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Table 3 Free energy of binding values (Kcal mol−1) for ligand-TYMS systems obtained from flexible and rigid docking

From: Non-covalent interactions involving halogenated derivatives of capecitabine and thymidylate synthase: a computational approach

Systems Free energy of binding
Flexible docking Rigid docking
Capecitabine-TYMS −7.1 −8.8
D1-TYMS −8.0 −9.5
D2-TYMS −7.9 −9.0
D3-TYMS −7.6 −8.2
D4-TYMS −7.4 −8.5