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.
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 |