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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

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