Table 3.
Other genes involved in binding with bicalutamide and quercetin
| Target details | Parameters | Bicalutamide | Quercetin |
|---|---|---|---|
| 1KKQ | Cavity | 7148 | 7897 |
| Peroxisome proliferator activated receptor | Vina score | - 9.1 | - 8.5 |
| chain a, b, c, d | Bond pattern | Hydro (18), h (2), w (1), ionic (1), pi pi (1) | Hydro (16), h (3), w (1), pi pi (1) |
| 3.00 Å resolution | Contact residues | PHE239 ILE241 LEU247 MET249 ALA250 GLU251 THR253 LEU254 ARG271 ILE272 CYS275 CYS276 THR279 VAL332 ALA333 ASN336 GLY337 PHE338 ILE339 | ALA268 GLU269 VAL270 ILE272 PHE273 CYS276 GLN277 LEU344 LEU347 PHE351 ILE354 MET355 HIS440 VAL444 ILE447 LYS448 LEU456 |
| 2LBD | Cavity | 625 | 625 |
| Nuclear receptor | Vina score | - 7.6 | - 9 |
| Chain a | Bond pattern | Hydro (22), w (2), h (4) | Hydro (14), w (4), h (9), cation pi (1) |
| 2.06 Å resolution | Contact residues | TRP227 PHE230 LEU233 ALA234 THR235 CYS237 ILE238 LEU268 LEU271 MET272 ARG274 ILE275 PHE288 GLY303 PHE304 LEU307 GLY393 ALA394 ARG396 ALA397 LEU400 MET408 ILE412 MET415 LEU416 | PHE201 TRP227 PHE230 SER231 LEU233 ALA234 CYS237 LEU268 ILE270 LEU271 MET272 ARG274 ILE275 ARG278 THR287 PHE288 SER289 PHE304 GLY393 ALA394 MET408 ILE412 MET415 LEU416 |
| 1K7L | Cavity | 2646 | 2646 |
| Transcription | Vina score | - 9.2 | - 9.1 |
| Chain a and g | Bond pattern | Hydro (11), h (7) | Hydro (7), w (7), h (10) |
| 2.50 Å resolution | Contact residues | PHE218 ASN219 MET220 CYS275 CYS278 THR279 GLU282 THR283 GLU286 ILE317 MET320 LEU321 VAL324 LEU331 VAL332 ALA333 TYR334 GLY335 | TYR214 PHE218 MET220 ASN221 LYS222 THR279 GLU282 THR283 GLU286 MET320 LEU321 SER323 VAL324 LEU331 VAL332 ALA333 TYR334 GLY335 ASP372 ILE375 |
| 4IQR | Cavity | 2593 | 1385 |
| Transcription/DNA | Vina score | - 8.9 | - 8.2 |
| Chain a | Bond pattern | Hydro (19), w (1), h (2) | Ionic (4), w (10), h (11), hydro (9) |
| 2.90 Å resolution | Contact residues | ILE175 ASP177 VAL178 CYS179 SER181 MET182 GLN185 LEU219 LEU220 GLY222 ALA223 ARG226 LEU234 LEU236 GLY237 VAL242 LEU249 MET252 SER253 VAL255 SER256 ILE259 MET342 GLN345 ILE346 ILE349 ILE357 | HIS214 GLU217 ILE283 ILE284 ASP287 ASP289 ALA290 LYS291 ARG303 LEU332 GLN336ARG258 GLU262 LEU329 LEU330 LEU331 PRO333 THR334 SER337 GLN341 |
| 3GWS | Cavity | 502 | 502 |
| Thyroid hormone receptor beta | Vina score | - 9.4 | - 8.6 |
| Chain a | Bond pattern | W (5), hydro (19), h (4) | Hydro (11), w (6), h (7) |
| 2.20 Å resolution | Contact residues | ASN233 PHE269 PHE272 THR273 ILE275 ILE276 ALA279 ARG282 MET310 MET313 SER314 ARG316 ALA317 ARG320 THR329 LEU330 ASN331 GLY332 LEU341 GLY344 GLY345 LEU346 HIS435 MET442 PHE455 | PHE269 PHE272 THR273 ILE275 ILE276 ALA279 MET310 MET313 SER314 LEU315 ALA317 LEU330 ASN331 GLN340 LEU341 GLY344 GLY345 LEU346 ILE353 MET442 PHE455 |