Table 1.

Average ΔG_bind and its energy components (kcal/mol) of CendR, EG00229, and EG01377 in complex with NRP1 calculated with the MM-PBSA method. Data are shown as mean ± standard error of mean.

Energy component (kcal/mol)	CendR	EG00229	EG01377
Gas Term
${\mathrm{\Delta }E}_{\mathrm{v}\mathrm{d}\mathrm{W}}$	−23.81 ± 0.18	−25.60 ± 0.14	−31.29 ± 0.15
${\mathrm{\Delta }E}_{\mathrm{e}\mathrm{l}\mathrm{e}}$	−328.35 ± 1.97	−203.22 ± 0.67	−223.28 ± 0.70
${\mathrm{\Delta }E}_{\mathrm{M}\mathrm{M}}$	−352.16 ± 2.00	−228.82 ± 0.65	−254.58 ± 0.70
$-T\mathrm{\Delta }S$	35.91 ± 1.07	27.71 ± 0.82	33.51 ± 0.57
Solvation Term
$\mathrm{\Delta }{G}_{\mathrm{s}\mathrm{o}\mathrm{lv}}^{\mathrm{p}\mathrm{o}\mathrm{l}\mathrm{a}\mathrm{r}}$	314.75 ± 1.83	197.10 ± 0.55	213.56 ± 0.56
$\mathrm{\Delta }{G}_{\mathrm{s}\mathrm{o}\mathrm{lv}}^{\mathrm{n}\mathrm{o}\mathrm{n}\mathrm{p}\mathrm{o}\mathrm{l}\mathrm{a}\mathrm{r}}$	−5.91 ± 0.02	−4.76 ± 0.01	−5.72 ± 0.01
$\mathrm{\Delta }{G}_{\mathrm{s}\mathrm{o}\mathrm{lv}}$	308.84 ± 1.82	192.34 ± 0.54	207.84 ± 0.56
Binding Free Energy
${\mathrm{\Delta }G}_{\mathrm{b}\mathrm{i}\mathrm{n}\mathrm{d}}$	−7.41 ± 0.34	−8.76 ± 0.24	−13.23 ± 0.28
Kd (µM)	20.3 [41]	5.1 [41]	1.3 [20]