Table 1.
Source mushroom of the compounds, the structure of the top fourteen hits, trivial name of the compounds, docking score (*ADV = Auto Dock Vina, **BSI = Binding Site Interaction, #AD = Auto Dock 4.2), interacting active site residues.
| Sl no | Compound source | Structure of the selected hits and trivial name | *ADV score kcal/mol | **BSI | #AD score kcal/mol | Ki |
|---|---|---|---|---|---|---|
| 1 |
M_01 Ganoderma pfeifferin Bres Family: Ganodermataceae |
|
− 7.5 | H-bonding: ASN-142, HIS-163, THR-190; Hydropbobic: MET-165, GLN-189, ARG-188 | − 6.47 | 18.02 μM |
| 2 |
M_60 Lepista sordida (Schumach.), Edible mushroom, Family: Tricholomataceae |
|
− 7.0 |
H-bonding: GLU-166, ARG-188 Hydropbobic: MET-165, GLN-189 |
− 7.38; | 3.87 μM |
| 3 |
M_62 Lepista sordida (Schumach.) Edible mushroom, Family: Tricholomataceae |
|
− 7.0 |
H-bonding: GLU-166, ARG-188 Hydropbobic: MET-165, GLN-189 |
− 7.37 | 3.97 μM |
| 4 |
M_77 Polyozellus multiplex (Underw.) Murrill Korean edible mushroom, Family: Thelephoraceae |
|
− 7.4 | H-bonding: GLU-166, ASP-187; Hydropbobic: MET-49, MET-165 | − 8.03 | 1. 29 μM |
| 5 |
M_78 Polyozellus multiplex (Underw.) Murrill., Korean edible mushroom, Family: Thelephoraceae |
|
− 8.1 | H-bonding: PHE-140, GLU-166, ASP-187; Hydropbobic: HIS-41, GLU-166 | − 7.77 | 2.02 μM |
| 6 |
M_82 Polyozellus multiplex (Underw.) Murrill Korean edible mushroom, Family: Thelephoraceae |
|
− 8.5 | H-bonding: LEU-141, SER-144, GLU-166, ASP-187; Hydropbobic: HIS-41, MET-165 | − 7.54 | 3.72 μM |
| 7 |
M_83 Polyozellus multiplex (Underw.) Murrill Korean edible mushroom, Family: Thelephoraceae |
|
− 8.3 | H-bonding: LEU-141, SER-144, GLU-166, ASP-87; Hydropbobic: HIS-41, MET-165 | − 8.58 | 512.25 nM |
| 8 |
M_88 Sarcodonim bricatus (L.) P. Karst, Edible mushroom, Family: Bankeraceae |
|
− 8.0 | H-bonding: GLU-166, ASP-187, GLY-143 | − 9.08 | 219.43 nM |
| 9 |
M_111 Thelephora ganbajun M. Zang, Edible mushroom, Family:Thelephoraceae |
|
− 8.8 | H-bonding: PHE-140, CYS-145, HIS-164, ASP-187; Hydropbobic: HIS-41, MET-49, MET-165, GLN-189 | − 10.2 | 33.64 nM |
| 10 |
M_112 Thelephora ganbajun M. Zang, Edible mushroom, Family:Thelephoraceae |
|
− 8.0 | H-bonding: PHE-140, CYS-145, GLU-166, ASP-187; | − 7.52 | 3.85 μM |
| 11 |
M_201 Neonothopanus nambi (bioluminescent Mushroom) |
|
-8.5 |
H-bonding: CYS-44, GLU-166 Hydrophobic: HIS-41, MET-165, ARG-188 |
-8.00 | 1.21 μM |
| 12 |
M_366 Neonothopanus nambi (bioluminescent Mushroom) |
|
− 8.3 |
H-bonding: CYS-44 Hydrophobic: HIS-41, MET-165, ARG-188 |
− 8.73 | 401.89 nM |
| 13 |
M_421 Neonothopanus nambi (bioluminescent Mushroom) |
|
− 9.3 | H-bonding: GLU-166 | − 8.45 | 638.15 nM |
| 14 |
M_505 Neonothopanus nambi (bioluminescent Mushroom) |
|
− 8.8 | H-bonding: HIS-41 | − 8.92 | 290.54 nM |
| 15 | Co-ligand N3 |
|
− 7.2 | H-bonding: ALA-2, GLY-143, HIS-163, GLU-166; Hydrophobic: LEU-4, MET-49, GLN-189 | − 6.63 | 13.71 μM |