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Table 3 Molecular docking results by two programs; MOE and Leadit softwares

From: QSAR-based rational discovery of novel substituted-4′-iminospiro[indoline-3,3′-[1,2,5]thiadiazolidinyl]-2-one 1′,1′-dioxide with potent in vitro anticancer activity

Compound R = Docking score (Leadit) ΔG score MOE 2016.08 Lipophilic contribution score Conformational entropy score Predicted pIC50
1 H − 26.32 − 23.40 − 6.70 1.40 6.838
2 5-Cl − 26.62 − 23.37 − 7.80 1.40 6.967
3 5-Br − 29.95 − 24.75 − 8.05 1.40 5.387
4 5-CH3 − 30.79 − 24.88 − 8.11 1.40 6.713
5 5-NO2 − 33.24 − 25.32 − 7.50 1.40 8.344
6 5-I − 27.22 − 24.65 − 7.44 1.40 6.952
7 4,7-diCl − 21.33 − 20.95 − 7.34 1.40 4.340
8 5,7-diCl − 23.64 − 20.08 − 7.41 1.40 7.178
9 7-Cl − 23.96 − 20.14 − 7.20 1.40 6.767