Table 10 Molecular interactions of ligands with amino acids of sterol 14-alpha demethylase of C. albicans (PDB: ID 5TZ1).

Protein

Ligand

3D Structure

Hydrophilic Interactions

Hydrophobic Contacts

No. of

H-Bonds

No. of

Total Bonds

affinity

kcal mol⁻¹

Residue (H- Bond)

Length

Residue (Bond type)

Length

1

sterol 14-alpha demethylase of C. albicans (PDB: ID 5TZ1)

luteolin7-O-glucopyransoide

Pro462, (H- Bond)

2.12

Ile471, (Pi-alkyl)

Leu376, (Pi-alkyl)

Cys470, (Pi-alkyl)

Cys470, (Pi-alkyl)

Phe463 (Amid-Pi-stack)

Arg469, (Amid-Pi-stack)

Cys470, (Sulfur)

4.81

5.34

5.07

4.56

4.37

5.32

1

8

−10.20

3

Kaempferol3-O-rhamnoside

Cys470, (H- Bond)

Ile304, (H- Bond)

5.39

5.13

Leu150, (Pi-alkyl)

Ile471, (Pi-alkyl)

Ile471, (Pi-alkyl)

Ile131, (Pi-alkyl)

Lys143, (Pi-alkyl)

Ile304, (Pi-Sigma)

Cys470, (Pi-Sulfur)

4.73

4.54

5.13

5.18

3.97

3.86

5.39

2

10

−9.00

4

Quercetin

His468, (H- Bond)

2.64

Leu150, (Pi-alkyl)

Ile471, (Pi-alkyl)

Ile471, (Pi-alkyl)

Ile304, (Pi-alkyl)

Cys470, (Pi-alkyl)

Ile304, (Pi-Sigma)

Cys470, (Pi-Sulfur)

Gly308, (Carbon H bond)

5.42

4.63

5.01

5.03

5.01

3.98

5.93

3.16

1

9

−8.80

5

Fuconazole

Tyr64, (H- Bond)

2.94

Pro230, (Pi-alkyl)

Tyr64, (Pi-alkyl)

His377, (Pi-alkyl)

Leu376, (Pi-alkyl)

Gly303, (Halogen)

His377, (Carbon H bond)

Met508, (Carbon H bond)

Gly307, (Carbon H bond)

5.27

5.48

4.78

5.50

3.56

3.10

3.32

3.54

1

9

−7.20