DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains
Table 5.
Anti-leishmanial activity of compounds in term of IC50 (μg/mL)against L. mex mex
| Compd. No | η | ET | IC50 | Δ | | Exp. b | Pred. c | | 1 | 1.618 | -817.479 | 0.29 | 0.329 | -0.039 | | 2 | 1.726 | -856.797 | 0.32 | 0.320 | 0.000 | | 3 | 1.865 | -1087.84 | 0.27 | 0.302 | -0.032 | | 4 | 1.526 | -1009.23 | 0.40 | 0.329 | 0.071 | | 5a | 1.681 | -7592.19 | 0.24 | 0.100 | 0.140 | | 6 | -1.004 | -7564.55 | 0.31 | 0.289 | 0.021 | | 7 | -1.319 | -7783.44 | 0.28 | 0.304 | -0.024 | | 8 | 1.209 | -7783.96 | 0.13 | 0.127 | 0.003 | | Δ is residual, adata point not used in deriving the Eq.4, bExperimental biological activity in terms of IC50 against L. mex mex, cTheoretical activity of compounds in terms of IC50 against L. mex mex as scanned from Eq.4 |
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