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

Table 4.

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

Compd. No	I.P.	E.A.	IC₅₀		Δ
Compd. No	I.P.	E.A.	Exp.^b	Pred.^c	Δ
1	5.952	2.716	0.22	0.225	-0.005
2^a	5.796	2.344	0.39	0.232	0.158
3	5.911	2.180	0.25	0.247	0.003
4	5.885	2.833	0.23	0.215	0.015
5	6.709	3.348	0.24	0.248	-0.008
6	22.303	24.312	0.35	0.350	0.000
7	20.499	23.136	0.28	0.280	0.000
8	5.853	3.435	0.18	0.185	-0.005
Δ is residual, ^adata point not used in deriving the Eq.3, ^bExperimental biological activity in terms of IC₅₀ against L. tropica, ^cTheoretical activity of compounds in terms of IC₅₀ against L. tropica as scanned from Eq.3