Binding Free Energiesa of Compounds 2 and 5 Calculated with MM/PBSA

August 14, 2024

• Title:       

  Binding Free Energiesa of Compounds 2 and 5 Calculated with MM/PBSA

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  Structure-based design of novel Chk1 inhibitors Insights into hydrogen bonding and protein-ligand affinity

• Mark:

  Table 5

• Associated context:

  For both compounds 2 and 5, ∆Gbinding was calculated with the structure of the protein in which the compound was crystallized (“native X-ray structure”, Table 5),  which yields slightly different components of ∆Gbinding for compound 2 compared to those presented in Table  4. Values of ∆Gbinding obtained with these native X-ray structures are more favorable for compound 5 than for compound 2, by about 1 kcal/mol, in agreement with the experimental results (see above).