Table 4 Selected non-covalent interactions among chair ligands D–D5 and AChE obtained via flexible docking
Systems | Contacts | Bond distances (Å) | Systems | Contacts | Bond distances (Å) |
|---|---|---|---|---|---|
D-AchE | C–H···O (Tyr70) | 2.66 | D3-TYMS | C–H···O (Asp72) | 2.94 |
pi···pi (Trp84) | 3.85 | pi···pi (Trp84) | 3.90, 4.01 | ||
pi···pi (Trp279) | 4.14 | pi···pi (Trp279) | 4.41, 5.61 | ||
O···H–N (Phe288) | 2.84 | C–H···O (Ser286) | 2.81 | ||
pi···pi (Phe330) | 4.03 | C–H···pi (Phe330) | 2.33 | ||
pi···pi (Phe331) | 5.30 | pi···pi (Phe331) | 5.43 | ||
pi···pi (Tyr334) | 4.65 | Alkyl···pi (Tyr334) | 4.54 | ||
D1-AchE | C–H···O (Asp72) | 2.90 | D4-AChE | pi···pi (Trp84) | 3.75 |
pi···pi (Trp84) | 3.87, 3.98 | Alkyl···pi (Phe330) | 4.92 | ||
pi···pi (Trp279) | 4.41, 5.66 | Alkyl···pi (Phe331) | 5.20 | ||
C–H···O (Ser286) | 2.90 | Alkyl···pi (Phe334) | 5.41 | ||
C–H···pi (Phe330) | 2.40 | ||||
Alkyl···pi (Phe331) | 5.41 | ||||
Alkyl···pi (Tyr334) | 4.53 | ||||
D2- AchE | C–H···O (Asp72) | 2.70 | D5-AChE | C–H···O (Asp72) | 2.74 |
pi···pi (Trp84) | 3.89, 4.00 | pi···pi (Trp84) | 3.93, 4.17 | ||
pi···pi (Trp279) | 4.35, 5.60 | F···H–C, F···C (Gly117) | 2.63, 3.17 | ||
C–H···O (Ser286) | 3.00 | F···H–O (Tyr130) | 2.93 | ||
O···H–N (Phe288) | 2.71 | F···O (Glu199) | 2.86, 2.91 | ||
C–H···pi (Phe330) | 2.40 | pi···pi (Trp279) | 4.10 | ||
pi···pi (Phe331) | 5.29 | C–H···O (Ser286) | 2.74 | ||
pi···pi (Phe334) | 4.49 | O–H···N (Phe288) | 2.42 | ||
pi···pi (Phe330) | 4.23 | ||||
C–H···pi (Phe331) | 2.92 | ||||
pi···pi (Tyr334) | 4.44 |