Molecular Modeling Studies of Thiophenyl C-Aryl Glucoside SGLT2 Inhibitors as Potential Antidiabetic Agents

Table 4

Comparative observed and predicted activities (LOO) of thiophenyl SGLT2 inhibitors.

Com	pIC50	2D model-1		3D model-GA-PLS		3D model-SA-PLS		3D model-SW-PLS
		Pred.	Res.	Pred.	Res.	Pred.	Res.	Pred.	Res.
1	7.0629	7.1845	−0.1216	7.1847	−0.1218	7.1718	−0.1089	7.0553	0.0076
2	7.4609	7.4978	−0.0369	7.3679	0.093	7.1283	0.3326	7.2289	0.232
3	6.8538	6.8737	−0.0199	6.7565	0.0973	6.9154	−0.0616	6.7295	0.1243
4	7.187	7.2319	−0.0449	7.0789	0.1081	7.1122	0.0748	7.1047	0.0823
5	7.2628	7.2564	0.0064	7.4543	−0.1915	7.2428	0.02	7.3525	−0.0897
6	6.9546	6.9448	0.0098	6.9121	0.0425	6.9393	0.0153	6.9875	−0.0329
7	7.0268	7.1464	−0.1196	7.0723	−0.0455	7.1174	−0.0906	7.1653	−0.1385
8	6.9393	6.9815	−0.0422	6.9644	−0.0251	6.9163	0.023	6.9128	0.0265
9	7.1505	7.1854	−0.0349	7.0746	0.0759	7.1649	−0.0144	7.1761	−0.0256
10	7.8927	7.8289	0.0638	7.8694	0.0233	7.8265	0.0662	7.8656	0.0271
11	7.3151	7.3283	−0.0132	7.3729	−0.0578	7.3247	−0.0096	7.1826	0.1325
12	7.9244	7.9135	0.0109	7.9918	−0.0674	7.9418	−0.0174	7.9356	−0.0112
13	7.2426	7.2857	−0.0431	7.2498	−0.0072	7.3821	−0.1395	7.2148	0.0278
14	6.7904	6.7845	0.0059	6.7954	−0.005	6.7991	−0.0087	6.7894	0.001
15	7.2204	7.2138	0.0066	7.2525	−0.0321	7.2862	−0.0658	7.1966	0.0238
16	8.3496	8.3791	−0.0295	8.3875	−0.0379	8.3424	0.0072	8.3446	0.005
17	7.9871	7.9845	0.0026	7.9949	−0.0078	7.9326	0.0545	7.9674	0.0197
18	7.0395	7.1278	−0.0883	7.1392	−0.0997	7.0734	−0.0339	7.0673	−0.0278
19	7.9393	7.9243	0.015	7.9418	−0.0025	7.9388	0.0005	7.9132	0.0261
20	8.0589	7.9275	0.1314	8.0692	−0.0103	8.0872	−0.0283	8.1471	−0.0882
21	7.2992	7.2961	0.0031	7.1491	0.1501	7.1449	0.1543	7.2307	0.0685
22	7.5606	7.5884	−0.0278	7.4281	0.1325	7.5161	0.0445	7.5319	0.0287
23	7.6757	7.6978	−0.0221	7.5946	0.0811	7.5988	0.0769	7.5975	0.0782
24	7.1463	7.1326	0.0137	7.1384	0.0079	7.2864	−0.1401	7.1125	0.0338
25	7.1617	7.0968	0.0649	7.1948	−0.0331	7.1289	0.0328	7.1799	−0.0182
26	6.3458	6.3291	0.0167	6.3259	0.0199	6.1643	0.1815	7.4332	−0.0874
27	7.054	7.1853	−0.1313	6.9342	0.1198	6.9768	0.0772	6.9087	0.1453
28	7.1573	7.2218	−0.0645	7.0202	0.1371	7.2738	−0.1165	7.2684	−0.1111
29	7.6055	7.6283	−0.0228	7.6163	−0.0108	7.6023	0.0032	7.6132	−0.0077
30	7.2232	7.2346	−0.0114	7.2458	−0.0226	7.2282	−0.005	7.2547	−0.0315
31	7.9065	7.8579	0.0486	7.8881	0.0184	7.8194	0.0871	7.8658	0.0407
32	7.3053	7.2982	0.0071	7.0424	0.2629	7.1921	0.1132	7.8928	−0.5875
33	7.5331	7.4728	0.0603	7.3466	0.1865	7.3308	0.2023	7.2733	0.2598