Table 2.
Fitness scores of compounds in Halymenia durvillei on Monomer state and Dimeric state at active site.
| Compounds | Monomer |
Dimer |
Ligand Efficiency (kcal/mol_ |
||
|---|---|---|---|---|---|
| GOLD | Autodock | Subunit1 | Subunit2 | ||
| Cholest-5-En-3-Ol (3.Beta.)- | 27,43 | −5.0 | −7.3 | −7.3 | −0,18 |
| E,E,Z-1,3,12-Nonadecatriene-5,14-Diol | 25,65 | −3.6 | −5.1 | −4.8 | −0,28 |
| Neophytadiene (2,6,10-Trimethyl,14-Ethylene-14-Pentadecne) | 25,48 | −3.4 | −4.8 | −5.1 | −0,19 |
| 3,7,11,15-Tetramethyl-2-Hexadecen-1-Ol | 25,25 | −4.6 | −5.1 | −4.8 | −0,22 |
| 1-Octadecene | 24,84 | −3.0 | −3.6 | −3.8 | −0,17 |
| 5-Octadecene, (E)- | 24,52 | −3.0 | −4.0 | −3.7 | −0,17 |
| Cis-1-Chloro-9-Octadecene | 24,52 | −3.3 | −4.1 | −4.1 | −0.17 |
| N3 (positive control) | 24,44 | −6.1 | −7.7 | −7.6 | −0,12 |
| 2-Pentadecanone, 6,10,14-Trimethyl- | 23,92 | −4.6 | −4.7 | −4.5 | −0,24 |
| 15-Isopropenyloxacyclopentadecan-2-One | 22,50 | −5.0 | −6.0 | −6.0 | −0,26 |
| Z-(13,14-Epoxy)Tetradec-11-En-1-Ol Acetate | 22,18 | −4.8 | −5.2 | −5.0 | −0,25 |
| 9-Octadecenal, (Z)- | 22,02 | −3.1 | −4.6 | −4.1 | −0,16 |
| 9-Octadecenamide, (Z)- | 21,90 | −4.0 | −5.0 | −4.6 | −0,18 |
| Z-2-Tridecen-1-Ol | 21,80 | −3.8 | −4.5 | −4.0 | −0,27 |
| 1,2-Tetradecanediol | 21,70 | −3.8 | −4.6 | −4.8 | −0,24 |
| 9-Octadecenoic Acid, (E)- | 21,68 | −3.6 | −4.8 | −4.2 | −0,16 |
| 15-Methyl-Z-11-Hexadecenal | 21,65 | −3.1 | −4.6 | −4.1 | −0,17 |
| Caryophyllene | 21,57 | −4.4 | −5.1 | −5.1 | −0,29 |
| 9-Octadecenoic Acid (Z)- | 21,36 | −4.1 | −4.3 | −4.2 | −0,21 |
| Cis-9-Hexadecenal | 21,23 | −3.5 | −4.2 | −4.0 | −0,18 |
| 1-Tetradecanol | 21,13 | −3.2 | −4.5 | −3.5 | −0,21 |
| 1-Dodecanol | 21,02 | −3.7 | −4.1 | −3.8 | −0,28 |
| Heptadecanoic Acid | 20,75 | −3.7 | −4.6 | −4.2 | −0,46 |
| Hexadecanal | 20,42 | −4.0 | −4.2 | −4.3 | −0,19 |
| Phenol, 4-(2,2,3,3-Tetramethylbutyl)- | 20,32 | −4.5 | −5.0 | −5.6 | −0,30 |
| Hexadecanamide | 20,30 | −3.4 | −4.5 | −4.5 | −0,24 |
| Cyclopentadecanone, 2-Hydroxy- | 19,99 | −4.6 | −5.8 | −5.8 | −0,27 |
| 1,4,7,-Cycloundecatriene, 1,5,9,9-Tetramethyl-, Z,Z,Z- | 19,93 | −4.4 | −5.3 | −5.3 | −0,29 |
| Benzene, Ethenyl- | 19,90 | −3.8 | −3.9 | −3.8 | −0,35 |
| N-Hexadecanoic Acid | 19,65 | −3.7 | −4.4 | −4.4 | −0,21 |
| Tetradecanal | 19,44 | −2.9 | −3.8 | −3.9 | −0,19 |
| Pentadecanoic Acid | 19,31 | −4.3 | −4.3 | −4.6 | −0,25 |
| Benzene, 1,2-Dimethyl- | 19 | −3.4 | −3.9 | −4.2 | −0,43 |
| Tetradecanoic Acid | 18,96 | −3.8 | −4.5 | −4.0 | −0,24 |
| Eucalyptol | 18,72 | −4.0 | −4.4 | −4.5 | −0,36 |
| 1-Hepten-1-Ol, Acetate | 17,94 | −3.7 | −4.4 | −4.1 | −0,34 |
| Dodecanal | 17,73 | −3.0 | −4.2 | −3.6 | −0,18 |
| Ethylbenzene | 16,82 | −3.8 | −3.9 | −3.7 | −0,18 |
| Remdesivir | 16,78 | −5.9 | −8.4 | −7.9 | −0,14 |