Bioinformatics analysis and molecular dynamics simulations of azoreductases (AzrBmH2) from Bacillus megaterium H2 for the decolorization of commercial dyes

Environmental Sciences Europe

Table 3 Binding free energies from MM-PBSA in kcal mol⁻¹ for the AzrBmH2–substrates complexes

Energy components (kcal/mol)	AzrBmH21				AzrBmH22/3				AzrBmH24/5
Energy components (kcal/mol)	Acid orange 7	Methylene blue	Cresol red	Malachite green	Acid orange 7	Methylene blue	Cresol red	Malachite green	Acid orange 7	Methylene blue	Cresol red	Malachite green
ΔE_vdW	− 87.15 ± 13.55	− 107.94 ± 14.49	− 53.29 ± 13.94	− 272.59 ± 5.97	− 105.49 ± 14.77	− 133.84 ± 17.27	− 98.57 ± 7.87	− 418.92 ± 29.45	− 103.51 ± 15.74	− 93.33 ± 9.42	− 76.53 ± 7.12	− 268.25 ± 12.25
ΔE_ele	− 30.97 ± 9.69	− 73.73 ± 19.06	− 105.14 ± 11.55	− 186.10 ± 15.39	− 65.33 ± 13.29	− 68.49 ± 12.83	− 81.69 ± 11.27	− 212.06 ± 20.93	− 57.14 ± 7.41	− 51.01 ± 6.32	− 110.16 ± 13.51	− 164.13 ± 10.11
ΔG_polar	38.5 ± 7.56	94.79 ± 7.47	63.76 ± 8.50	92.91 ± 7.19	27.99 ± 2.94	95.66 ± 12.22	107.97 ± 4.46	109.62 ± 27.02	64.33 ± 9.46	54.12 ± 8.41	38.74 ± 5.28	91.87 ± 15.62
ΔG_nonpolar	− 15.22 ± 4.70	− 12.08 ± 1.12	− 11.79 ± 1.03	− 10.27 ± 2.08	− 28.16 ± 2.06	− 14.25 ± 0.86	− 10.33 ± 0.66	− 9.89 ± 1.39	− 10.99 ± 3.12	− 9.21 ± 1.98	− 11.21 ± 3.03	− 7.95 ± 1.68 s
ΔG_binding	− 300.22 ± 11.69	− 194.82 ± 13.45	− 262.49 ± 14.86	− 35.07 ± 5.36	− 314.19 ± 6.58	− 227.71 ± 21.00	− 294.36 ± 2.08	− 65.26 ± 8.81	− 233.04 ± 6.39	− 191.05 ± 7.08	− 209.51 ± 14.29	− 37.97 ± 2.94