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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