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 |
