Quantum mechanical simulations of near-infrared spectra of biomolecules – Long-chain fatty acids

NIR news ◽  
2018 ◽  
Vol 29 (6) ◽  
pp. 13-19 ◽  
Author(s):  
Krzysztof B Beć ◽  
Justyna Grabska
Keyword(s):  
Fatty Acids ◽  
Infrared Spectra ◽  
Near Infrared ◽  
Infrared Region ◽  
Quantum Mechanical ◽  
Long Chain Fatty Acids ◽  
Near Infrared Spectra ◽  
Technical Article ◽  
Long Chain ◽  
Chain Fatty Acids

Exact and in-depth interpretation of near-infrared spectra has often appeared problematic in any case stepping beyond the simplest molecules. The inherent complexity of near-infrared spectra due to the abundance of combination modes and the resulting extensive band overlay frequently limits our comprehension of the spectral bands to vague wavenumber regions in which certain modes likely appear. Coincidently, quantum mechanical simulation of spectra which could offer momentous support in solving such problems has rather been rare in the case of near-infrared region due to practical limitations. Recent years have seen a trending development of accurate and affordable methods of near-infrared spectra simulation. A trend in modelling increasingly complex molecules can be noticed reaching even fairly large biomolecules. In this technical article we overview the most recent accomplishments in the field on the example of long-chain fatty acids and their cyclic dimers, which extend beyond 100 atoms.

Cholesteryl Esters of Long-Chain Fatty Acids. Infrared Spectra and Separation by Paper Chromatography

1958 ◽  
Vol 30 (9) ◽  
pp. 1466-1470 ◽  
Author(s):  
J. A. Labarrere ◽  
J. R. Chipault ◽  
W. O. Lundberg
Keyword(s):  
Fatty Acids ◽  
Paper Chromatography ◽  
Infrared Spectra ◽  
Cholesteryl Esters ◽  
Long Chain Fatty Acids ◽  
Long Chain ◽  
Chain Fatty Acids

scholarly journals Differential Effects of Fatty Acid Saturation and Chain Length on NASH in Juvenile Iberian Pigs

2020 ◽  
Vol 4 (Supplement_2) ◽  
pp. 682-682 ◽  
Author(s):  
Kayla Dillard ◽  
Morgan Coffin ◽  
Gabriella Hernandez ◽  
Victoria Smith ◽  
Catherine Johnson ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Body Weight ◽  
Fatty Acid ◽  
Liver Injury ◽  
Olive Oil ◽  
Coconut Oil ◽  
Long Chain Fatty Acids ◽  
Medium Chain ◽  
Long Chain ◽  
Chain Fatty Acids

Abstract Objectives Non-alcoholic fatty liver disease (NAFLD) represents the major cause of pediatric chronic liver pathology in the United States. The objective of this study was to compare the relative effect of inclusion of isocaloric amounts of saturated medium-chain fatty acids (hydrogenated coconut oil), saturated long-chain fatty acids (lard) and unsaturated long-chain fatty acids (olive oil) on endpoints of NAFLD and insulin resistance. Methods Thirty-eight 15-d-old Iberian pigs were fed 1 of 4 diets containing (g/kg body weight × d) 1) control (CON; n = 8): 0 g fructose, 10.5 g fat, and 187 kcal metabolizable energy (ME), 2) lard (LAR; n = 10): 21.6 g fructose, 17.1 g fat (100% lard) and 299 kcal ME, 3) hydrogenated coconut oil (COCO; n = 10): 21.6 g fructose, 16.9 g fat (42.5% lard and 57.5% coconut oil) and 299 kcal ME, and 4) olive oil (OLV, n = 10): 21.6 g fructose, 17.1 g fat (43.5% lard and 56.5% olive oil) and 299 kcal ME, for 9 consecutive weeks. Body weight was recorded every 3 d. Serum markers of liver injury and dyslipidemia were measured on d 60 at 2 h post feeding, with all other serum measures assessed on d 70. Liver tissue was collected on d 70 for histology, triacylglyceride (TG) quantification, and metabolomics analysis. Results Tissue histology indicated the presence of steatosis in LAR, COCO and OLV compared with CON (P ≤ 0.001), with a further increase in in non-alcoholic steatohepatitis (NASH) in OLV and COCO compared with LAR (P ≤ 0.01). Alanine and aspartate aminotransferases were higher in COCO and OLV (P ≤ 0.01) than CON. All treatment groups had lower liver concentrations of methyl donor's choline and betaine versus CON, while bile acids were differentially changed (P ≤ 0.05). COCO had higher levels of TGs with less carbons (Total carbons < 52) than all other groups (P ≤ 0.05). Several long-chain acylcarnitines involved in fat oxidation were higher in OLV versus all other groups (P ≤ 0.05). Conclusions Inclusion of fats enriched in medium-chain saturated and long-chain unsaturated fatty acids in a high-fructose high-fat diet increased liver injury, compared with fats with a long-chain saturated fatty acid profile. Further research is required to investigate the mechanisms causing this difference in physiological response to these dietary fat sources. Funding Sources ARI, AcornSeekers.

Long chain fatty acids can form aggregates and affect the membrane integrity

2021 ◽  
Vol 204 ◽  
pp. 111795
Author(s):  
Gulen Melike Demirbolat ◽  
Goknil Pelin Coskun ◽  
Omer Erdogan ◽  
Ozge Cevik
Keyword(s):  
Fatty Acids ◽  
Membrane Integrity ◽  
Long Chain Fatty Acids ◽  
Long Chain ◽  
Chain Fatty Acids

Drug discovery for X‐linked adrenoleukodystrophy: An unbiased screen for compounds that lower very long‐chain fatty acids

2021 ◽  
Author(s):  
Ann B. Moser ◽  
Yanqiu Liu ◽  
Xiaohai Shi ◽  
Ulrike Schrifl ◽  
Shandi Hiebler ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Drug Discovery ◽  
Long Chain Fatty Acids ◽  
Long Chain ◽  
Chain Fatty Acids

scholarly journals Ca2+/Calmodulin-independent Activation of Calcineurin fromDictyosteliumby Unsaturated Long Chain Fatty Acids

1999 ◽  
Vol 274 (53) ◽  
pp. 37821-37826 ◽  
Author(s):  
Ursula Kessen ◽  
Ralph Schaloske ◽  
Annette Aichem ◽  
Rupert Mutzel
Keyword(s):  
Fatty Acids ◽  
Long Chain Fatty Acids ◽  
Long Chain ◽  
Chain Fatty Acids
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