Synthesis, biological evaluation and docking studies of 1,2,4-oxadiazole linked 5-fluorouracil derivatives as anticancer agents

Table 3 Docking score and binding interactions of compounds with VEGFR kinase enzyme into the active site of 1YWN

S. no	Compound	Mol.dock score	Rerank score	H-bond (kcal/mol)	Interactions
S. no	Compound	Mol.dock score	Rerank score	H-bond (kcal/mol)	H-bonding	Steric
1	7a	− 147.97	− 121.95	− 5.01	Lys866, Arg1030	Lys866, Val912, Gly920
2	7b	− 123.29	− 102.36	− 5.01	Lys866, Cys1043, Gly1046	Lys866, Cys1043, Gly1046, Ala1048, Arg1049
3	7c	− 151.14	− 111.31	− 2.59	Lys866, Gly1046	Val846, Arg840, Gly1046, Arg1049
4	7d	− 135.85	− 113.49	− 5.20	Lys866, Gly1046	Arg840, Lys866, Gly1046, Arg1049
5	7e	− 140.55	− 107.94	− 1.03	Arg1030	Val912, Val914, Gly920, Phe1045, Arg1049
6	7f	− 126.70	− 99.40	− 2.44	Arg1030	Val912, Val914, Ile913, Gly920, Arg1030, Phe1045
7	7g	− 124.66	− 98.82	− 2.30	Arg921, Cys1043	Asn921, Cys1043, Phe1045
8	7h	− 157.88	− 116.87	− 7.34	Lys866, Asp1044, Gly1046	Val846, Arg840, Lys866, Cys1043, Asp1044, Ala1048, Arg1049, Gly1046
9	7i	− 141.45	− 113.61	− 2.84	Arg1030	Val912, Asn921, Arg1030, Phe1045, Arg1049
10	7j	− 156.20	− 123.62	− 7.40	Lys866, Cys1043, Asp1044, Gly1046	Arg840, Lys866, Val846, Asp1044, Gly1046, Ala1048, Arg1049
11	4-amino-furo[2,3-d]pyrimidine	− 199.37	156.11	− 6.24	Glu883, Glu915, Cys917, Asp1044 Arg1049	Val846, Val897, Val914, Cys1043, Asp1044

ISSN: 2661-801X