Table 4 Individual terms of MM-PBSA binding energy (kcal mol -1 ), entropy term excluded
From: Computational analyses of curcuminoid analogs against kinase domain of HER2
System | ‹∆Evdw› | ‹∆Eele› | ‹∆Gpb› | ‹∆Gnp› | ‹∆Gsolv› | ‹∆GMMPBSA› | Nonpolar/hydrophobic | Polar/electrostatic | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SYR-HER2TK | -67.85 | (0.32) | -16.38 | (0.53) | 45.48 | (0.44) | -43.74 | (0.13) | 1.73 | (0.46) | -82.50 | (0.45) | -111.59 | (0.45) | 29.10 | (0.97) |
AS-KTC006-HER2TK | -42.81 | (0.28) | -57.70 | (0.46) | 76.27 | (0.37) | -34.02 | (0.08) | 42.25 | (0.37) | -58.26 | (0.39) | -76.83 | (0.36) | 18.57 | (0.83) |
AS-KTC021-HER2TK | -51.24 | (0.30) | -18.15 | (0.63) | 37.15 | (0.63) | -34.75 | (0.16) | 2.41 | ( 0.60) | -66.98 | (0.38) | -85.99 | (0.46) | 19.00 | (1.26) |