*Leishmaniasis ‐ General Aspects of a Stigmatized Disease*


*Karatavicinol,Taccalin, Marmin, 13-Hydroxyfeselol, Colladonin, Feselol, and Pectachol had a greater positive prediction above 0.5. If 0.5 < Pa < 0.7, the substance is likely to exhibit activity in experiment, but the probability of being a known pharmaceutical agent is less.*

#### **Table A5.**

*This table shows the 10 top hit compounds and their predicted antileishmanial activity.*

**Figure A7.**

*Root mean square fluctuations of six complexes. The complexes are color coded in the graph. Karatavicinol and CHEMBL1277380 experienced the highest fluctuation at around residue number 80. Remaining complexes had similar patterns of fluctuations.*

#### **Figure A8.**

*The radius of gyration (Rg) plots of seven complexes within 100 ns simulation time. The complexes are represented in color code in the graph. Marmin showed the most preferentially well folded protein complex with Rg value of 2.33 nm.*

#### **Figure A9.**

*MM-PBSA plot of the binding free energy decomposition contribution per residue of* Lm*TR–Karatavicinol complex. Coded red lines represent surrounding active site amino acid residues.*

**Figure A10.**

*MM-PBSA plot of the binding free energy decomposition contribution per residue of LmTR–Pectachol complex. Coded red lines represent surrounding active site amino acid residues.*

**Figure A11.**

*MM-PBSA plot of the binding free energy decomposition contribution per residue of* Lm*TR–Colladonin complex. Coded red lines represent surrounding active site amino acid residues.*

#### **Figure A12.**

*Shows a graph of RMSD of the backbone of atoms in nm versus time in nanoseconds (ns). This graph is a representation of the average distance of the atoms of the residues at the backbone of the target protein. RMSD of 0.25 Å showed deviation from protein backbone.*
