Research Article
QSAR Modeling and Molecular Docking Analysis of Some Active Compounds against Mycobacterium tuberculosis Receptor (Mtb CYP121)
Table 10
Binding affinity of 1,2,4-Triazole derivatives with M. tuberculosis target (Mtb CYP121).
| Ligand | Target | Binding affinity (BA) Kcal/mol |
| 1 | Mtb CYP121 | −7.3 | 2 | Mtb CYP121 | −7.8 | 3 | Mtb CYP121 | −8.5 | 4 | Mtb CYP121 | −9.1 | 5 | Mtb CYP121 | −9.6 | 6 | Mtb CYP121 | −9.8 | 7 | Mtb CYP121 | −10.3 | 8 | Mtb CYP121 | −14.6 | 9 | Mtb CYP121 | −9.6 | 10 | Mtb CYP121 | −9.6 | 12 | Mtb CYP121 | −9.2 | 13 | Mtb CYP121 | −11.2 | 14 | Mtb CYP121 | −11.2 | 15 | Mtb CYP121 | −5.1 | 11 | Mtb CYP121 | −9.9 | 16 | Mtb CYP121 | −5.3 | 17 | Mtb CYP121 | −6.1 | 18 | Mtb CYP121 | −7.9 | 19 | Mtb CYP121 | −7 | 20 | Mtb CYP121 | −7.8 | 21 | Mtb CYP121 | −5.5 | 22 | Mtb CYP121 | −5.7 | 23 | Mtb CYP121 | −5.5 | 24 | Mtb CYP121 | −6.9 | 25 | Mtb CYP121 | −6.6 | 26 | Mtb CYP121 | −6.7 | 27 | Mtb CYP121 | −5.4 | 28 | Mtb CYP121 | −5.1 | 29 | Mtb CYP121 | −5.4 | 30 | Mtb CYP121 | −7.5 | 31 | Mtb CYP121 | −7.3 | 32 | Mtb CYP121 | −6.6 | 33 | Mtb CYP121 | −5.6 | 34 | Mtb CYP121 | −6 | 35 | Mtb CYP121 | −6.3 | 36 | Mtb CYP121 | −7.8 | 37 | Mtb CYP121 | −7.8 | 38 | Mtb CYP121 | −8.4 | 39 | Mtb CYP121 | −5.7 | 40 | Mtb CYP121 | −6.3 | 41 | Mtb CYP121 | −6.3 | 42 | Mtb CYP121 | −5.9 | 43 | Mtb CYP121 | −5.6 | 44 | Mtb CYP121 | −5.5 | 45 | Mtb CYP121 | −6.2 | 46 | Mtb CYP121 | −5.7 | 47 | Mtb CYP121 | −5.9 | 48 | Mtb CYP121 | −5.7 | 49 | Mtb CYP121 | −5.2 | 50 | Mtb CYP121 | −7.8 |
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