Table 3. Binding affinity of Strychnos ligustrina phytochemical compounds

Phytochemical compound Binding affinity (kcal/mol)
LD M1-Ap Plasmepsin II PfNDH2 Falcilysin
Strychnine −7.895 ± 0.013 −9.066 ± 0.009 −7.574 ± 0.006 −8.43 ± 0.006 −8.478 ± 0.004
2-[3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]acetic acid −5.647 ± 0.008 −7.499 ± 0.009 −6.905 ± 0.008 −6.349 ± 0.014 −6.712 ± 0.467
3,4-Bis(4-propan-2-ylanilino)cyclobut-3-ene-1,2-dione / BCD −7.869 ± 0.003 −9.191 ± 0.09 −8.407 ± 0.014 −10.198 ± 0.011 −7.788 ± 0.193
(1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid / DCA −7.143 ± 0.031 −9.940 ± 0.032 −8.766 ± 0.024 −8.704 ± 0.016 −8.274 ± 0.335
Choline −3.302 ± 0.014 −3.703 ± 0.024 −3.349 ± 0.003 −3.502 ± 0.006 −3.383 ± 0.007
D-(+)-Pipecolinic acid −5.63 ± 0.006 −5.615 ± 0.005 −5.005 ± 0.008 −6.196 ± 0.033 −4.939 ± 0.015
D-(+)-Proline −5.439 ± 0.008 −5.087 ± 0.006 −4.457 ± 0.028 −5.46 ± 0.012 −4.529 ± 0.009
N6-threonylcarbamoyladenosine −6.324 ± 0.031 −8.753 ± 0.021 −7.6 ± 0.002 −7.684 ± 0.009 −7.127 ± 0.046
Koumine −6.786 ± 0.003 −7.904 ± 0.007 −8.114 ± 0.007 −8.829 ± 0.004 −7.966 ± 0.007
Quinine −6.46 ± 0.024 −8.271 ± 0.07 −7.015 ± 0 −7.472 ± 0.016 −8.008 ± 0.006
Brucine −7.94 ± 0.004 −9.427 ± 0.004 −8.089 ± 0.003 −8.044 ± 0.11 −7.905 ± 0.006
N-[1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene)-4-methyl-2-oxopentan-3-yl]benzamide / NTB −6.868 ± 0.01 −8.541 ± 0.325 −8.399 ± 0.186 −9.584 ± 0.009 −7.631 ± 0.034
(E)-methyl 2-((Z)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl) -3-hydroxyacrylate −6.907 ± 0.003 −8.441 ± 0.021 −7.629 ± 0.012 −9.326 ± 0.013 −8.091 ± 0.008
6-formyl-2,3,3a1,4,5,6,11,12-octahydro-1H-3a,5a-ethanoindolizino [8,1-cd]carbazole-5-carboxylic acid −6.908 ± 0.006 −8.631 ± 0.005 −7.494 ± 0.023 −8.346 ± 0.006 −8.426 ± 0.005
9-ethyl-8-hydroxy-8,9,10,11,11a,12-hexahydro-6H-6,10:11,12a-dimethanoindolo[3,2-b]quinolizin-13-yl acetate −6.918 ± 0.09 −8.153 ± 0.009 −7.214 ± 0.025 −8.076 ± 0.004 −7.747 ± 0.003
1,6-Dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester −5.429 ± 0.002 −6.972 ± 0.04 −6.101 ± 0.002 −6.591 ± 0.007 −5.708 ± 0.007