Table 3 Docking results of Abscisic acid isomers using Leadit 2.1.8. The free energy of binding is represented by ΔG (Kcal/mol).
From: Rational Discovery of (+) (S) Abscisic Acid as a Potential Antifungal Agent: a Repurposing Approach
ΔG Free binding energy kcal/mol | Lipophilic contribution score | Clash score | Ligand entropy conformation score | |
|---|---|---|---|---|
C. albicans chorismate mutase | ||||
(S) configuration | −32.22 | −7.89 | 4.24 | 2.80 |
(R) configuration | −28.84 | −8.09 | 6.11 | 2.80 |
C. parapsilosis chorismate mutase | ||||
(S) configuration | −32.11 | −7.89 | 4.20 | 2.80 |
(R) configuration | −29.89 | −8.09 | 5.95 | 2.80 |
A.niger chorismate mutase | ||||
(S) configuration | −32.25 | −7.89 | 4.22 | 2.80 |
(R) configuration | −28.54 | −8.09 | 6.14 | 2.80 |
T. rubrum chorismate mutase | ||||
(S) configuration | −35.45 | −7.89 | 4.22 | 2.80 |
(R) configuration | −27.80 | −8.09 | 5.60 | 2.80 |
