Table 2.
Binding properties of quercetin and bicalutamide to hub genes
| Target details | Parameters | Bicalutamide | Quercetin |
|---|---|---|---|
| 1NKP | Cavity | 1698 | 1098 |
| Transcription | Vina score | - 8.8 | - 9.5 |
| Chain a, d and g | Bond pattern | Hydro (9), w (7), h (15), ionic (2), pi pi (9) | Ionic (12), w (5), cation pi (1), h (15), pi pi (5), hydrop (8) |
| 1.80 Å resolution | Contact residues | MET499 LYS502 ARG503 THR505 HIS506 LEU5097603 | GLU910 ARG913 ARG914 ASN915 GLU916 LEU917 LYS918 PHE921 LYS939ARG215 ILE218 LYS219 PHE222 ARG23976032983 |
| 2YL2 | Cavity | 712 | 2983 |
| Ligase | Vina score | - 9.5 | - 9 |
| Chain a and b | Bond pattern | Hydro (16), w (3), ionic (1), h (1), pi pi (1) | Ionic (3), h (11), w (4), hydro (3), cation pi (1) |
| 2.30 Å resolution | Contact residues | ALA407 ILE408 SER409 PHE411 PRO429 ALA430 THR431 ALA433 PRO435 PHE438 GLU439 GLU442 GLN443 VAL446 TYR517 PHE529 GLU530 SER532 ALA533 HIS534 PRO536 PRO538 | LYS280 LYS348 GLY352 GLY353 GLY354 GLY355 ILE358 HIS394 GLN418 HIS421 GLN422 LYS423 GLU461 GLU474 ASN476 ARG478 VAL481 GLU482 ARG546 THR647 |
| 3HP3 | Cavity | 3498 | 3498 |
| Cytokine | Vina score | - 8.3 | - 7.9 |
| Chain a,b,c,d,e | Bond pattern | Hydro (12), w (3), h (3), ionic (1) | W (3), hydro (4), h (4), ionic (1) |
| 2.20Å resolution | Contact residues | LYS27 ILE28 LEU29 ASN30 THR31LYS27 ASN30 THR31 PRO32LYS56 GLN59 GLU60 GLU63 ASN67LYS56 GLN59 GLU60 GLU63 | LYS27 ILE28 ASN30 THR31LYS27 ILE28 LEU29 ASN30 THR31LYS56 TRP57 GLN59 GLU60 GLU63LYS56 GLN59 GLU60 GLU63 |
| 3ODU | Cavity | 3218 | 3218 |
| Signalling protein, hydrolase | Vina score | - 10.5 | - 8.3 |
| Chain a, b | Bond pattern | Hydro (15), h (6), w (3), ionic (2), pi pi (1) | Ionic (1), pi pi (1), w (2), h (3), hydro (9) |
| 2.50 Å resolution | Contact residues | GLU32 ASN33 ASN37 LYS38 LEU41 TYR45 PHE93 TRP94 ASP97 ALA98 TRP102 CYS109 VAL112 HIS113 TYR116 ARG183 CYS186 HIS281 SER285 GLU288 | LEU41 TYR45 PHE93 TRP94 ASP97 ALA98 TRP102 VAL112 HIS113 TYR116 ASP171 ARG188 SER285 GLU288 |
| 4ZT1 | Cavity | 2925 | 129 |
| Cell adhesion | Vina score | - 7.8 | - 7.4 |
| Chain a, b | Bond pattern | Hydro (12), h (6), w (2) | Ionic (3), h (14), hydro (7), w (7) |
| 1.92 Å resolution | Contact residues | PRO5 PRO6 ILE7 SER8 CYS9 ASN20 LEU21VAL22TRP59PRO5 PRO6 ILE7 SER8 LEU21 VAL22 THR97 | SER8 ARG68 THR97 VAL98 THR99 ASP100 ASP137ASN140THR141ILE7 SER8 CYS9 PRO10 GLU13 LYS19 ASN20 LEU21 GLN101 |
| 4ZYO | Cavity | 3063 | 3063 |
| Oxidoreductase | Vina score | - 10.6 | - 10 |
| Chain a | Bond pattern | Hydro (10), h (6), pi pi (2), w (1) | Hydro (10), h (10), w (1), pi pi (4) |
| 3.25 Å resolution | Contact residues | ARG74 ASN75 LEU78 MET79 PHE146 GLN147 ASN148 GLU152 TRP153 ASP156 HIS157 PRO170 HIS171 TRP184 LEU185 TYR254 LEU258 THR261 TRP262 ASN265 | MET79 PHE146 GLN147 ASN148 TRP153 ASP156 HIS157 HIS160 PRO170 HIS171 TRP184 LEU185 TYR254 LEU258 THR261 TRP262 ASN265 |
