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.
 

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.

http://www.bionmr.com//www.ncbi.nlm....PubMedLink.gif Related Articles 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.

Food Chem. 2021 Jan 01;334:127554

Authors: Zhang S, Dong L, Sun L, Yang Y, Zhang S, Lin S

Abstract
In this study, the targeted regulatory mechanism of pulsed electric field (PEF) was explored for antioxidant activity improvement in four peptides, RGAVIH, RGAVLH, VNAVIH, and VNAVLH, of the pine nut (Pinus koraiensis Sieb. et Zucc). The VNAVLH peptide exhibited the best antioxidant activity and the ?-sheet content decreased to a minimum value at 40*kV/cm. Moreover, the chemical shifts of hydrogen atoms of 2-H Asn and 6-H His shifted to a higher magnetic field. The connectivity between N?H (3.62*ppm) and C?H (8.10*ppm) of 6-His residue disappeared in PEF-treated peptide. Molecule dynamics (MD) simulation verified that the distances of N?(H78)-C?(H80) and H82-O94 increased, whereas -OH and -C?(H83) got closer in histidine residue after applying the electric field force. Therefore, the antioxidant activity enhancement of VNAVLH might due to the targeted regulation of PEF treatment on N?H-C?H and imidazole group in histidine.


PMID: 32711267 [PubMed - indexed for MEDLINE]



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