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Table 4 Comparison between the non-covalent interactions between Capecitabine and TYMS from flexible and rigid docking

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

Systems Non-covalent interactions
Flexible docking Rigid docking
Contacts Bonding type Bond distance (Å) Contacts Bonding type Bond distance (Å)
Capecitabine- TYMS O–H–O Arg78 Hydrogen 2.31 O–H–N Val62 Hydrogen 3.05
  O–H–C Val79 Carbon 2.67 C–C–S Cys180 Alkyl 3.61
  O–H–N Phe80 Hydrogen 2.83 Alkyl–alkyl Leu198 Alkyl 3.69
  O–H–C Ile108 Carbon 2.80 F–C–O Gly211 Halogen 3.35
  Alkyl-π Ile108 Alkyl-π 5.45 F–O Leu212 Halogen 2.85
  Alkyl-π Leu221 Alkyl-π 4.47 F–H–C Tyr213 Carbon 2.84
  F–O Leu221 Halogen 3.26 C–H–O Leu252 Carbon 2.87
  F–H–C Gly222 Carbon 2.35    
  Alkyl-π Phe225 Alkyl-π 4.71    
  F–C–π Phe225 Alkyl-π 4.43    
  C–C–S Met309 Alkyl 4.88