Table 3.
Binding affinity (kcal/mol) of the bioactive compounds previously reported in CD and CT with isomers of CA (CAII, CAIV, CAXII and CAXIV).
| Source |
Compound Name |
hCA II |
hCA IV |
hCA XII |
hCA XIV |
|---|---|---|---|---|---|
| Standard | Frusemide | - 8.3 | - 6.5 | - 7.7 | - 7.5 |
| Compounds found in both CD and CT | Lupeol | - 7.4 | - 6.8 | - 7 | - 8.1 |
| Betulin | - 7.5 | - 6.4 | - 6.5 | - 7.4 | |
| Betulinic acid | - 7.4 | - 6.5 | - 7.4 | - 7.7 | |
| Epibetulinic acid | - 7.7 | - 6.4 | - 7.1 | - 7.7 | |
| Tagalsin X | - 7.6 | - 5.9 | - 6.8 | - 8.6 | |
| Tagalsin P | - 8 | - 7.4 | - 8.6 | - 8.8 | |
| Beta-Sitosterol | - 7.7 | - 6.1 | - 8 | - 7.9 | |
| Compounds found in CD | Ceriopsin A | - 6.9 | - 6.7 | - 7.4 | - 7.9 |
| Ceriopsin B | - 6.8 | - 6.3 | - 6.8 | - 7.9 | |
| Ceriopsin C | - 7.8 | - 5.9 | - 7.3 | - 7.3 | |
| Ceriopsin D | - 8.1 | - 6.1 | - 7 | - 7.2 | |
| Ceriopsin E | - 6.4 | - 5.8 | - 7.3 | - 7.5 | |
| Ceriopsin F | - 6.8 | - 6.5 | - 7 | - 8.2 | |
| Ceriopsin G | - 7 | - 6.2 | - 7.4 | - 7.5 | |
| Decandrin A | - 9 | - 6.6 | - 9.1 | - 8 | |
| Decandrin B | - 8.1 | - 6.2 | - 7.6 | - 8 | |
| Decandrin C | - 9 | - 7.3 | - 10 | - 8.5 | |
| Decandrin D | - 8.8 | - 6.5 | - 8.9 | - 7.8 | |
| Decandrin E | - 8.5 | - 6.5 | - 8.8 | - 8.3 | |
| Decandrin F | - 6.6 | - 5.6 | - 6.5 | - 7.4 | |
| Decandrin G | - 9.1 | - 7.3 | - 9.1 | - 8.8 | |
| Decandrin H | - 8.8 | - 6.3 | - 8.8 | - 8.5 | |
| Decandrin I | - 8.1 | - 6.2 | - 8.6 | - 8.6 | |
| Decandrin J | - 8 | - 6 | - 7.2 | - 7.2 | |
| Decandrin K | - 7.9 | - 5.9 | - 7.4 | - 7.2 | |
| Ent-5α,2-oxodolabr-3-ene-3,15,16-triol | - 6.5 | - 6.1 | - 6.7 | - 7.1 | |
| Pinoresinol | - 7.8 | - 6.6 | - 7.9 | - 7.3 | |
| Betulinaldehyde | - 7.5 | - 6.7 | - 7.4 | - 7.8 | |
| Lupan-3β,20-diol | - 7.2 | - 6.9 | - 7.2 | - 8.1 | |
| Lupenone | - 7.5 | - 7.1 | - 7.1 | - 8.4 | |
| Compounds found in CT | Tagalsin A | - 7.7 | - 6.5 | - 6.9 | - 8 |
| Tagalsin B | - 8 | - 6.4 | - 7 | - 8 | |
| Tagalsin C | - 7.6 | - 6.2 | - 6.8 | - 7.3 | |
| Tagalsin D | - 7.3 | - 6.1 | - 7.3 | - 7.4 | |
| Tagalsin E | - 7.4 | - 6.1 | - 6.6 | - 7.6 | |
| Tagalsin F | - 7.6 | - 6.3 | - 6.9 | - 7.3 | |
| Tagalsin G | - 7.6 | - 6.1 | - 6.6 | - 7.8 | |
| Tagalsin H | - 6.6 | - 5.4 | - 6.2 | - 6.6 | |
| Squalene | - 7.3 | - 5.2 | - 7.2 | - 6.8 | |
| (5S∗, 8S∗,9S∗,10R∗,13S∗) -2,16-dihydroxydolabr-4R∗, 18 –epoxy 3, 15-dione | - 6.8 | - 5.8 | - 7.1 | - 6.8 | |
| Ent-5α,2-oxodolabr-3-ene-3,15,16-triol | - 6.6 | - 6.1 | - 6.4 | - 7.2 | |
| (5S∗,8S∗,9S∗,10R∗)-3,13S∗-dihydroxy-15,16-dinorlabr-3-en-2-one | - 6.8 | - 5.5 | - 6.4 | - 7.6 | |
| (5S∗,8S∗,9S∗,10R∗,13S∗)-3-hydroxy-16-nor-2-oxodolar-3-ene-15-oic acid | - 6.7 | - 6 | - 6.8 | - 7.2 | |
| (5S∗,8S∗,9S∗,10R∗)-13S∗,18-dihydroxy-15,16-dinordolabr-4(18)-ene-3-one | - 6.7 | - 5.5 | - 7.2 | - 7.2 | |
| (5S∗,8S∗,9S∗,10R∗,13S∗)-18-hydroxy-16-nor-3-oxodolabr-4(18)-en-15-oic acid | - 6.3 | - 5.8 | - 6.8 | - 7.2 | |
| (5S∗,8S∗,9S∗,10R∗)-13S∗-hydroxy-4S∗,18-epoxy-15,16-dinordolabr-1-en-3-one | - 6.5 | - 6.9 | - 8.4 | - 8.7 | |
| Ent-8(14)-pimarane-16,18-dihydroxy-15-one | - 7.5 | - 6.1 | - 6.9 | - 7.6 | |
| Ent-8(14)-pimarane-15,18-diol | - 6.6 | - 5.1 | - 6.6 | - 7.2 |