Journal of Chemistry / 2022 / Article / Tab 1 / Research Article
Fluconazole-Like Compounds as Potential Antifungal Agents: QSAR, Molecular Docking, and Molecular Dynamics Simulation Table 1 Chemical structure of fluconazole like compounds and their experimental and cross validated-predicted activity by (GA-PLS) and their docking binding energies
No R1 R2 n Exp. pMIC (μ M) Pred. pMIC by GA-PLS (μ M) B. E (kcal/Mol) No R1 R2 n Exp. pMIC (μ M) Pred. pMIC by GA-PLS (μ M) B.E (kcal/Mol) 1 H H — 7.81 7.29 -10.3 50 2-NO2 — — 6.60 6.61 -7.5 2 H 2-F — 8.41 8.15 -10.4 51 3-NO2 — — 7.21 7.17 -9.6 3 H 3-F — 7.81 6.94 -10.8 52 4-NH2 — — 6.60 6.20 -7.1 4 H 4-F — 7.20 7.03 -9.3 53 2-NH2 — — 6.60 6.41 -7 5 H 2-Cl — 8.41 7.52 -10.7 54 3-NH2 — — 6.00 6.22 -7.3 6 H 3-Cl — 7.20 7.57 -9.5 55 4-NHCOPh — — 6.60 6.72 -7.7 7 H 4-Cl — 7.20 7.33 -9.4 56 4-NHCOCH3 — — 6.60 7.02 -7.6 8 H 3,4-Cl — 7.20 7.22 -9.1 57 — — 6.90 6.31 -7.7 9 H 3-Br — 7.20 7.30 -9.5 58 — — 6.90 6.43 -7.6 10 H 4-Br — 7.20 6.97 -9.3 59 — — 6.90 6.98 -7.6 11 H 4-CH3 — 7.20 7.81 -9.5 60 — — 6.30 6.37 -7.5 12 H 3,4-OCH3 — 7.81 8.37 -9.1 61 — — 6.90 6.98 -7.4 13 H 2,5-OCH3 — 7.81 7.99 -9 62 — — 5.10 6.37 -7.7 14 CH3 2-NO2 — 7.81 7.68 -9.2 63 — — 5.10 5.35 -7.8 15 CH3 3-NO2 — 7.81 7.82 -9.5 64 — — 5.40 5.96 -7.5 16 CH3 4-NO2 — 7.20 7.42 -9.1 65 — — 5.10 5.59 -7.6 17 H 3-CN — 7.81 7.48 -9.3 66 — — 5.40 5.20 -7.5 18 F H — 6.60 6.90 -8.4 67 — — 5.70 5.57 -7.2 19 F 2-F — 6.60 6.79 -8.5 68 — — 6.90 6.66 -7.9 20 F 3-F — 6.60 6.70 -7.5 69 — — 6.61 6.56 -7.3 21 F 4-F — 6.60 6.76 -7.4 70 — — 6.30 6.29 -7.5 22 F 2-Cl — 6.00 6.87 -7.5 71 — — 5.10 5.11 -7.2 23 F 3-Cl — 6.00 6.55 -7.6 72 — — 5.40 5.30 -8.2 24 F 4-Cl — 6.60 6.53 -7.6 73 — — 6.90 6.66 -7.7 25 F 3,4-Cl — 6.00 6.54 -7.6 74 — — 6.90 6.43 -7.9 26 F 3-Br — 6.00 6.22 -7.6 75 — — 6.90 6.92 -7.8 27 F 4-Br — 6.60 6.74 -7.4 76 — — 7.20 6.82 -8 28 F 4-CH3 — 6.60 7.05 -7.6 77 — — 6.60 7.24 -7.9 29 F 3,4-OCH3 — 6.60 7.05 -7.2 78 — — 7.90 7.78 -10.1 30 F 2,5-OCH3 — 7.21 7.11 -9.1 79 — — 6.90 7.34 -7 31 F 2-NO2 — 6.60 7.15 -7.9 80 — — 6.90 6.92 -6.8 32 F 3-NO2 — 8.41 8.27 -10.9 81 H — — 6.00 6.00 -8.4 33 F 4-NO2 — 7.81 6.76 -10.3 82 2-OCH3 — — 6.60 6.45 -7.8 34 F 3-CN — 6.60 6.71 -8.7 83 4-C(CH3 )3 — — 6.60 5.53 -6.9 35 — — 3 7.81 6.76 -8.8 84 3,4 - di Cl — — 6.60 5.80 -7.8 36 — — 4 6.60 6.71 -6.8 85 3-Cl-4-CH3 — — 6.60 6.49 -7.8 37 — — 5 7.20 7.31 -8.9 86 4-Cl — — 6.60 6.06 -8.6 38 4-CH3 — — 7.81 7.93 -10.3 87 4-NO2 — — 5.4 5.02 -7.5 39 3-CH3 — — 7.81 7.81 -10 88 2,5 di Cl — — 7.81 7.81 -8.1 40 2-CH3 — — 7.20 7.78 -8.7 89 2,4 di CH3 — — 6.00 6.16 -7.9 41 3-Br — — 7.81 7.48 -8.9 90 3,4 di CH3 — — 6.00 5.98 -7.3 42 4-F — — 7.81 7.19 -8.9 91 3-Cl-4-F — — 6.00 5.49 -8.5 43 2-Cl — — 7.20 7.54 -9.1 92 3, 5-di CH3 — — 6.00 5.47 -8 44 4-Br — — 7.81 7.85 -9.9 93 4-Br — — 6.00 6.12 -8.5 45 4NO2 — — 7.20 7.16 -9.4 94 4-F — — 6.00 5.37 -8.6 46 4-C(CH3 )3 — — 7.81 7.85 -9.3 95 4-OCF3 — — 6.60 6.73 -8.4 47 4-Cl — — 7.81 7.82 -9.9 96 3-OCF3 — — 5.41 5.41 -8 48 2-Br — — 7.20 7.26 -9.1 97 4-CH3 — — 4.80 4.77 -7.8 49 4-OCH2 Ph — — 7.21 7.19 -9.3
Test set development and validation of the model.
