Spectroscopic and Molecular Modeling Investigation on the Interaction between Folic Acid and Bovine Lactoferrin from Encapsulation Perspectives
Abstract
:1. Introduction
2. Materials and Methods
2.1. Chemicals
2.2. Preparation of Stock Solutions
2.3. Heat Treatment
2.4. Fluorescence Spectroscopy
2.5. Molecular Modeling Investigations
2.6. Statistical Analysis
3. Results
3.1. Intrinsic Fluorescence Spectra
3.2. Quenching Experiments
3.3. Molecular Modeling Investigation of FA Binding to LF
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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T (°C) | KSV (108 M−1) | Kq (1018 mol−1s−1) | Kb (108 M−1) | n |
---|---|---|---|---|
25 | 0.28 ± 0.01 b | 0.28 ± 0.01 b | 1.68 ± 0.01 a | 1.24 ± 0.13 a |
80 | 0.48 ± 0.03 a | 0.48 ± 0.03 a | 1.67 ± 0.23 a | 1.30 ± 0.02 a |
100 | 0.52 ± 0.01 a | 0.52 ± 0.01 a | 1.66 ± 0.11 a | 1.32 ± 0.08 a |
T (K) | ΔHo (J·mol−1) | ΔSo (J·mol−1K−1) | ΔGo (J·mol−1) | R a |
---|---|---|---|---|
298 | 15.29 ± 1.25 a | 0.47 ± 0.04 | −124.77 ± 21.03 | 0.97 |
353 | −150.62 ± 11.32 | |||
373 | −160.02 ± 16.98 |
Descriptors | Temperature, °C | ||
---|---|---|---|
25 | 80 | 100 | |
Surface descriptors | |||
Total protein surface, Å2 | 30,974.0 | 31,226.3 | 33,964.8 |
Total LF–FA interface area, Å2 | 324.1 | 341.1 | 345.1 |
Amino acids interacting with FA | Ile11, Ser12, Glu15, Ser42, Val57, Thr58, Leu59, Asp60, Arg121, Ser185, Phe190, His253, Gln296, Asp297, Leu298, Leu299 | Ile469, Gly472, Leu473, Phe475, Asn476, Leu589, Ala590, Lys654, Leu661, Glu664, Tyr665, Thr667, Ser668, Asn671 | Arg91, Ile129, Gly130, Thr131, Pro232, His246, Leu247, Ala248, Arg249, Leu320, Gly321, Asn323, Cys405, Gly406 |
Energy descriptors | |||
LF–FA binding energy, kcal/mol | −57.20 | −46.03 | −47.19 |
aVdW, kcal/mol | −24.97 | −20.47 | −22.45 |
rVdW, kcal/mol | 5.59 | 4.24 | 4.86 |
Thermodynamic descriptors | |||
ΔGf, kcal/mol | −604.7 | −602.9 | −594.0 |
ΔGint, kcal/mol | −0.49 | −2.36 | −1.26 |
TΔSdiss, kcal/mol | 0.5 | 0.5 | 0.5 |
ΔGdiss, kcal/mol | −0.9 | 0.1 | −1.1 |
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Aprodu, I.; Dumitrașcu, L.; Râpeanu, G.; Bahrim, G.-E.; Stănciuc, N. Spectroscopic and Molecular Modeling Investigation on the Interaction between Folic Acid and Bovine Lactoferrin from Encapsulation Perspectives. Foods 2020, 9, 744. https://doi.org/10.3390/foods9060744
Aprodu I, Dumitrașcu L, Râpeanu G, Bahrim G-E, Stănciuc N. Spectroscopic and Molecular Modeling Investigation on the Interaction between Folic Acid and Bovine Lactoferrin from Encapsulation Perspectives. Foods. 2020; 9(6):744. https://doi.org/10.3390/foods9060744
Chicago/Turabian StyleAprodu, Iuliana, Loredana Dumitrașcu, Gabriela Râpeanu, Gabriela-Elena Bahrim, and Nicoleta Stănciuc. 2020. "Spectroscopic and Molecular Modeling Investigation on the Interaction between Folic Acid and Bovine Lactoferrin from Encapsulation Perspectives" Foods 9, no. 6: 744. https://doi.org/10.3390/foods9060744