26, His27 | |
Farnesol | -4.1 | Phe36, Ile46 | Gln37, Pro40, Ile43, Tyr45 | |
Geranyl acetate | -4.0 | Tyr21, Tyr25, His27 | Gln22, Arg23 | |
Methyl-eugenol | -3.6 | Val69, Pro70, Arg105 | Glu67, Thr71 | |