Table 2 The predicted binding energy of all derivatives with the desired enzyme.
Compound | GlideScore | Moiety | Residue | Type of interaction |
|---|---|---|---|---|
6b | -7.95 | Benzimidazole | Phe157 | H-bound |
Benzimidazole | Phe157 | One bad interaction | ||
Benzimidazole | Lys239 | Pi-pi stacking | ||
Benzimidazole | Arg312 | H-bound | ||
6c | -5.81 | Benzimidazole | Tyr71 | Pi-pi stacking |
Benzimidazole | Tyr177 | Pi-pi stacking | ||
Benzimidazole | Asp214 | Three bad interactions | ||
Quinoline | Arg312 | Pi-cation | ||
3-Fluorobenzyl | Tyr313 | Pi-pi stacking | ||
Benzimidazole | Asp349 | H-bound | ||
Benzimidazole | Arg439 | Pi-cation | ||
6d | -6.16 | Benzimidazole | Tyr71 | Pi-pi stacking |
3-Fluorobenzyl | Phe157 | Pi-pi stacking | ||
Benzimidazole | Phe177 | Pi-pi stacking | ||
Benzimidazole | Arg439 | Two bad interactions | ||
Benzimidazole | Arg439 | Pi-cation | ||
Benzimidazole | Arg439 | Pi-cation | ||
6h | -6.55 | Benzimidazole | Phe157 | Pi-pi stacking |
Benzimidazole | Phe157 | Pi-pi stacking | ||
Benzimidazole | Phe157 | one bad interaction | ||
Benzimidazole | His279 | Pi-cation | ||
Quinoline | Phe311 | Pi-pi stacking | ||
Quinoline | Arg312 | Pi-cation | ||
6i | -6.85 | Benzimidazole | Phe157 | H-bound |
Benzimidazole | Lys239 | Pi-pi stacking | ||
Benzimidazole | Arg312 | H-bound | ||
4-bromobenzyl | Gln350 | Halogen interaction | ||
6j | -8.08 | Benzimidazole | Tyr71 | Pi-pi stacking |
Quinoline | His279 | Pi-pi stacking | ||
Quinoline | Phe300 | Pi-pi stacking | ||
Quinoline | Phe300 | Pi-pi stacking | ||
Benzimidazole | Asp349 | H-bound | ||
4-Bromobenzyl | Asp408 | Halogen interaction |
