Table 3: Binding free energy of the rationally designed and experimentally proven (superscripted) siRNAs calculated using MMPBSA approach.

NumberAgo2-siRNA complexEnergy components (kcal/mol)Binding free energy (Kcal/mol)
VdwElectrostaticSolvation
PolarNonpolar

1128−237.72−5682.681243.344−28.6209−4702.53
2251−238.066−5616.331197.62−30.6692−4684.31
3341−174.241−5597.275976.25−24.0349−4819.66
4383−201.869−5449.78974.5913−25.7027−4699.62
5537−238.258−5613.161134.185−30.0789−4744.14
61113−236.201−5621.611151.83−29.081−4735.33
71115−256.291−5112.95918.6902−27.0244−4474.58
8ICAM2−231.954−5754.271167.813−29.254−4846.78
9GRK−209.262−5451.121077.131−26.292−4610.42