Table 5.
In silico screening results of the reported chaetomugilins and chaetoviridins against SARS-CoV-2 3CL protease (PDB: 6M2N).
| Fungal Chaetomugilins and Chaetoviridins | Docking Score | Glide Gscore | Glide Emodel | XP Gscore |
|---|---|---|---|---|
| Chaetovirdin D (43) | −8.141 | −8.141 | −48.92 | −8.141 |
| Chaetovirdin B (37) | −7.851 | −7.851 | −46.384 | −7.851 |
| 4′-Epi-N-2-Hydroxyethyl-azachaetovirdin A (36) | −7.519 | −7.519 | −67.872 | −7.519 |
| Chaetomugilin Q (25) | −7.4 | −7.791 | −61.032 | −7.791 |
| 12β-Hydroxychaetovirdin C (41) | −7.045 | −7.051 | −58.607 | −7.051 |
| Ref_6M2N | −6.995 | −6.995 | −52.4 | −6.995 |
| Chaetomugilin R (26) | −6.921 | −6.939 | −42.35 | −6.939 |
| Chaetomugilin P (24) | −6.9 | −6.901 | −48.711 | −6.901 |
| Chaetomugilin 106B-6 XXVIII (1) | −6.862 | −6.879 | −40.382 | −6.879 |
| Chaetomugilin S (27) | −6.785 | −6.785 | −50.138 | −6.785 |
| Chaetomugilin EA-4 (12) | −6.657 | −7.205 | −59.649 | −7.205 |
| Chaetomugilin M (21) | −6.655 | −6.813 | −56.59 | −6.813 |
| 7,4′,5′-Tris-Epi-chaetovirdin A (34) | −6.44 | −6.44 | −55.163 | −6.44 |
| Chaetovirdin I (52) | −6.439 | −6.504 | −53.296 | −6.504 |
| Chaetovirdin J (53) | −6.362 | −6.741 | −54.219 | −6.741 |
| Chaetovirdin G (50) | −6.312 | −6.312 | −48.248 | −6.312 |
| Chaetomugilin G (49) | −6.272 | −6.272 | −56.423 | −6.272 |
| Chaetovirdin C (40) | −6.219 | −6.219 | −59.734 | −6.219 |
| N-Glutarylchaetovirdin B (39) | −6.178 | −6.179 | −53.868 | −6.179 |
| 11-Epi-chaetomugilin I (17) | −6.077 | −6.625 | −61.469 | −6.625 |
| Chaetovirdin H (51) | −6.071 | −6.071 | −45.006 | −6.071 |
| Chaetovirdin A (31) | −5.93 | −5.93 | −47.164 | −5.93 |
| 4′,5′-Bis-chaetovirdin A (33) | −5.896 | −5.896 | −46.971 | −5.896 |
| Seco-chaetomugilin A (3) | −5.89 | −5.892 | −44.484 | −5.892 |
| Chaetovirdin E (44) | −5.871 | −5.871 | −48.647 | −5.871 |
| Chaetomugilin I (16) | −5.87 | −6.418 | −55.891 | −6.418 |
| Chaetovirdin F (47) | −5.866 | −5.866 | −54.419 | −5.866 |
| 4′-Epi-chaetovirdin F (48) | −5.859 | −5.859 | −51.775 | −5.859 |
| Chaetomugilin F (13) | −5.759 | −5.759 | −43.54 | −5.759 |
| N-2-Butyric-azochaetovirdin E (46) | −5.453 | −5.454 | −54.064 | −5.454 |
| N-Glutrylchaetovirdin A (35) | −5.405 | −5.405 | −59.359 | −5.405 |
| Seco-Chaetomugilin D (9) | −5.376 | −5.379 | −41.076 | −5.379 |
| Chaetomugilin H (15) | −5.293 | −5.293 | −52.628 | −5.293 |
| Chaetovirdin B (38) | −5.217 | −5.219 | −38.105 | −5.219 |
| 11-Epi-chaetomugilin A (4) | −5.166 | −5.168 | −41.465 | −5.168 |
| Chaetovirdin K (54) | −5.11 | −5.113 | −38.902 | −5.113 |
| Chaetomugilin A (2) | −5.09 | −5.092 | −36.177 | −5.092 |
| Chaetomugilin T (29) | −5.012 | −5.012 | −39.774 | −5.012 |
| Chaetomugilin C (7) | −4.987 | −4.987 | −44.839 | −4.987 |
| 4′-Epi-chaetovirdin A (32) | −4.905 | −4.905 | −58.103 | −4.905 |
| Chaetomugilin S (28) | −4.627 | −4.629 | −36.966 | −4.629 |
| Chaetovirdin G (49) | −4.612 | −4.612 | −42.176 | −4.612 |
| 7-Epi-chaetovirdin E (45) | −4.485 | −4.485 | −51.758 | −4.485 |
| Epi-chaetomugilin D (10) | −4.341 | −4.343 | −31.912 | −4.343 |
| Chaetomugilin U (30) | −4.248 | −4.249 | −40.187 | −4.249 |
| Chaetomugilin O (23) | −4.208 | −4.208 | −1767.6 | −4.208 |
| Chaetomugilin N (22) | −4.07 | −4.07 | −31.442 | −4.07 |
| Chaetomugilin B (6) | −4.068 | −4.068 | −41.99 | −4.068 |
| Chaetomugilin K (19) | −3.867 | −3.867 | −34.284 | −3.867 |
| Chaetomugilin D (8) | −3.667 | −3.669 | −35.613 | −3.669 |
| Chaetomugilin L (20) | −3.622 | −3.622 | −38.371 | −3.622 |
| Chaetomugilin E (11) | −3.506 | −3.506 | −41.116 | −3.506 |
| N-Glutarylchaetovirdin C (42) | −1.412 | −1.412 | −62.951 | −1.412 |