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

Table 4.

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

Series Comp. code Molecular structure IC50 (µM) MCF7 Docking score Glide energy (kcal/mol) Interacting residues H-bonding with amino acids
I 12 graphic file with name 13065_2019_608_Strg_HTML.gif 10.58 − 8.825 − 63.027 Leu539, Leu536, Pro535, Val534, Val533, Cys530, Lys529, Met528, Leu525, Glu353, Ala350, Leu349, Thr347, Leuy346, Met343, Trp383, Leu384, Leu387, Met388, Leu391, Arg394 Val534, Thr347, Leu346, Cys,530
II 16 graphic file with name 13065_2019_608_Strh_HTML.gif 7.05 − 8.986 − 54.764 Met343, Leu346, Thr347, Ala350, Asp351, leu539, Leu536, Pro535, Val534, Val533, Ile424, Met421, Phe404, Leu391, Leu387, Hie524, Leu525, Trp383, Met528, Thr347, Asp351, Val534
III N9 graphic file with name 13065_2019_608_Stri_HTML.gif 1.38 − 6.748 − 49.725 Trp383, Leu384, Leu387, Met388, Leu391, Phe404, Leu428, Met 343, Leu346, Thr347, Ala350, Asp351, Leu536, Pro535, Val534, Val533, Leu525, Gly521, Ile424, Met421 Asp351
IV W20 graphic file with name 13065_2019_608_Strj_HTML.gif 13.01 − 7.703 − 58.783 Trp383, Leu384, Leu387, Met388, Leu428, Leu391, Phe404, Ile424, Met421, Gly420, Glu419, Val418, Leu525, Hie524, Gly521, Met343, Leu346, Thr347, Ala350, Asp351, Leu539, Leu536, Val534, Val533 Asp351
V Z24 graphic file with name 13065_2019_608_Strk_HTML.gif 0.22 − 7.275 − 45.298 Trp383, Leu384, Leu387, Met388, Leu428, Pye404, Leu391, Met343, Leu346, Thr347, Ala350, Val418, Glu419, Gly420, Met421, Ile424, Gly521, Hie524, Leu525, Met528 –
Std. 5-Fu graphic file with name 13065_2019_608_Strl_HTML.gif 4.61 − 3.414 − 24.58 Leu346, Leu349, Ala350, Glu353, Leu384, Leu387, Met388, Phe404, Leu391, Arg394 Glu353, Arg394