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. 2021 May 19;14(5):482. doi: 10.3390/ph14050482

Table 1.

The chemical structures, α-Glucosidase inhibitory activities, QSAR-predicted activities, and residual values of [α-Glucosidase known Inhibitors (αGIs)] used in QSAR modeling.

αGIs R1 R2 IC50 (µM) pIC50 Predicted Residual
graphic file with name pharmaceuticals-14-00482-i001.jpg
αGI1 H graphic file with name pharmaceuticals-14-00482-i002.jpg 26.7 4.57 4.46 0.11
αGI2 H graphic file with name pharmaceuticals-14-00482-i003.jpg 39.8 4.40 4.33 0.07
αGI3 H graphic file with name pharmaceuticals-14-00482-i004.jpg 96.9 4.01 4.02 −0.01
αGI4 H graphic file with name pharmaceuticals-14-00482-i005.jpg 20.1 4.69 4.65 0.04
αGI5 * H graphic file with name pharmaceuticals-14-00482-i006.jpg 100 4.00 3.83 0.17
αGI6 H graphic file with name pharmaceuticals-14-00482-i007.jpg 100 4.00 3.88 0.12
αGI7 H graphic file with name pharmaceuticals-14-00482-i008.jpg 100 4.00 4.07 −0.07
αGI8 H graphic file with name pharmaceuticals-14-00482-i009.jpg 100 4.00 3.89 0.11
αGI9 OH graphic file with name pharmaceuticals-14-00482-i010.jpg 60.8 4.21 4.11 0.10
αGI10 H graphic file with name pharmaceuticals-14-00482-i011.jpg 45.7 4.34 4.35 −0.01
αGI11 OH graphic file with name pharmaceuticals-14-00482-i012.jpg 96.7 4.01 4.15 −0.14
αGI12 OH graphic file with name pharmaceuticals-14-00482-i013.jpg 100 4.00 4.09 −0.09
αGI13 OH graphic file with name pharmaceuticals-14-00482-i014.jpg 95.4 4.02 4.02 0.00
αGI14 OH graphic file with name pharmaceuticals-14-00482-i015.jpg 86.3 4.06 4.01 0.05
αGI15 H graphic file with name pharmaceuticals-14-00482-i016.jpg 30.8 4.51 4.29 0.22
αGI16 * OH graphic file with name pharmaceuticals-14-00482-i017.jpg 25.2 4.59 4.90 −0.31
graphic file with name pharmaceuticals-14-00482-i018.jpg
α G Is R IC50 (µM) pIC50 Predicted Residual
αGI17 graphic file with name pharmaceuticals-14-00482-i019.jpg 29.14 4.53 4.99 −0.46
αGI18 graphic file with name pharmaceuticals-14-00482-i020.jpg 7.58 5.12 4.85 0.27
αGI19 graphic file with name pharmaceuticals-14-00482-i021.jpg 1.1 5.95 5.60 0.35
αGI20 graphic file with name pharmaceuticals-14-00482-i022.jpg 4.26 5.37 4.99 0.38
αGI21 * graphic file with name pharmaceuticals-14-00482-i023.jpg 3.15 5.50 5.01 0.49
αGI22 graphic file with name pharmaceuticals-14-00482-i024.jpg 6.1 5.21 5.00 0.21
αGI23 graphic file with name pharmaceuticals-14-00482-i025.jpg 4.58 5.33 5.35 −0.02
αGI24 graphic file with name pharmaceuticals-14-00482-i026.jpg 16.1 4.79 4.95 −0.16
αGI25 * graphic file with name pharmaceuticals-14-00482-i027.jpg 36.46 4.43 4.01 0.42
αGI26 graphic file with name pharmaceuticals-14-00482-i028.jpg 24.14 4.61 4.87 −0.26
αGI27 graphic file with name pharmaceuticals-14-00482-i029.jpg 29.14 4.53 4.71 −0.18
αGI28 graphic file with name pharmaceuticals-14-00482-i030.jpg 4.58 5.33 5.08 0.25
αGI29 graphic file with name pharmaceuticals-14-00482-i031.jpg 16.1 4.79 4.70 0.09
αGI30 graphic file with name pharmaceuticals-14-00482-i032.jpg 6.46 5.18 5.06 0.12
αGI31 graphic file with name pharmaceuticals-14-00482-i033.jpg 34.14 4.46 4.64 −0.18
αGI32 * graphic file with name pharmaceuticals-14-00482-i034.jpg 11.14 4.95 5.09 −0.14
αGI33 graphic file with name pharmaceuticals-14-00482-i035.jpg 10.58 4.97 4.87 0.10
α G Is 34–38
αGI34 graphic file with name pharmaceuticals-14-00482-i036.jpg 133.57 3.87 3.72 0.15
αGI35 * graphic file with name pharmaceuticals-14-00482-i037.jpg 500 3.30 3.40 −0.10
αGI36 graphic file with name pharmaceuticals-14-00482-i038.jpg 500 3.30 3.68 −0.38
αGI37 graphic file with name pharmaceuticals-14-00482-i039.jpg 68.46 4.16 3.93 0.23
αGI38 graphic file with name pharmaceuticals-14-00482-i040.jpg 61.86 4.20 4.00 0.20

* Test Set Compounds.