Structural analysis of phosphatidyl choline lipids and glycerol precursors
| Autor: | Dennis R. SalahubD.R. Salahub, Sailaja Krishnamurty, Tzonka Mineva, Annick Goursot |
|---|---|
| Přispěvatelé: | Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), Department of Chemistry and Institute of Biocomplexity, University of Calgary |
| Jazyk: | angličtina |
| Rok vydání: | 2009 |
| Předmět: |
0303 health sciences
010304 chemical physics Chemistry Stereochemistry Organic Chemistry Ab initio General Chemistry 01 natural sciences Medicinal chemistry Catalysis Gas phase [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry 03 medical and health sciences chemistry.chemical_compound Phosphatidylcholine 0103 physical sciences Glycerol lipids (amino acids peptides and proteins) Phosphatidyl choline Density functional theory Glycerol 3-phosphate ComputingMilieux_MISCELLANEOUS 030304 developmental biology |
| Zdroj: | Canadian Journal of Chemistry Canadian Journal of Chemistry, NRC Research Press, 2009, 87, pp.1261-1267,. ⟨10.1139/V09-056⟩ |
| ISSN: | 0008-4042 1480-3291 |
| DOI: | 10.1139/V09-056⟩ |
| Popis: | The structures and stabilities of the glycerol (G) and glycerol 3-phosphate (G3P) isomers have been calculated in the gas phase, using an ab initio density functional theory (DFT) method. The different conformational structures are shown to be at the origin of the various phospholipid conformers, except, obviously, for the alkyl chain torsions. The G3P conformations have been examined taking into account the experimental structures of the complexation sites in the glycerol kinase (GK) and glycerol 3-phosphate acyl transferase (G3PAT) enzymes, which correspond to the first and second steps of the “de novo” phospholipid biogenesis, respectively. The conformational analysis of the glycerophosphate skeleton is shown to determine most of the structural characteristics of the phosphatidyl choline lipids, which differ by the length of their diacyl chains, i.e., dilauroyl (DL), dimyristoyl (DM), and dipalmitoyl (DP) phosphatidylcholines (PC). Higher energy conformers with kinks in the acyl chains have been found, in preparation for molecular dynamics studies of the chain melting phase transformation. |
| Databáze: | OpenAIRE |
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