Molecular Modelling of Polychlorinated Dibenzo-p-Dioxins Non-Covalent Interactions with β and γ-Cyclodextrins
Abstract
:1. Introduction
2. Results and Discussion
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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MM+ | Ecomplex (1) | EvdWcomplex (1) | Eperturbed (1) | EvdWperturbed (1) | Ecomplex (2) | EvdWcomplex (2) | Eperturbed (2) | EvdWperturbed (2) |
---|---|---|---|---|---|---|---|---|
TCDD2378 | 52.30 | 9.21 | 77.63 | 34.69 | 70.96 | 16.27 | 107.05 | 46.03 |
PCDD12378-123 | 58.43 | 10.12 | 82.79 | 34.35 | 76.29 | 24.11 | 95.08 | 42.33 |
PCDD12378-78 | 55.45 | 7.90 | 84.04 | 35.25 | 72.09 | 20.04 | 96.95 | 42.41 |
H6CDD123478-1234 | 65.27 | 16.84 | 88.07 | 36.74 | 78.16 | 23.64 | 99.43 | 43.89 |
H6CDD123478-78 | 63.77 | 13.90 | 87.65 | 37.60 | 77.10 | 21.25 | 99.71 | 43.16 |
H6CDD123678 | 63.80 | 15.10 | 91.05 | 40.99 | 81.29 | 22.55 | 108.66 | 48.22 |
H6CDD123789 | 65.79 | 16.38 | 92.52 | 41.63 | 81.46 | 24.61 | 107.58 | 48.36 |
H7CDD1234678-1234 | 66.58 | 16.77 | 87.98 | 37.25 | 79.74 | 23.51 | 103.61 | 44.80 |
H7CDD1234678-678 | 61.58 | 10.21 | 88.25 | 36.38 | 79.08 | 24.54 | 100.77 | 44.92 |
OCDD12346789 | 69.48 | 17.44 | 91.59 | 38.43 | 82.16 | 24.48 | 107.05 | 46.03 |
MM+ | Ecomplex (1) | EvdWcomplex (1) | Eperturbed (1) | EvdWperturbed (1) | Ecomplex (2) | EvdWcomplex (2) | Eperturbed (2) | EvdWperturbed (2) |
---|---|---|---|---|---|---|---|---|
TCDD2378 | 54.04 | 11.07 | 77.98 | 34.39 | 76.40 | 24.75 | 93.43 | 40.70 |
PCDD12378-123 | 58.66 | 15.88 | 80.37 | 35.51 | 72.15 | 18.61 | 90.11 | 34.21 |
PCDD12378-78 | 55.33 | 10.29 | 81.59 | 35.02 | 74.94 | 25.27 | 95.63 | 42.38 |
H6CDD123478-1234 | 64.47 | 18.87 | 84.53 | 35.60 | 80.69 | 27.01 | 100.38 | 43.54 |
H6CDD123478-78 | 57.79 | 10.64 | 84.90 | 36.80 | 81.95 | 27.50 | 99.99 | 43.45 |
H6CDD123678 | 69.16 | 18.90 | 92.32 | 41.50 | 84.23 | 27.02 | 107.46 | 48.54 |
H6CDD123789 | 74.42 | 27.62 | 90.60 | 41.75 | 80.21 | 23.61 | 103.20 | 43.73 |
H7CDD1234678-1234 | 66.17 | 17.00 | 88.74 | 38.03 | 79.55 | 24.34 | 102.83 | 44.74 |
H7CDD1234678-678 | 64.32 | 13.89 | 90.18 | 37.77 | 79.97 | 23.30 | 104.23 | 44.82 |
OCDD12346789 | 69.04 | 16.93 | 93.03 | 39.02 | 80.56 | 23.31 | 104.23 | 40.82 |
OPLS | Ecomplex (1) | EvdWcomplex (1) | Eperturbed (1) | EvdWperturbed (1) | Ecomplex (2) | EvdWcomplex (2) | Eperturbed (2) | EvdWperturbed (2) |
---|---|---|---|---|---|---|---|---|
TCDD2378 | 52.72 | −41.72 | 85.95 | −8.49 | 77.97 | −32.22 | 100.39 | −9.80 |
PCDD12378-123 | 58.95 | −37.93 | 87.18 | −9.69 | 76.95 | −33.64 | 100.46 | −10.13 |
