Table 7.
Molecular interactions of selected phytocompounds with target macromolecules.
| Compound’s name | TNF-α | TGF-β R1 | Bcl-2 | iNOS | ||||
|---|---|---|---|---|---|---|---|---|
| Interacting residues | Bond length | Interacting residues | Bond length | Interacting residues | Bond length | Interacting residues | Bond length | |
| 2-Methyl-6-(4-methylphenyl)hept-2-en-4-one |
TyrB151 TyrB59 TyrA119 TyrB119 |
2.48 3.62 3.58 3.77 |
LysA232 IleA211 ValA219 AlaA230 LysA232 TyrA249 LeuA260 PheA262 LeuA278 TyrA282 LeuA340 |
2.69 3.70 3.69 3.57 3.56 3.59 3.20 3.81 3.59 3.74 3.54 |
PheA101 TyrA105 MetA112 LeuA134 ArgA143 PheA150 ValA153 |
3.68 3.79 3.73 3.72 3.96 3.66 3.63 |
TryA194 GlnA205 LeuA209 PheA369 TryA372 |
3.78 3.81 3.46 3.36 3.56 |
| Phenol,2-methyl-5-(1,2,2-trimeth ylcyclopentyl) |
GlyA121 LeuB57 TyrB59 TyrA119 TyrB119 |
2.91 3.46 3.80 3.67 3.70 |
TyrA249 LysA213 LysA232 LeuA260 LeuA340 AspA351 |
1.99 3.43 3.62 3.85 3.65 3.77 |
PheA101 TyrA105 AlaA146 GluA149 |
3.87 3.95 3.62 3.82 |
AsnA370 TrpA194 ProA350 PheA369 |
2.71 3.42 3.71 3.36 |
| Deoxyshikonin |
LeuA120 TyrA59 TyrB59 TyrB151 |
3.20 3.59 3.80 3.88 |
SerA280 HisA283 AspA281 IleA211 AlaA230 LysA232 LeuA260 Leu278 TyrA282 lEUA340 |
2.70 2.44 2.40 3.43 3.74 3.63 3.73 3.79 3.79 3.41 |
PheA109 MetA112 GluA133 LeuA134 PheA150 ValA153 |
3.40 3.75 3.71 3.60 3.66 3.56 |
GluA377 TryA194 IleA201 LeuA209 PheA269 MetA374 TyrA489 |
2.97 3.81 3.89 3.61 3.72 3.60 3.65 |
| 2-(3,7-Dimethyl-octa-2,6-dienyl)-1,4-dimethoxy-benzene |
TyrA59 TyrB59 TyrA119 TyrA151 |
3.54 3.81 3.55 3.78 |
IleA211 ValA219 LysA232 TyrA249 LeuA260 PheA262 LeuA278 LeuA340 |
3.97 3.74 3.35 3.60 3.71 3.33 3.63 3.71 |
PheA101 TyrA105 AspA108 LeuA134 AlaA146 PheA150 |
3.62 3.82 3.53 4.00 3.79 3.45 |
TryA194 AlaA197 ArgA199 PheA369 PheA488 TyrA489 |
3.75 3.73 3.53 3.48 3.73 3.67 |
| Ethyl cholate |
TyrA59 TyrB151 LeuA57 LeuB57 TyrA59 TyrB59 IleB155 |
2.09 2.43 3.72 3.88 3.68 3.47 3.76 |
IleA211 LysA213 ValA219 AlaA230 LysA232 LeuA260 LysA337 LeuA340 |
2.85 3.49 3.94 3.14 3.63 3.15 3.96 2.43 |
GluA176 TyrA177 PheA127 ValA131 TyrA177 |
2.70 2.88 3.63 3.78 3.50 |
ArgA199 CysA200 LeuA125 ArgA199 ValA352 PheA369 TyrA489 TyrA491 |
2.17 2.29 3.90 3.94 3.28 3.88 3.52 3.71 |
Highlighted residues: residues involved in hydrogen bond formation.
Other residues: residues involved in hydrophobic bond formation.