Page 136 - GPD-4-1

Gene & Protein in Disease In silico insights on fisetin’s antidepressant effects

Appendix

Table A1. Docking analysis
Ligands Targets VS CV (Å ) Center Contact residues
3
FT GSK3B −8.4 2588 29, 27, 62 Chain A: ASN64 GLY65 SER66 PHE67 GLY68 VAL70 LYS85 VAL87 LEU88 GLN89 ASP90
LYS94 ASN95 ARG96 GLU97 ARG180 ASP181 LYS183 ASP200 PHE201 GLY202 SER203
ALA204 LYS205 VAL214 TYR216 ILE217 SER219 Chain B: SER261 VAL263 ASP264 PHE291
LYS292 PHE293 PRO294
MAOA −10.2 10294 28, 0, 2 Chain A: ILE23 ARG51 THR52 VAL65 GLY66 GLY67 ALA68 TYR69 VAL70 GLY110 ASN125
TRP128 ASP132 PHE173 PHE177 ILE180 ASN181 THR204 THR205 ARG206 ILE207 PHE208
SER209 VAL210 GLY214 GLU216 VAL303 ILE304 LYS305 CYS323 MET324 ILE325 ILE335
THR336 LEU337 MET350 PHE352 TRP397 CYS406 TYR407 THR435 GLY443 TYR444
MET445 ALA448
ACHE −9.2 1094 121, 109, −135 Chain A: ASP74 GLY82 THR83 GLU84 MET85 TRP86 ASN87 PRO88 GLY120 GLY121
GLY122 TYR124 SER125 LEU130 TYR133 GLU202 ALA204 GLY205 SER229 TRP236 TRP286
SER293 VAL294 PHE295 ARG296 PHE297 TYR337 PHE338 TYR341 HIS447 Chain B: PRO31
LYS32 MET33
MMP9 −8.3 419 43, 53, 39 Chain A: ASP74 GLY82 THR83 GLU84 MET85 TRP86 ASN87 PRO88 GLY120 GLY121
GLY122 TYR124 SER125 LEU130 TYR133 GLU202 ALA204 GLY205 SER229 TRP236 TRP286
SER293 VAL294 PHE295 ARG296 PHE297 TYR337 PHE338 TYR341 HIS447 Chain B: PRO31
LYS32 MET33
MPO −10.2 1192 12, 31, 133 Chain A: PHE252 MET253 GLN254 GLY256 GLN257 ASP260 HIS261 ASP264 PHE265
THR266 ARG405 GLU408 MET409 TYR462 THR495 ASN496 PHE498 ARG499 TYR500
GLY501 HIS502 LEU504 ILE505 LEU572 PHE573 LEU583 LEU586 ASN587 Chain B: GLN32
ASN33 LEU37
FLX GSK3B −7.7 2588 29, 27, 62 Chain A: GLY65 SER66 PHE67 GLY68 VAL69 VAL70 ALA83 LYS85 VAL87 LEU88 PHE93
LYS94 ASN95 ARG96 GLU97 VAL110 LEU132 ASP133 THR138 TYR140 ARG141 ARG180
ASP181 LYS183 GLN185 ASN186 LEU188 CYS199 ASP200 PHE201 GLY202 SER203 ALA204
VAL214 TYR216 ILE217
Chain B: VAL263 ASP264 LYS292 PHE293 PRO294
MAOA −9 10294 28, 0, 2 Chain A: ARG51 GLY66 GLY67 ALA68 TYR69 VAL70 GLY71 GLN74 ILE180 ASN181
VAL182 TYR197 ARG206 ILE207 PHE208 SER209 GLY214 GLU216 ILE335 THR336 LEU337
MET350 PHE352 CYS406 TYR407 TRP441 GLY443 TYR444 MET445
ACHE −10 1094 121, 109, −135 Chain A: GLN71 TYR72 VAL73 ASP74 GLY82 THR83 TRP86 ASN87 PRO88 TYR119 GLY120
GLY121 GLY122 PHE123 TYR124 SER125 GLY126 LEU130 TYR133 GLU202 ALA204
SER229 TRP236 TRP286 VAL294 PHE295 ARG296 PHE297 TYR337 PHE338 TYR341
TRP439 HIS447 GLY448 TYR449 ILE451
Chain B: PRO31 MET33
MMP9 −8.5 419 43, 53, 39 Chain A: PRO97 ARG98 CYS99 LEU188 ALA189 LEU397 VAL398 ALA399 HIS401 GLU402
VAL414 PRO415 GLU416 ALA417 LEU418 MET419 TYR420 PRO421 MET422 TYR423
ARG424 PHE425 THR426 GLU427 GLY428 PRO429 PRO430 LEU431 HIS432 ASP435
MPO −8 1192 12, 31, 133 Chain A: MET253 GLY256 GLN257 ASP260 HIS261 ASP264 PHE265 THR266 GLU268
ARG405 GLU408 MET409 THR495 PHE498 ARG499 TYR500 GLY501 HIS502 ILE505
LEU527 PHE531 PHE532 ILE568 LEU572 PHE573 LEU583 LEU586 ASN587 ARG590
Chain B: GLN32 ASN33 ILE35 LEU37
Abbreviations: ACHE: Acetylcholinesterase; CV: Cavity volume; FLX: Fluoxetine; FT: Fisetin; GSK3B: Glycogen synthase kinase 3 beta;
MAOA: Monoamine oxidase A; MDD: Major depressive disorder; MMP9: Matrix metalloproteinase 9; MPO: Myeloperoxidase; VS: Vina score.

Volume 4 Issue 1 (2025) 14 doi: 10.36922/gpd.4846