Prediction of the melting points of fatty acids from computed molecular descriptors: a quantitative structure-property relationship study.


:The aim of these works present in this paper consisted in the development and evaluation of quantitative structure property models (QSPR) for the prediction of the melting points of a series constituted by 62 fatty acids. The best multilinear regressions method (MLR) is used to develop models for the prediction of the melting points. The descriptors of the model are selected among an extended set of more than 500 descriptors (constitutional, topological, geometric, quantum chemical and thermodynamic descriptors). Applicability domains were defined and the predictive power was determined using a set of validations The QSPR models are established using the BMLR method implemented in CODESSA software, It turns out that the best QSPR model (R(2)=0.948, R(adj)(2)=0.936, SD=0.940 and F-test=190.90) is obtained with five molecular descriptors.


Chem Phys Lipids


Guendouzi A,Mekelleche SM




Has Abstract


2012-01-01 00:00:00














  • Surface plasmon resonance in protein-membrane interactions.

    abstract::Surface plasmon resonance (SPR) has become one of the most important techniques for studying macromolecular interactions. The most obvious advantages of SPR over other techniques are: direct and rapid determination of association and dissociation rates of binding process, no need for labelling of protein or lipids, an...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章,评审


    authors: Besenicar M,Macek P,Lakey JH,Anderluh G

    更新日期:2006-06-01 00:00:00

  • Iron-catalyzed reaction products of alpha-tocopherol with 1-palmitoyl-2-linoleoyl-3-sn-phosphatidylcholine (13S)-hydroperoxide.

    abstract::Alpha-tocopherol was reacted with 1-palmitoyl-2-[(9Z,11E)-(S)-13-hydroperoxy-9,11-octadecadienoyl]-3-sn-phosphatidylcholine (13-PLPC-OOH) in the presence of a lipid-soluble iron chelate, Fe(III) acetylacetonate, in methanol at 37 degrees C. The reaction product was isolated and identified as a mixture of 1-palmitoyl-2...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Yamauchi R,Ozaki K,Shimoyamada M,Kato K

    更新日期:2002-02-01 00:00:00

  • Interaction of the interdigitated DPPG or DPPG/DMPC bilayer with human erythrocyte band 3: differential scanning calorimetry and fluorescence studies.

    abstract::Human erythrocyte band 3 reconstituted into phospholipid vesicles has been used for studying the interaction of interdigitated lipid bilayer with an integral membrane protein. The interdigitated gel phase in DPPG/band 3 or DPPG/DMPC/band 3 systems was induced with polymyxin B (PMB) or Tris+. The phase transitions of t...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Wang PY,Lu JZ,Chen JW,Hwang F

    更新日期:1994-03-01 00:00:00

  • Polymorphic phospholipid phase transitions as tools to understand peptide-lipid interactions.

    abstract::The effect of peptides on bilayer----non-bilayer phase transitions can be used as a tool to investigate the molecular aspects of peptide-lipid interactions. In this contribution the action on membranes of the peptide antibiotic gramicidin A and the bee venom component melittin are compared. Although the known structur...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章,评审


    authors: Tournois H,de Kruijff B

    更新日期:1991-03-01 00:00:00

  • Infrared spectroscopy of glycolipids.

    abstract::The application of infrared spectroscopy to the physicochemical characterization of glycolipids as biologically important membrane constituents is described. In this contribution, the analysis of diacyl- and sphingosine-based (cerebroside, ganglioside) oligosaccharides and the class of lipid A-anchored lipooligo- and ...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章,评审


    authors: Brandenburg K,Seydel U

    更新日期:1998-11-01 00:00:00

  • Bile acid signaling after an oral glucose tolerance test.

    abstract::Monitoring bile acids as signal molecules in combination with a bile acid synthesis marker and the FXR regulator fibroblast growth factor 19 (FGF19), this study addresses significant postprandial changes. The efficacy of the different pathways to regulate bile acid synthesis through short heterodimer partner (SHP) dep...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Matysik S,Martin J,Bala M,Scherer M,Schäffler A,Schmitz G

    更新日期:2011-09-01 00:00:00

  • The total synthesis of 2-O-arachidonoyl-1-O-stearoyl-sn-glycero-3-phosphocholine-1,3,1'-(13)C3 and -2,1'-(13)C2 by a novel chemoenzymatic method.

    abstract::2-O-Arachidonoyl-1-O-stearoyl-sn-glycero-3-phosphocholine was synthesized with carbon-13 enrichment of the three glycerol carbons and the carbonyl of the stearoyl group. Phospholipase A(2) was utilized to give optically pure lyso-PC, and only 3% acyl migration occurred during reacylation with arachidonic acid anhydrid...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Duclos RI Jr

    更新日期:2010-01-01 00:00:00

  • Structural polymorphism of hydrated ether-linked dimyristyl maltoside and melibioside.

