Use of a combination of the MD simulations and NMR spectroscopy to determine the regulatory mechanism of pulsed electric field (PEF) targeting at C-terminal histidine of VNAVLH

Agrahari, 2018, A profound computational study to prioritize the disease-causing mutations in PRPS1 gene, Metabolic Brain Disease, 33, 589, 10.1007/s11011-017-0121-2 Asset, 1999, Pinus pinaster oil affects lipoprotein metabolism in apolipoprotein E-deficient mice, The Journal of Nutrition, 129, 1972, 10.1093/jn/129.11.1972 Asset, 1999, Effects of Pinus pinaster and Pinus koraiensis seed oil supplementation on lipoprotein metabolism in the rat, Lipids, 34, 39, 10.1007/s11745-999-335-2 Berezin, 2018, Molecular modeling of immersion optical clearing of biological tissues, Journal of Molecular Modeling, 24, 45, 10.1007/s00894-018-3584-0 Buedenbender, 2018, HSQC–TOCSY fingerprinting for prioritization of polyketide-and peptide-producing microbial isolates, Journal of Natural Products, 81, 957, 10.1021/acs.jnatprod.7b01063 Cai, 2013, Functional properties and bioactivities of pine nut (Pinus gerardiana) protein isolates and its enzymatic hydrolysates, Food and Bioprocess Technology, 6, 2109, 10.1007/s11947-012-0885-7 Chandrasekhar, 1988, Molecular conformation of alamethicin in dimethylsulfoxide solution: A two-dimensional nmr study, International Journal of Peptide and Protein Research, 32, 167, 10.1111/j.1399-3011.1988.tb00931.x Chen, 2009, Degradation behaviour of methamidophos and chlorpyrifos in apple juice treated with pulsed electric fields, Food Chemistry, 112, 956, 10.1016/j.foodchem.2008.07.016 Delaglio, 1995, NMRPipe: A multidimensional spectral processing system based on UNIX pipes, Journal of Biomolecular NMR, 6, 277, 10.1007/BF00197809 Gerig, 2016, Examination of trifluoroethanol interactions with Trp-cage through MD simulations and intermolecular nuclear Overhauser effects, The Journal of Physical Chemistry B, 120, 11256, 10.1021/acs.jpcb.6b08430 Guo, 2015, Molecular dynamics simulations to understand LRKK2 mutations in Parkinson, Molecular Simulation, 42, 64, 10.1080/08927022.2015.1008471 Hoon, 2015, Evaluation of the total antioxidant capacity and antioxidant compounds of different solvent extracts of Chilgoza pine nuts (Pinus gerardiana), Journal of Functional Foods, 18, 1014, 10.1016/j.jff.2014.07.009 Hou, 2018, A novel calcium-binding peptide from Antarctic krill protein hydrolysates and identification of binding sites of calcium-peptide complex, Food Chemistry, 243, 389, 10.1016/j.foodchem.2017.09.152 Hughes, 2008, The effect of Korean pine nut oil (PinnoThin™) on food intake, feeding behaviour and appetite: A double-blind placebo-controlled trial, Lipids in Health and Disease, 7, 6, 10.1186/1476-511X-7-6 Jing, 2012, Amino acid composition and antioxidant activities of hydrolysates and peptide fractions from porcine collagen, Ciencia Y Tecnologia De Los Alimentos Internacional, 18, 425 Lin, 2013, Research on the preparation of antioxidant peptides derived from egg white with assisting of high-intensity pulsed electric field, Food Chemistry, 139, 300, 10.1016/j.foodchem.2013.01.048 Lin, 2016, Effect of pulsed electric field (PEF) on structures and antioxidant activity of soybean source peptides-SHCMN, Food Chemistry, 213, 588, 10.1016/j.foodchem.2016.07.017 Lin, 2017, Antioxidant activity improvement of identified pine nut peptides by pulsed electric field (PEF) and the mechanism exploration, Lwt Food Science & Technology, 75, 366, 10.1016/j.lwt.2016.09.017 Lin, 2012, Optimized extraction of calcium malate from eggshell treated by PEF and an absorption assessment in vitro, International Journal of Biological Macromolecules, 50, 1327, 10.1016/j.ijbiomac.2012.03.013 Lin, 2013, Optimized antioxidant peptides fractions preparation and secondary structure analysis by MIR, International Journal of Biological Macromolecules, 59, 151, 10.1016/j.ijbiomac.2013.04.008 Lin, 2017, Decreased quality and off-flavour compound accumulation of 3–10 kDa fraction of pine nut (Pinus koraiensis) peptide during storage, LWT, 84, 23, 10.1016/j.lwt.2017.05.032 Ma, 2018, Relationship between primary structure or spatial conformation and functional activity of antioxidant peptides from Pinctada