Table 4.

Interactions between amino acids and identified drugs predicted through the analysis of AutoDock 4.2 docking results using LigPlot⁺

Amino acids	Dutasteride	Midostaurin	Dexamethasone metasulfobenzoate	Ergotamine	Rupatadine	Irinotecan	Rimegepant	Dihydroergotamine	Conivaptan	Antrafenine
Phe149	✓	✓	✓	✓	✓	✓	✓	✓	✓	✓
Asp150				✓	✓	✓		✓	✓
Pro151						✓			✓
Leu153			✓	✓				✓	✓
Gln154			✓		✓
Ile155			✓	✓	✓			✓
Lys215		✓				✓			✓
Ala216		✓				✓	✓	✓	✓	✓
Phe217	✓	✓		✓		✓		✓	✓	✓
Ala218		✓							✓
Asp221		✓			✓	✓
Ser314						✓
Ala315						✓
Tyr327	✓	✓	✓	✓	✓	✓	✓	✓	✓	✓
Tyr328	✓	✓	✓	✓	✓	✓	✓	✓	✓	✓
Ala329	✓	✓		✓	✓	✓	✓	✓		✓
Gly330	✓	✓		✓		✓	✓	✓		✓
Gly331	✓					✓	✓	✓
Thr332	✓					✓	✓
Ser342	✓					✓	✓
Gln346	✓	✓	✓			✓
Phe363	✓	✓	✓	✓	✓	✓	✓	✓	✓
Tyr364	✓	✓	✓	✓	✓	✓	✓	✓	✓	✓
Gly365	✓		✓		✓	✓	✓	✓	✓
Asp376		✓		✓				✓	✓
Val379		✓	✓	✓				✓	✓	✓
Phe382			✓
Lys383	✓	✓	✓		✓	✓	✓	✓	✓	✓

Phe149, Try327, Tyr328, Phe363, Tyr364 and Lys383 are the most common amino acids that show interactions with the highest number of the drugs. Along with, Tyr328 and Lys383 showed the highest hydrogen bond interactions. All interacting amino acids that bind to the drugs are part of the active site cavity