PCDD12378-78 | 57.34 | −38.31 | 86.87 | −8.78 | 74.63 | −37.65 | 103.77 | −8.51 |
H6CDD123478-1234 | 59.19 | −37.29 | 87.20 | −9.39 | 74.43 | −35.77 | 103.38 | −6.82 |
H6CDD123478-78 | 56.33 | −39.99 | 86.96 | −9.39 | 76.36 | −36.89 | 107.98 | −5.27 |
H6CDD123678 | 53.50 | −43.28 | 87.62 | −9.15 | 73.72 | −36.66 | 101.55 | −8.83 |
H6CDD123789 | 52.50 | −43.02 | 86.38 | −9.15 | 74.85 | −34.63 | 105.06 | −4.42 |
H7CDD1234678-1234 | 56.78 | −41.52 | 88.17 | −10.13 | 75.83 | −37.60 | 105.20 | −8.23 |
H7CDD1234678-678 | 52.71 | −44.75 | 87.87 | −9.59 | 73.28 | −37.60 | 101.88 | −9.01 |
OCDD12346789 | 56.96 | −42.90 | 89.10 | −10.77 | 72.39 | −37.64 | 105.19 | −4.84 |
OPLS | Ecomplex (1) | EvdWcomplex (1) | Eperturbed (1) | EvdWperturbed (1) | Ecomplex (2) | EvdWcomplex (2) | Eperturbed (2) | EvdWperturbed (2) |
---|---|---|---|---|---|---|---|---|
TCDD2378 | 56.07 | −39.07 | 86.67 | −8.47 | 81.46 | −27.05 | 100.29 | −8.22 |
PCDD12378-123 | 57.97 | −38.71 | 87.36 | −9.33 | 80.82 | −30.40 | 101.85 | −9.37 |
PCDD12378-78 | 52.58 | −40.34 | 84.66 | −8.26 | 74.70 | −32.03 | 102.61 | −4.11 |
H6CDD123478-1234 | 59.18 | −11.31 | 84.77 | −13.66 | 80.36 | −29.02 | 104.26 | −5.12 |
H6CDD123478-78 | 56.33 | −39.99 | 85.66 | −9.17 | 55.41 | −39.42 | 85.66 | −9.17 |
H6CDD123678 | 60.61 | −33.65 | 85.03 | −9.22 | 76.10 | −33.67 | 104.20 | −5.57 |
H6CDD123789 | 57.38 | −38.27 | 86.25 | −9.41 | 82.23 | −27.11 | 104.68 | −4.66 |
H7CDD1234678-1234 | 61.63 | −32.62 | 85.05 | −9.19 | 78.77 | −30.61 | 100.61 | −8.77 |
H7CDD1234678-678 | 58.81 | −37.93 | 86.96 | −9.77 | 82.36 | −27.65 | 105.04 | −4.97 |
OCDD12346789 | 61.42 | −33.35 | 85.17 | −9.60 | 78.81 | −34.37 | 96.69 | −16.49 |
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Ghetu, M.-C.; Virgolici, M.; Tirsoaga, A.; Stanculescu, I. Molecular Modelling of Polychlorinated Dibenzo-p-Dioxins Non-Covalent Interactions with β and γ-Cyclodextrins. Int. J. Mol. Sci. 2023, 24, 13214. https://doi.org/10.3390/ijms241713214
Ghetu M-C, Virgolici M, Tirsoaga A, Stanculescu I. Molecular Modelling of Polychlorinated Dibenzo-p-Dioxins Non-Covalent Interactions with β and γ-Cyclodextrins. International Journal of Molecular Sciences. 2023; 24(17):13214. https://doi.org/10.3390/ijms241713214
Chicago/Turabian StyleGhetu, Maria-Cristina, Marian Virgolici, Alina Tirsoaga, and Ioana Stanculescu. 2023. "Molecular Modelling of Polychlorinated Dibenzo-p-Dioxins Non-Covalent Interactions with β and γ-Cyclodextrins" International Journal of Molecular Sciences 24, no. 17: 13214. https://doi.org/10.3390/ijms241713214