Table 1 Interactions between albendazole sulfoxide and specific amino acids in Ascaris suum β-tubulin proteins. The proteins used in these analyses were Ascaris suum β-tubulin ASA, the three mutated ASA proteins. The table shows the type of bonds formed (H—hydrogen bond, A—arene bond), the amino acid the bond is formed with, and the drug used. The energy of the bonds between the amino acid and drug are given in kcal/mol, the distance between the bonded atoms is given in Angstroms (Å) and the number of bonds formed between the amino acid and the drug is shown (frequency). The overall drug binding affinity is given in kcal/mol. ASA = Ascaris suum β-tubulin isotype A, ABZSO = albendazole sulfoxide.

From: Identification of key interactions of benzimidazole resistance-associated amino acid mutations in Ascaris β-tubulins by molecular docking simulations

Protein–drug model

Type

Amino acid

Drug

Energy (kcal/mol)

Distance (Å)

Frequency

Affinity (kcal/mol)

ASA-ABZSO

H

Glu198

ABZ0

− 17.8

2.76

2

− 8.46

A

Phe200

ABZ0

− 0.8

3.72

1

H

Cys239

ABZ0

− 1.4

3.65

2

A

Leu253

ABZ0

− 0.5

4.32

1

H

Asn256

ABZ0

− 5.6

2.86

1

H

Lys350

ABZ0

− 1.9

3.21

1

ASA-F167Y-ABZSO

H

Gln134

ABZ0

− 2.9

2.81

1

− 8.04

H

Glu198

ABZ0

− 18

2.76

2

A

Leu253

ABZ0

− 0.7

4.38

1

ASA-E198A-ABZSO

H

Ser165

ABZ0

− 3.6

2.68

1

− 8.53

H

Val236

ABZ0

− 6.9

2.8

1

H

Cys239

ABZ0

− 4.4

2.86

1

A

Leu253

ABZ0

− 1.1

3.75

1

ASA-F200Y-ABZSO

H

Glu198

ABZ0

− 17.5

3.02

3

− 8.16

H

Asn256

ABZ0

− 5.6

2.81

1