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. 2019 Jul 11;13(1):90. doi: 10.1186/s13065-019-0608-5

Table 3.

Docking and anticancer activity results of most active compounds and standard drug

Series Comp. code Molecular structure IC50 (µM) HCT116 Docking score Glide energy (kcal/mol) Interacting residues H-bonding with amino acids
I 12 graphic file with name 13065_2019_608_Stra_HTML.gif 9.53 − 8.907 − 57.165 Val35, Tyr32, Phe176, Asp173, Ala172, Leu95, Phe97, Asp98, Tyr 99, Ala100, Asp103, Ala155, Leu158, Glu66, Leu70, Lys 52, Ala50, Ile79, Val27, Gly28, Arg356 Asp173, Lys52, Ala100
II 16 graphic file with name 13065_2019_608_Strb_HTML.gif 11.97 − 7.69 − 57.228 Phe97, Asp98, Tyr99, Ala100, Val27, Asp103, His106, Ala155, Asn156, Leu158, Ala172, Asp173, Met174, Phe176, Glu66, Leu70, Ile79, Val35, Arg356, Tyr32, Ala50, Lys52 Ala155, Lys52
III N9 graphic file with name 13065_2019_608_Strc_HTML.gif 5.85 − 7.425 − 53.041 Val35, Tyr32, Arg29, Gly28, Val27, Arg356, His106, Asp103, Ala100, Tyr99, Phe97, Phe176, Asp173, Ala172, Ala50, Lys52, Leu158, Asn156, Glu66, Leu70, Ile79 Tyr32,Val27, Lys52
IV W20 graphic file with name 13065_2019_608_Strd_HTML.gif 11.61 − 9.686 − 52.697 Lys52, Ala50, Ile79, Phe97, Asp98, Tyr99, Ala100, Arg356, Asp103, Trp105, His106, Leu158, Asn156, Ala155, Tyr32, Val35, Val27, Asp173, Ala172 Ala100, Ala155
V Z24 graphic file with name 13065_2019_608_Stre_HTML.gif 0.46 − 7.275 − 45.298 Ala50, Phe97, Asp98, Tyr99, Ala100, Leu359, Glu357, Arg356, Lys355, Ile79, Leu158, Trp105, His106, Val27, Gly20, Arg29, Tyr32, Val35, Tyr32, Val27
Std. 5-Fu graphic file with name 13065_2019_608_Strf_HTML.gif 8.84 − 5.79 − 21.629 Ile79, Ala50, Phe97, Asp98, Tyr99, Ala100, Arg356, Leu158, Val35 Asp98, Ala100