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

Compd. No

I.P.

E.A.

IC₅₀

Δ

Exp. ^b

Pred. ^c

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