Table 4.
In silico screening results of the reported chaetomugilins and chaetoviridins against SARS-CoV-2 3CL protease (PDB: 6W81).
| Fungal Chaetomugilins and Chaetoviridins | Docking Score | Glide Gscore | Glide Emodel | XP Gscore |
|---|---|---|---|---|
| Chaetovirdin D (43) | −7.944 | −7.944 | −51.069 | −7.944 |
| Chaetomugilin P (24) | −7.293 | −7.294 | −52.497 | −7.294 |
| N-Glutrylchaetovirdin A (35) | −7.101 | −7.101 | −66.739 | −7.101 |
| Chaetovirdin B (37) | −6.959 | −6.959 | −37.203 | −6.959 |
| Chaetomugilin R (26) | −6.94 | −6.958 | −40.421 | −6.958 |
| Chaetomugilin 106B-6 XXVIII (1) | −6.901 | −6.918 | −45.952 | −6.918 |
| N-Glutarylchaetovirdin C (42) | −6.881 | −6.881 | −60.87 | −6.881 |
| Chaetomugilin Q (25) | −6.838 | −7.269 | −59.268 | −7.269 |
| Chaetomugilin EA-4 (12) | −6.634 | −6.933 | −53.592 | −6.933 |
| 7,4′,5′-Tris-Epi-chaetovirdin A (34) | −6.519 | −6.519 | −56.68 | −6.519 |
| 4′-Epi-N-2-Hydroxyethyl-azachaetovirdin A (36) | −6.48 | −6.48 | −57.388 | −6.48 |
| Chaetomugilin T (26) | −6.407 | −6.407 | −45.87 | −6.407 |
| Chaetovirdin J (53) | −6.295 | −6.673 | −54.688 | −6.673 |
| 12β-Hydroxychaetovirdin C (41) | −6.074 | −6.08 | −54.03 | −6.08 |
| Chaetomugilin M (21) | −5.985 | −6.143 | −53.589 | −6.143 |
| Chaetovirdin G (50) | −5.925 | −5.925 | −50.419 | −5.925 |
| Chaetomugilin I (16) | −5.919 | −6.467 | −53.609 | −6.467 |
| N-2-Butyric-azochaetovirdin E (46) | −5.862 | −5.863 | −58.955 | −5.863 |
| 11-Epi-chaetomugilin A (4) | −5.771 | −5.774 | −45.965 | −5.774 |
| Chaetovirdin C (40) | −5.752 | −5.752 | −48.221 | −5.752 |
| Chaetomugilin H (15) | −5.741 | −5.741 | −40.295 | −5.741 |
| N-Glutarylchaetovirdin B (39) | −5.733 | −5.735 | −57.615 | −5.735 |
| Chaetomugilin U (30) | −5.622 | −5.622 | −40.195 | −5.622 |
| 4′-Epi-chaetovirdin A (5) | −5.561 | −5.561 | −47.473 | −5.561 |
| Chaetomugilin S (27) | −5.539 | −5.539 | −45.867 | −5.539 |
| 4′,5′-Bis-chaetovirdin A (33) | −5.507 | −5.507 | −48.38 | −5.507 |
| Chaetovirdin A (31) | −5.493 | −5.493 | −51.732 | −5.493 |
| Ref_6W81 | −5.377 | −5.377 | −86.001 | −5.377 |
| Chaetovirdin I (52) | −5.354 | −5.419 | −42.206 | −5.419 |
| Seco-Chaetomugilin D (9) | −5.345 | −5.347 | −45.22 | −5.347 |
| Chaetomugilin L (20) | −5.25 | −5.25 | −39.261 | −5.25 |
| Chaetomugilin B (6) | −5.248 | −5.248 | −41.211 | −5.248 |
| Chaetomugilin A (2) | −5.241 | −5.243 | −44.852 | −5.243 |
| 11-Epi-chaetomugilin I (17) | −5.099 | −5.647 | −54.765 | −5.647 |
| Chaetomugilin D (8) | −5.093 | −5.095 | −41.171 | −5.095 |
| 7-Epi-chaetovirdin E (45) | −5.089 | −5.089 | −40.702 | −5.089 |
| Chaetovirdin K (54) | −4.987 | −4.989 | −45.166 | −4.989 |
| Chaetomugilin N (22) | −4.977 | −4.977 | −3454.68 | −4.977 |
| Seco-chaetomugilin A (3) | −4.926 | −4.928 | −54.168 | −4.928 |
| Chaetomugilin K (19) | −4.903 | −4.903 | −38.494 | −4.903 |
| Chaetovirdin H (51) | −4.898 | −4.898 | −51.406 | −4.898 |
| 4′-Epi-chaetovirdin F (X48) | −4.873 | −4.873 | −47.708 | −4.873 |
| Chaetovirdin B (38) | −4.792 | −4.794 | −42.458 | −4.794 |
| Chaetovirdin E (44) | −4.61 | −4.61 | −48.663 | −4.61 |
| Chaetomugilin G (14) | −4.516 | −4.516 | −50.66 | −4.516 |
| Chaetomugilin S (28) | −4.391 | −4.393 | −48.292 | −4.393 |
| Chaetomugilin F (13) | −4.28 | −4.28 | −40.132 | −4.28 |
| Chaetovirdin F (47) | −4.271 | −4.271 | −50.793 | −4.271 |
| Epi-chaetomugilin D (10) | −4.137 | −4.139 | −36.43 | −4.139 |
| Chaetomugilin E (11) | −3.597 | −3.597 | −40.424 | −3.597 |
| Chaetomugilin C (7) | −3.509 | −3.509 | −44.435 | −3.509 |
| Chaetovirdin G (49) | −3.492 | −3.492 | −48.133 | −3.492 |