Table 3.
Molecular docking interaction analysis of the five compounds of G. lucidum displaying highest docking scores against human serotonin transporter (PDB ID: 5I6X).
| 5I6X | |||||
|---|---|---|---|---|---|
| Compounds | Docking Score (Kcal/mol) | Hydrogen bond interactions | Hydrophobic Bonds (Pi-alkyl/Alkyl interaction) | Hydrophobic Bonds (Pi-Pi/Pi-sigma/Pi-cation/Pi-anion/Amide-Pi interaction) | Hydrophobic Bonds (Pi-sulfur/carbon-hydrogen interaction) |
| Epigallocatechin | −7.698 | Tyr95, Asp98, Gly100, Phe335, Glu493, Glu494 | Ile172 | Tyr95, Tyr176 | Gly338, Ser438, Gly498 |
| Catechin gallate | −6.576 | Tyr95, Asp98, Ser438, Glu493, Glu494 | Ile172, Phe335, Val501 | Phe335, Phe341 | Gly338 |
| Epicatechin gallate | −6.771 | Gln332, Glu493, Thr497 | Ile172, Val501 | Tyr176, Phe335, Arg104 | – |
| Quercetin hexoside | −7.838 | Asp98, Arg104, Glu493 | Ile172 | Phe335 | Gly100, Glu493, Gly498 |
| Rutin | −7.967 | Arg104, Gln332, Glu493, Glu494, Gly498, Ser555, Ser559 | Ala331 | Arg104, Phe556 | Gly100, Glu493, Glu494 |
| Standard (Paroxetine) | −8.785 | Tyr95, Ala96 | Ile172, Ala173 | Tyr176, Phe341,Ser438 | Ala169, Ser336 |
Bold text indicates the best docking score.