**3.11 Selection of lead compounds for MD and MM-PBSA analysis**

The various lead compounds were considered for selection based on the criteria above. ZINC95486081 and MTPA compound although had high binding energy trailed in pharmacokinetic properties and showed Pa less than 0.500. We eliminated Taccalin and Betaxanthin because of their low GI absorption and low Pa values (**Tables A3** and **A4**). Compounds predicted with good probable activity for antileishmanial activities included Karatavicinol, Taccalin, Marmin, 13 hydroxyfeselol, Colladonin, Feselol and Pectachol. A literature search revealed Feselol to have antiprotozoal activity against *Trypanosoma brucei* (IC50 8.1 μM), *Trypanosoma cruzi* (IC50 8.6 μM), and *Leishmania infantum* (IC50 6.8 μM). Similarly, 10<sup>0</sup> *R*-karatavacinol has presented activity against *T. brucei* (IC50 32.4 μM),*T. cruzi* (IC50 9.4 μM), and *L. infantum* (IC50 32.4 μM) [57]. That of Feselol and hydroxyfeselol was eliminated because it had been worked on experimentally and also extracts from *Ferula genus* which is known to exhibit antiviral, antibacterial, and antileishmanial properties [58]. Marmin and Pectachol presented optimistic potential to look into. The high number of hydrogen bonds and binding energy allowed for the inclusion of Karatavicinol in the MM-PBSA to observe their stabilization with this protein target. Also, the high prediction of Colladonin as a compound with probable activity also increased the chance of this compound for MM-PBSA analysis. Therefore, Marmin Pectachol, Karatavicinol, and Colladonin were considered for further analysis in molecular dynamics.
