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Table 7 Docking scores, LD50 values and calculated molecular properties of the studied compounds

From: An integrated approach towards the development of novel antifungal agents containing thiadiazole: synthesis and a combined similarity search, homology modelling, molecular dynamics and molecular docking study

Comp. LD50 LeDock (kcal/mol) SASAb QPlogPo/wc QPlogBBd QPPMDCKe %HOAf PSAg RoFh
7c 350.00 − 7.2 ± 0.06 639.88 4.27 − 0.45 3068.46 100.00 65.45 +
7h 398.00 − 6.04 ± 0.05 601.82 4.15 − 0.25 5391.60 100.00 65.63 +
6n 404.00 − 6.15 ± 0.03 558.23 3.08 − 0.58 1419.32 95.35 76.58 +
6m 406.00 − 5.64 ± 0.02 506.57 2.56 − 0.36 1896.76 94.11 68.84 +
7a 406.00 − 5.77 ± 0.06 596.58 3.68 − 0.46 1942.04 100.00 67.88 +
4 412.00 − 5 ± 0.02 419.66 2.08 − 0.30 1654.09 90.79 55.23 +
7n 418.00 − 6.01 ± 0.10 548.66 2.93 − 0.66 1012.14 93.95 77.23 +
7b 432.00 − 6.59 ± 0.07 628.20 2.68 − 1.74 150.18 79.02 112.17 +
7e 434.00 − 6.32 ± 0.03 609.68 4.24 − 0.23 6111.44 100.00 66.82 +
6l 441.00 − 6.72 ± 0.04 633.75 3.09 − 1.29 378.36 86.03 92.20 +
7m 443.00 − 5.82 ± 0.02 503.14 2.58 − 0.24 2684.89 96.42 67.17 +
7f a 453.00 − 6.38 ± 0.06 NA NA NA NA NA NA NA
7l 453.00 − 6.66 ± 0.08 626.86 3.00 − 1.23 395.77 87.00 93.13 +
6g 474.00 − 6.42 ± 0.02 670.74 4.19 − 0.50 2889.36 100.00 83.43 +
6h 490.00 − 6.02 ± 0.07 610.56 4.25 − 0.17 5544.37 100.00 67.79 +
6k 499.00 − 6.69 ± 0.11 696.71 5.10 − 0.50 6026.31 94.22 66.34
6c 505.00 − 6.9 ± 0.07 648.58 4.44 − 0.44 3600.07 100.00 66.28 +
6f 508.00 − 6.47 ± 0.07 680.55 4.40 − 0.39 4240.46 100.00 82.20 +
7g 509.00 − 6.37 ± 0.08 664.51 3.92 − 0.70 1552.70 100.00 83.28 +
7k 519.00 − 7.17 ± 0.17 639.11 4.70 − 0.24 7186.32 100.00 65.83 +
6j 520.00 − 6.34 ± 0.09 644.03 4.61 − 0.38 3203.37 100.00 66.79 +
7i 522.00 − 6.18 ± 0.04 629.94 4.56 − 0.10 8066.57 100.00 68.85 +
6a 534.00 − 6.26 ± 0.06 590.06 4.01 − 0.28 3046.60 100.00 66.24 +
7j 564.00 − 6.32 ± 0.06 654.68 4.51 − 0.51 2340.98 100.00 67.50 +
6b 568.00 − 6.36 ± 0.06 640.43 3.03 − 1.57 273.80 82.57 114.02 +
7d 597.00 − 6.19 ± 0.07 632.05 4.56 − 0.14 7085.16 100.00 69.02 +
6e 603.00 − 6.69 ± 0.04 613.97 4.35 − 0.24 6419.14 100.00 66.02 +
6d 642.00 − 6.27 ± 0.10 640.40 4.71 − 0.15 7874.53 100.00 68.76 +
6i 750.00 − 6.63 ± 0.10 645.84 5.00 − 0.06 10,000.00 100.00 68.25 +
3 797.00 − 5.05 ± 0.09 431.02 2.24 − 0.28 1930.57 91.43 55.58 +
Pearson r 0.63 ± 0.03
  1. aADMET values could not be calculated due to the steric clashes between methoxy substituents
  2. bTotal solvent accessible surface area (SASA) in square angstroms using a probe with a 1.4 Å radius (recommended value: 300.0–1000.0)
  3. cLogarithm of the partition coefficient of the compound between n-octanol and water (recommended value < 5)
  4. dPredicted brain/blood partition coefficient (recommended value: − 3.0 to 1.2)
  5. ePredicted apparent MDCK cell permeability in nm/sec (< 25 poor, > 500 great)
  6. fPercentage of human oral absorption (< 25% is weak and > 80% is strong)
  7. gPolar surface area (recommended value ≤ 140 Å2) [40]
  8. hViolations to the Lipinski’s rule of five [41]