fucata, Food Chemistry, 264, 108, 10.1016/j.foodchem.2018.05.006 Mielke, 2009, Characterization of protein secondary structure from NMR chemical shifts, Progress in Nuclear Magnetic Resonance Spectroscopy, 54, 141, 10.1016/j.pnmrs.2008.06.002 Morales-de La Peña, 2010, Impact of high intensity pulsed electric field on antioxidant properties and quality parameters of a fruit juice–soymilk beverage in chilled storage, LWT-Food Science and Technology, 43, 872, 10.1016/j.lwt.2010.01.015 Nergiz, 2004, Chemical composition and nutritive value of Pinus pinea L. seeds, Food Chemistry, 86, 365, 10.1016/j.foodchem.2003.09.009 Nguyen, Q. N. N., Schwochert, J., Tantillo, D. J., & Lokey, R. S. (2018). Using 1H and 13C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach. 20(20), 14003. Niu, 2019, Molecular dynamics simulations study of influence of Tyr422Ala mutation on transcriptional enhancer activation domain 4 (TEAD4) and transcription co-activators complexes, Journal of Theoretical Biology, 472, 27, 10.1016/j.jtbi.2019.04.009 Park, 2013, Impact of Korean pine nut oil on weight gain and immune responses in high-fat diet-induced obese mice, Nutrition Research and Practice, 7, 352, 10.4162/nrp.2013.7.5.352 Parvaee, 2019, Role of repulsive forces on self-assembly behavior of amyloid β-peptide (1–40): Molecular dynamics simulation approach, Physica A: Statistical Mechanics and its Applications, 513, 524, 10.1016/j.physa.2018.09.034 Rakesh, 2017, Anti-inflammatory and antioxidant peptide-conjugates: Modulation of activity by charged and hydrophobic residues, International Journal of Peptide Research & Therapeutics Ranjan, 2018, In-silico and in-vitro evaluation of human acetylcholinesterase inhibition by organophosphates, Environmental Toxicology and Pharmacology, 57, 131, 10.1016/j.etap.2017.12.014 Sreerama, 2000, Estimation of protein secondary structure from circular dichroism spectra: Comparison of CONTIN, SELCON, and CDSSTR methods with an expanded reference set, Analytical Biochemistry, 287, 252, 10.1006/abio.2000.4880 Tironi, 2010, Amaranth proteins as a source of antioxidant peptides: Effect of proteolysis, Food Research International, 43, 315, 10.1016/j.foodres.2009.10.001 Van Der Spoel, 2005, GROMACS: Fast, flexible, and free, Journal of Computational Chemistry, 26, 1701, 10.1002/jcc.20291 Vanga, 2015, Effect of thermal and electric field treatment on the conformation of Ara h 6 peanut protein allergen, Innovative Food Science & Emerging Technologies, 30, 79, 10.1016/j.ifset.2015.03.003 Vanga, 2019, Simulations of temperature and pressure unfolding in soy allergen Gly m 4 using molecular modeling, Journal of Agricultural and Food Chemistry, 67, 12547, 10.1021/acs.jafc.9b05140 Wu, 2019, Evaluation and structure–activity relationship analysis of antioxidant shrimp peptides, Food & Function, 10, 5605, 10.1039/C9FO01280J Wu, 2015, Pulsed electric field (PEF)-induced aggregation between lysozyme, ovalbumin and ovotransferrin in multi-protein system, Food Chemistry, 175, 115, 10.1016/j.foodchem.2014.11.136 Yun, 2011, Stability tests on known and misfolded structures with discrete and all atom molecular dynamics simulations, Journal of Molecular Graphics and Modelling, 29, 663, 10.1016/j.jmgm.2010.12.002 Zhang, 2019, Immunomodulatory activity improvement of pine nut peptides by a pulsed electric field and their structure-activity relationships, Journal of Agricultural and Food Chemistry, 67, 3796, 10.1021/acs.jafc.9b00760 Zhang, 2019, Immunomodulatory activity improvement of pine nut peptides by Pulsed Electric Field (PEF) and their structure activity relationships, Journal of Agricultural and Food Chemistry Zhang, 2017, Enhancing the activity of pectinase using pulsed electric field (PEF) treatment, Journal of Food Engineering, 205, 56, 10.1016/j.jfoodeng.2017.02.023 Zhang, 2019, A possible mechanism for enhancing the antioxidant activity by pulsed electric field on pine nut peptide Glutamine-Tryptophan-Phenylalanine-Histidine, Journal of Food Biochemistry, 43 Zhao, 2014, Novel peptide with a specific calcium-binding capacity from whey protein hydrolysate and the possible chelating mode, Journal of Agricultural and Food Chemistry, 62, 10274, 10.1021/jf502412f