Table 3 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) HCT116 | Docking score | Glide energy (kcal/mol) | Interacting residues | H-bonding with amino acids |
|---|---|---|---|---|---|---|---|
I | 12 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 8.84 | − 5.79 | − 21.629 | Ile79, Ala50, Phe97, Asp98, Tyr99, Ala100, Arg356, Leu158, Val35 | Asp98, Ala100 |
