Table 4 Amino acids interaction (hydrophobic binding and polar H binding) with the specific receptors of ERα, PR, EGFR and mTOR.
Selected bio-molecules | Protein and PDB IDs | Docking score (Ref/selected bio-molecules) | Nature of interactions | Amino acids on active sites with |
|---|---|---|---|---|
XAN | EGFR (2J6M) | −19.2199/−14.0949 | Hydrophobic interaction | Thr854, Ala743, Phe723, Leu844, Val726. |
Polar H interactions | Thr854, Lys745, Hoh3038 | |||
ERα (3ERT) | −34.4354/−13.5556 | Hydrophobic interaction | Ala350, Leu 384, Leu391, Leu387, Leu346 | |
Polar H interactions | Leu346, Arg394, Hoh2 | |||
PR (4OAR) | −21.1074/−18.1096 | Hydrophobic interaction | Met 759, Leu763, Leu718, Phe778 | |
Polar H interactions | Leu718, Hoh 1129, Gln725, Arg766 | |||
mTOR (4DRH) | −46.0927/−12.4596 | Hydrophobic interaction | Lys121, His71, Tyr2038, Thr2098, Trp2101, Phe2039 | |
Polar H interactions | Lys121, Asp68 | |||
BER | EGFR (2J6M) | −19.2199/−12.6202 | Hydrophobic interaction | Val726, Ala743, Thr790, Leu844 |
Polar H interactions | Lys745, Hoh3038 | |||
ERα (3ERT) | −34.4354/−13.0723 | Hydrophobic interaction | Leu387, Leu391, Met388, Leu384, Leu346, Ala350 | |
Polar H interactions | Arg394, Hoh2 | |||
PR (4OAR) | −21.1074/−13.0489 | Hydrophobic interaction | Leu721, Leu718, Phe778, Met801, Met756, Leu763, Met759 | |
Polar H interactions | Hoh1129, Gln725, Arg766 | |||
mTOR (4DRH) | −46.0927/−15.8240 | Hydrophobic interaction | Phe130, Tyr57, Ile122, Asp68, Phe67, Lys121, Tyr113 | |
Polar H interactions | Tyr57, Tyr113 | |||
ANG | EGFR (2J6M) | −19.2199/−12.5955 | Hydrophobic interaction | Thr854, Asp855, Lys745, Leu844, Ala743, Val726 |
Polar H interactions | Lys745, Hoh3038 | |||
ERα (3ERT) | −34.4354/−12.0107 | Hydrophobic interaction | Leu384, Met388, Glu353, Leu387, Ala350, Leu391 | |
Polar H interactions | Arg394, Hoh2 | |||
PR (4OAR) | −21.1074/−11.6317 | Hydrophobic interaction | Met759, Phe778, Leu763, Leu763, Gln725, Leu721, Gly722, Leu718 | |
Polar H interactions | Arg766, Hoh1129 | |||
mTOR (4DRH) | −46.0927/−13.6447 | Hydrophobic interaction | Tyr113, Val86, Ile87, Phe130, Tyr57 | |
Polar H interactions | Ile87 | |||
PSO | EGFR (2J6M) | −19.2199/−13.5405 | Hydrophobic interaction | Thr790, Lys745, Leu844, Val726 |
Polar H interactions | Hoh3038, Lys745 | |||
ERα (3ERT) | −34.4354/−11.9384 | Hydrophobic interaction | Phe404, Leu391, Leu384, Leu346, Leu387, Ala350 | |
Polar H interactions | Arg394, Hoh2 | |||
PR (4OAR) | −21.1074/−14.2120 | Hydrophobic interaction | Leu763, Met759, Leu721, Met801, Met756, Phe778, Leu18 | |
Polar H interactions | Hoh1129, Gln725, Arg766 | |||
mTOR | −46.0927/−14.1905 | Hydrophobic interaction | Tyr113, Phe67, Phe130, Asp68, Tyr57 | |
Polar H interactions | Tyr113, Lys121 | |||
IMP | EGFR (2J6M) | −19.2199/−13.1183 | Hydrophobic interaction | Leu718, Val726, Lys745, Leu844, Thr790, Ala743 |
Polar H interactions | Hoh3038, Lys745 | |||
ERα (3ERT) | −34.4354/−11.9196 | Hydrophobic interaction | Al350, Met343, Leu525, Leu349, Leu387, Leu346, Met421, Ile424, Met388, Phe404, Leu391 | |
Polar H interactions | Hoh2, Arg394 | |||
PR (4OAR) | −21.1074/−12.4716 | Hydrophobic interaction | Leu887, Met801, Leu797, Met756, Phe778, Leu763, Leu718, Leu721, Gly722 | |
Polar H interactions | Hoh1129, Arg768, Gln725 | |||
mTOR (4DRH) | −46.0927/−16.6907 | Hydrophobic interaction | Phe20139, His71, Phe67, Phe67, Lys121, Ile122 | |
Polar H interactions | Val726, Ala 743, Thr 790, Leu844 |
