Skip to main content

Advertisement

Table 4 Docking and anticancer activity results of most active compounds and standard drug

From: In-silico molecular design of heterocyclic benzimidazole scaffolds as prospective anticancer agents

Series Comp. code Molecular structure IC50 (µM) MCF7 Docking score Glide energy (kcal/mol) Interacting residues H-bonding with amino acids
I 12 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 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 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 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 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 4.61 − 3.414 − 24.58 Leu346, Leu349, Ala350, Glu353, Leu384, Leu387, Met388, Phe404, Leu391, Arg394 Glu353, Arg394