Table 9.
Docking results of the promising pyrazole Schiff bases inside 1DLS and 2XCT active site.
| The Promising Compounds | Energy Score (S) (Kcal/mol) |
Amino Acids | Interacting Groups | Length (Å) |
|---|---|---|---|---|
| MTX (1DLS) | −27.31 | Ile 7 Glu 30 Arg 70 Asn 64 Phe 34 |
NH2 of pyrimidine ring NH2 of pyrimidine ring Two oxygen of carboxylate Carbonyl of amide Pyrazine ring |
2.89 2.73 3.12 & 2.68 2.64 -- |
| 8a (1DLS) | −18.96 | Asp 21 Lys 55 |
NH of pyrazole Oxygen of methoxy group |
3.10 3.33 |
| 9b (1DLS) | −26.13 | Arg 28 Ars 64 Phe 34 Phe 31 |
Two oxygen of two methoxy group in tri methoxy phenyl Methoxy of tri methoxy ald. Ph of tri methoxy aldehyde Ph of amide derivatives |
2.84 3.07 3.00 -- -- |
| Cip. (2XCT) | −11.87 | Ser 1084 Ser 1084 |
CO of COOH OH of COOH |
2.49 2.60 |
| 8a (2XCT) | −19.09 | Asp 508 Pro 1080 |
NH of pyrazole NH2 of amide |
2.51 2.69 |
| 9b (2XCT) | −21.74 | Lys 1043 Ser 1085 Lys 460 Lys 460 |
Oxygen of methoxy group NH of pyrazole Ph of tri methyl aldehyde Ph of amide derivatives |
3.00 2.98 - - |
| (-) indicate arene-cation interaction; (--)indicate arene-arene interaction | ||||