DFT-Based Prediction of Anti-Leishmanial Activity of Carboxylates and Their Antimony(III) Complexes Against Five Leishmanial Strains

Table 2.

Anti-leishmanial activity of compounds in term of IC₅₀ (μg/mL)against L. major

Compd. No	χ	S	IC₅₀		Δ
Compd. No	χ	S	Exp.^b	Pred.^c	Δ
1	4.334	0.309	0.26	0.274	-0.014
2	4.070	0.290	0.28	0.307	-0.027
3	4.045	0.268	0.38	0.331	0.049
4	4.359	0.328	0.24	0.254	-0.014
5	5.028	0.298	0.24	0.255	-0.015
6	23.308	-0.498	0.25	0.249	0.001
7^a	21.817	-0.379	0.29	0.193	0.097
8	4.644	0.414	0.17	0.150	0.020
Δ is residual, ^adata point not used in deriving the Eq.1, ^bExperimental biological activity in terms of IC₅₀ against L. major, ^cTheoretical activity of compounds in terms of IC₅₀ against L. majo as scanned from Eq.1