| 5JTH | Cavity | 110 | 508 |
| Transcription | Vina score | - 7.2 | - 7.3 |
| Chain a | Bond pattern | Pi pi (5), w (1), hydro (6), h (5) | H (7), hydro (4), w (2) |
| 1.84 Å resolution | Contact residues | THR39 THR40 TYR43 ALA72 ARG75 ASN76 TYR78 ASP212 GLN214 TRP215 HIS218 | ASP2 GLN8 GLU11 PHE12 MET72 ALA73 ARG74 MET76 THR79 SER81 THR146 ALA147 LYS148GLN5 ASN9 ARG12 ARG16 |
| 5J0A | Cavity | 710 | 710 |
| PDZ-binding kinase | Vina score | - 8.2 | - 7.5 |
| Chain a | Bond pattern | Pi pi (1), h (2), w (3), hydro (6) | H (7), hydro (3), w (3) |
| 2.74 Å resolution | Contact residues | HIS247 ALA270 ALA273 ALA274 THR277 ARG278 PRO280 GLU303LEU21 CYS22 THR24 THR26 ASN45 VAL46 TYR47 | HIS247 ILE248 ASN249 ALA273 ALA274 THR277 ARG278 PRO279 PRO280 GLU303VAL20 LEU21 CYS22 TYR47 MET49 |
| 5Z07 | Cavity | 110 | 103 |
| Cell cycle | Vina score | - 7 | - 6.8 |
| Chain a | Bond pattern | Hydro (7), h (5), w (1), pi pi (4) | Hydro (6), h (10), w (3), cation pi (1) |
| 2.30 Å resolution | Contact residues | THR39 THR40 TYR43 ALA72 ARG75 ASN76 TYR78 ASP212 GLN214 TRP215 HIS218 | LEU58 LEU59 THR60 LEU61 ARG62 ASN63 HIS64 LEU65 ASP66 GLN67 LEU70 GLY98 GLN99 LEU100 LYS101 PRO102 THR103 LEU106 |
| 6GUE | Cavity | 980 | 525 |
| Cellcycle (CDK2/Cyclin A) | Vina score | - 10 | - 9.1 |
| Chain a | Bond pattern | Pi pi (1), ionic (2), hydro (21), w (3), h (3) | Pi pi (1), ionic (2), hydro (15), h (10), w (3) |
| 1.99 Å resolution | Contact residues | ILE10 GLY11 GLU12 TYR15 VAL18 ALA31 LYS33 GLU51 VAL64 PHE80 GLU81 PHE82 LEU83 HIS84 GLN85 ASP86 LYS89 GLN131 ASN132 LEU134 ALA144 ASP145 | ILE10 GLU12 GLY13 THR14 VAL18 ALA31 LYS33 GLU51 VAL64 PHE80 GLU81 PHE82 LEU83 HIS84 GLN85 ASP86 LYS89 GLN131 ASN132 LEU134 ALA144 ASP145 PHE146 |
| 6YIP | Cavity | 86 | 86 |
| CellcycleKinesin-like protein KIF20A | Vina score | - 6.6 | - 6.2 |
| Chain a, b | Bond pattern | Hydro (14), cation pi (1), ionic (1) | H (5), hydro (9), ionic (1) |
| 1.43 Å resolution | Contact residues | LEU618 MET621 TYR622 LYS625GLU619 GLU620 TYR622 GLU623 GLU624 LEU626 ASN627 | LEU618 MET621 TYR622 GLU624 LYS625LEU618 GLU619 GLU620 MET621 TYR622 GLU623 LEU626 |
| 7Q86 | Cavity | 46647 | 12409 |
| Oxidoreductase | Vina score | - 10.8 | - 0.8 |
| Chain a, b | Bond pattern | Ionic (2), w (6), h (6), hydro (18), pi pi (3) | W (4), h (11), hydro (4), ionic (1) |
| 2.09 Å resolution | Contact residues | THR139 GLU140 HIS143 GLY144 THR145 TRP175 TRP176 TYR232 ASN237 PRO416 THR419 PHE420 GLU421 GLU423 TYR303 ARG307 GLN309 ILE321 GLN327 LYS330 ALA395 CYS396 GLY397 GLY398 HIS399 TYR401 | TYR303 ARG307 GLN309 ILE321 PHE324 THR326 GLN327 LYS330 MET394 ALA395 CYS396 GLY397 GLY398 HIS399THR139 GLU140 MET141 GLY144 THR145 TRP176 THR419 GLU423 |