Table 6.
H-bond interactions of top 25 potential compounds derived from mushrooms against SARS-CoV-2 main protease inhibitor.
| No | Compound | Hydrogen bonding |
|
|---|---|---|---|
| Number | Amino acid interaction: bond length | ||
| X-ray structure (N3) | 10 | GLY143: 2.86529, THR190:2.84976 , GLN189: 2.88951, PHE140: 3.18679, HIS163: 2.36734, HIS164: 2.80304, MET165: 3.69210, HIS172: 3.72440, GLU166: 2.97927, GLU166: 2.83433 | |
| 1 | Colossolactone VIII | 2 | HIS41: 2.72763, GLN189: 1.96169 |
| 2 | Colossolactone E | 1 | HIS41: 3.02314 |
| 3 | Colossolactone G | 4 | HIS41: 2.58995, ASN142: 1.88729, GLN189: 1.65515, HIS172: 2.84417 |
| 4 | Ergosterol | 1 | ASP187: 2.18813 |
| 5 | Heliantriol F | 2 | THR190: 1.85702, GLN189: 2.18737 |
| 6 | Semicochliodinol A | 6 | SER144: 1.82069, MET165: 3.03681, GLY143: 2.7737, CYS145: 3.69761, GLU166: 2.01863, GLU166: 3.36082 |
| 7 | Semicochliodinol B | 3 | ARG188: 1.86701, CYS145: 3.18962, CYS145: 3.89699 |
| 8 | Ganoderic acid GS-2 | 4 | HIS41: 2.83185, GLU166: 2.24025, GLN189: 2.41463, ASN142: 2.11084 |
| 9 | Lucidumol B | 3 | GLN189: 1.96259, GLN189: 2.14332, GLU166: 2.83998 |
| 10 | Ganodermanondiol | 8 | GLY143: 2.49923, CYS145: 2.76771, HIS163: 2.08786, SER144: 1.90278, LEU141: 1.64009, SER144: 2.43463, LEU167: 3.51115, PRO168: 2.91688 |
| 11 | Ursolic acid | 3 | SER144: 2.87305, CYS145: 2.02309, CYS145: 2.97091 |
| 12 | Colossolactone A | 3 | HIS163: 1.91024, CYS145: 2.52781, THR190: 1.85473 |
| 13 | Oleanolic acid | 3 | SER144: 2.97806, CYS145: 1.97439, CYS145: 2.65435 |
| 14 | Ganodermanontriol | 8 | GLY143: 2.6619, HIS163: 2.25078, LEU141: 2.11468, SER144: 2.86257, LEU141: 1.79129, ASN142: 2.96571, LEU167: 3.47167, PRO168: 2.72296 |
| 15 | Ganolucidic acid A | 3 | GLU166: 2.24559, GLN189: 2.44479, ASN142: 1.94471 |
| 16 | Ganoderic acid beta | 4 | TYR54: 2.24534, GLU166: 2.24309, MET49: 2.05161, ARG188: 2.99000 |
| 17 | Ganoderic acid B | 6 | HIS41: 2.52071, GLY143: 2.65843, CYS145: 3.63501, GLU166: 2.42919, MET49: 2.0714, ASN142: 1.77428 |
| 18 | Velutin | 2 | THR190: 2.15553, MET49: 3.56078 |
| 19 | Ganoderiol F | 1 | ASP187: 1.81627 |
| 20 | Ganoderic acid C1 | 4 | TYR54: 2.29094, GLN189: 2.96608, ASN142: 2.04706, ARG188: 3.33477 |
| 21 | 20(21)-dehydrolucidenic acid N | 5 | GLY143: 2.52618, GLU166: 2.2808, CYS145: 2.70312, MET49: 2.20979, ASN142: 1.81534 |
| 22 | Ganoderiol A | 4 | MET49: 2.2339, GLU166: 1.94189, GLU166: 1.89131, GLU166: 3.10886 |
| 23 | Ganoderiol B | 6 | CYS145: 2.73888, CYS145: 3.60588, MET165: 2.75963, LEU141: 2.23062, LEU141: 2.48645, SER144: 2.06885 |
| 24 | Ganoderic acid H | 5 | ASN142: 1.83347, ASN142: 2.34095, GLU166: 2.10428, GLU166: 2.68895, THR190: 1.78362 |
| 25 | Betulinic acid | 2 | PRO168: 2.29376, GLN189: 1.67449 |