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Table 5 Selected non-covalent interactions among drugs D1D4 and TYMS obtained via flexible docking

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

Systems Contacts Bond type Bond distances (Å) Systems Contacts Bond Type Bond distances (Å)
D1-TYMS O–H–O Arg78 Hydrogen 2.43 D3-TYMS O–H–N Lys77 Hydrogen 2.44
  O–H–N Phe80 Hydrogen 2.00   O–O Arg78 Donor 3.00
  alkyl–alkyl Ile108 Alkyl 4.21.5.26   C–H–O Arg78 Carbon 2.43
  alkyl-π Trp109 Alkyl-π 4.20,4.29   O–H-N Phe80 Hydrogen 2.90
  F–O Leu221 Halogen 2.82   Br–alkyl Ile108 Alkyl 5.09
  alkyl–alkyl Leu221 Alkyl 4.61,5.32   Alkyl-π Trp109 Alkyl-π 3.83, 4.81
  F–H–C Gly222 Carbon 3.26   N–H–O Leu221 Hydrogen 2.67
  F–C–π Phe225 Alkyl-π 4.54   O–H–C Gly222 Carbon 2.58
  C–C–S Met309 Alkyl 4.79   π–π Phe225 π stack 5.41
      O–H–O Ile307 Hydrogen 2.53
      C–H–O Ile307 Carbon 2.79
D2-TYMS O–H–N Lys77 Hydrogen 2.21 D4-TYMS O–H–N Lys77 hydrogen 2.48
  O–O Arg78 Donor 2.92   C–H–O Arg78 Carbon 2.35
  C-H–O Arg78 Carbon 2.46   O–H–N Phe80 Hydrogen 2.93
  O–H–N Phe80 Hydrogen 2.80   I-alkyl Ile108 Alkyl 5.18
  C–H–π Phe80 Alkyl- π 5.05   C–H–π Trp109 Alkyl-π 2.42, 4.33
  Alkyl–alkyl Ile108 Alkyl 4.77   Alkyl–alkyl Alkyl 5.09
  C–H–π Trp109 Alkyl- π 2.52, 4.35   Leu221 carbon 2.54
  Cl–O Leu221 Halogen 2.00   C–H–O Gly222 π stack 5.42
  O–H–C Gly222 Carbon 2.60   π–π Phe225 Hydrogen 2.18, 1.97
  π–π Phe225 π stack 5.16   O–H–O Ile307   
  O–H–O Ile307 Hydrogen 2.18, 2.34