Table 2 Summary of docking analysis of AzrBmH2 proteins with various dyes substrates from AutoDock Vina scores
Pollutants | AzrBmH21 | AzrBmH22/3 | AzrBmH24/5 | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
Binding energy (kcal/mol) | Hydrogen bonds | Hydrogen bond distance | Hydrophobic interactions | Binding energy (kcal/mol) | Hydrogen bonds | Hydrogen bond distance | Hydrophobic interactions | Binding energy (kcal/mol) | Hydrogen bonds | Hydrogen bond distance | Hydrophobic interactions | |
Methylene blue (MB) | − 7.7 | Asn184 | 3.23 Å | Phe18, Phe57, His138, Trp60, Gly61, Trp100, Met99, Ser58 | − 7.3 | Met102 | 2.95 Å | Leu18, Ser17, Leu12, Trp103, His10, Asn104, Gln16 | − 7.0 | Tyr148 | 2.99 Å | Asn101, Asn184, Gly145, Ala118 |
Malachite green (MG) | − 5.5 | – | – | Asn184, Ser58, Ala143, Phe18 His10, Trp100, His183, Trp60, Phe57, Gly59 | − 5.4 | – | – | Ser121, Arg64, Trp10, Val120, Thr119, Leu52, Trp103, Asn104, Phe125 | − 5.4 | – | – | Tyr124, Pro129, Tyr148, Asn116 Asn101, Phe169, Phe102, Ser153, Pro152 |
Acid orange 7 (AO7) | − 9.4 | Met99 Gly145 Asn184 Gly61 | 3.03 Å 3.20 Å 2.88 Å 2.92 Å | His10, Phe18 Arg144, Glu14 Trp100, Gln16 His183, Ser17, | − 9.2 | Tyr151 Arg147 Asn104 | 2.76 Å 3.04 Å 2.89 Å | Phe105, Thr119, Ser121, Trp103, Phe172 | − 9.0 | Val18 Arg12 Ser19 Asn101 Leu99 | 3.26 Å 3.05 Å 3.17 Å 3.10 Å 2.97 Å | Asn184, Gly145, Try148, Arg144, Ala143, Ala17 |
Cresol red (CR) | − 9.1 | Ala143 Gly145 Asn184 Asp53 | 3.04 Å 2.80 Å 2.91 Å 2.65 Å | Arg144, His10, Trp100, Pro11, Glu14, Met99, Gln16 | − 8.9 | Asn104 Asp149 | 2.80 Å 2.82 Å | Tyr151, Ala132, Tyr127, Val187, Phe125, Arg147, Gly148, Phe172 | − 8.9 | Arg12 Gln117 | 2.80 Å 2.90 Å | Gln60, Asn184, Leu52, Ala64, Ile57, Phe61 |