Table 2.
Results of virtual physicochemical, pharmacokinetics, and drug score screening.
| Seco-iridoids | MW | LogPO/W | HBA | HBD | TPSA (Å2) | n/viol | BA | Abs | BBB | LD50MOL/KG | Drug score |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Nüzhenide oleoside | 1058.98 | 3.05 | 27 | 12 | 412.57 | 3 | 0.7571 | 0.4694 | 0.2742 | 3.693 | 0.240 |
| Oleuropein dimer | 1077.04 | 5.01 | 25 | 10 | 372.11 | 3 | 0.7143 | 0.4159 | 0.6847 | 3.488 | 0.220 |
| Dihydro-oleuropein | 544.55 | 2.99 | 12 | 13 | 201.67 | 3 | 0.8857 | 0.5871 | 0.2398 | 3.258 | 0.340 |
| Demethyl-oleuropein | 526.49 | 0.65 | 13 | 7 | 212.67 | 3 | 0.8143 | 0.3865 | 0.3135 | 3.534 | 0.359 |
| Neo-nüzhenide | 702.65 | 2.66 | 18 | 9 | 280.80 | 3 | 0.7714 | 0.3731 | 0.3406 | 3.365 | 0.270 |
| Nüzhenide | 686.65 | 2.78 | 17 | 8 | 260.59 | 3 | 0.7571 | 0.3869 | 0.3007 | 2.982 | 0.270 |
| Lopinavir | 628.81 | 3.44 | 5 | 4 | 120.00 | 1 | 0.6857 | 0.9624 | 0.9104 | 2.994 | 0.168 |
MW, molecular weight in g/mol; HBA, number of hydrogen bond acceptor groups; HBD, number of hydrogen bond donor groups; TPSA, topological polar surface area; n/viol, number of Lipinski's violation; BA, human oral bio-availability; Abs, human intestinal absorption; BBB, bloo brain barrier permeation; LD50, acute toxicity in rats.