Table 4 Binding energy, number of interactions, nature of interactions, distances of interactions, and interacting residues of Hsp90 protein (6CJI) of C. albicans against the selected ligands.
From: Biological investigations of Aspergillus ficuum via in vivo, in vitro and in silico analyses
Ligands | Binding energy (kcal.mol−1) | Number of interactions | Nature of interactions | Distances of interactions | Interacting residues |
|---|---|---|---|---|---|
L1 | − 5.7161 | 02 | H-Bond | 3.09 | Gly86 |
H-Bond | 2.90 | Lys47 | |||
L2 | − 5.8924 | 01 | H-Bond | 2.96 | Asn95 |
L3 | − 7.9738 | 03 | H-Bond | 3.04 | Lys47 |
Pi-Cation | 3.33 | Lys47 | |||
L4 | − 4.8836 | 02 | H-Bond | 3.07 | Lys47 |
H-Bond | 3.06 | Lys47 | |||
L5 | − 7.8284 | 02 | H-Bond | 3.03 | Gly86 |
H-Bond | 3.09 | Lys47 | |||
L6 | − 6.7134 | 02 | H-Bond | 2.75 | Asp43 |
H-Bond | 3.33 | Asp43 | |||
L7 | − 7.5397 | 03 | H-Bond | 3.01 | Glu36 |
H-Bond | 2.99 | Gly126 | |||
H-Bond | 3.14 | Lys47 | |||
L8 | − 7.7921 | 02 | H-Bond | 2.80 | Asp91 |
H-Bond | 3.19 | Lys47 | |||
L9 | − 7.0975 | 02 | H-Bond | 3.37 | Asp91 |
H-Bond | 3.77 | Asp91 |