    abstract::The structural polymorphism of two selected disaccharide glycolipids with a maltose (DMMA) and a melibiose (DMME) carbohydrate headgroup linked to dimyristyl alkyl chains were investigated by FTIR-spectroscopy, differential scanning calorimetry (DSC), small-angle X-ray scattering (SAXS) and film-balance measurements. ...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Garidel P,Howe J,Milkereit G,Rössle M,Linser S,Sven Gerber,Willumeit R,Gutsmann T,Vill V,Brandenburg K

    更新日期:2008-01-01 00:00:00

  • Vitamin E - phosphatidylethanolamine interactions in mixed membranes with sphingomyelin: Studies by 2H NMR.

    abstract::Among the structurally diverse collection of lipids that comprise the membrane lipidome, polyunsaturated phospholipids are particularly vulnerable to oxidation. The role of α-tocopherol (vitamin E) is to protect this influential class of membrane phospholipid from oxidative damage. Whether lipid-lipid interactions pla...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Cavazos AT,Kinnun JJ,Williams JA,Wassall SR

    更新日期:2020-09-01 00:00:00

  • Molecular rheology of neuronal membranes explored using a molecular rotor: Implications for receptor function.

    abstract::The role of membrane cholesterol as a crucial regulator in the structure and function of membrane proteins and receptors is well documented. However, there is a lack of consensus on the mechanism for such regulation. We have previously shown that the function of an important neuronal receptor, the serotonin1A receptor...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Pal S,Chakraborty H,Bandari S,Yahioglu G,Suhling K,Chattopadhyay A

    更新日期:2016-03-01 00:00:00

  • Inhibitors of sterol synthesis. Synthesis and spectral properties of 3 beta-hydroxy-5 alpha-cholestan-15-one and its 17 beta-epimer and their effects on 3-hydroxy-3-methylglutaryl coenzyme A reductase activity.

    abstract::3 beta-Hydroxy-5 alpha-cholestan-15-one (2a) and its 14 beta-epimer 2b were prepared from 3 beta-acetoxy-5 alpha-cholest-8(14)-ene (3). Hydroboration of 3 at 45-50 degrees C gave a mixture of 5 alpha,14 alpha-cholestane-3 beta,15 alpha-diol and 5 alpha,14 beta-cholestane-3 beta,15 beta-diol, which were separated on si...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Siddiqui AU,Wilson WK,Parish EJ,Gerst N,Pinkerton FD,Schroepfer GJ Jr

    更新日期:1994-10-20 00:00:00

  • Insights into the molecular basis for fatty acyl specificities of lipases from Geotrichum candidum and Candida rugosa.

    abstract::Despite immense progress in our comprehension of lipase structure and function during the past decade, the basis for lipase acyl specificities has remained poorly understood. This review summarizes some recent advances in the understanding at the molecular-level of substrate acyl recognition by two members in a group ...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章,评审


    authors: Holmquist M

    更新日期:1998-06-01 00:00:00

  • Liquid chromatography-tandem mass spectrometry of phosphatidylserine advanced glycated end products.

    abstract::Phosphatidylserine (PS) is an aminophospholipid that is prone to glycation. In oxidative conditions, glycated PS may lead to the formation of Amadori compounds and advanced glycated end products (AGEs), which are known to accumulate in diabetic patients. Nevertheless, there have been no studies that identified product...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Maciel E,da Silva RN,Simões C,Melo T,Ferreira R,Domingues P,Domingues MR

    更新日期:2013-09-01 00:00:00

  • Impact of the long chain omega-acylceramides on the stratum corneum lipid nanostructure. Part 1: Thermotropic phase behaviour of CER[EOS] and CER[EOP] studied using X-ray powder diffraction and FT-Raman spectroscopy.

    abstract::The stratum corneum (SC), the outermost layer of the mammalian skin, is the main skin barrier. Ceramides (CERs) as the major constituent of the SC lipid matrix are of particular interest. At the moment, 11 classes of CERs are identified, but the effect of each single ceramide species is still not known. Therefore in t...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Kessner D,Brezesinski G,Funari SS,Dobner B,Neubert RH

    更新日期:2010-01-01 00:00:00

  • Poly (vinyl pyrrolidone)-lipid based hybrid nanoparticles for anti viral drug delivery.

    abstract::Zidovudine (AZT) is an antiviral drug with moderate solubility in water. It has limited application due to its short half life in vivo and consequent requirement for frequent administrations. To solve this problem, zidovudine loaded polyvinylpyrrolidone (PVP)/stearic acid (SA)-polyethylene glycol (PEG) nanoparticles (...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Joshy KS,Snigdha S,Anne G,Nandakumar K,Laly A P,Sabu T

    更新日期:2018-01-01 00:00:00

  • Cationic lipids for gene delivery: many players, one goal.

    abstract::Lipid-based carriers represent the most widely used alternative to viral vectors for gene expression and gene silencing purposes. This class of non-viral vectors is particularly attractive for their ease of synthesis and chemical modifications to endow them with desirable properties. Despite combinatorial approaches h...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章,评审


    authors: Ponti F,Campolungo M,Melchiori C,Bono N,Candiani G

    更新日期:2021-01-08 00:00:00

  • Investigation of the biophysical properties of a fluorescently modified ceramide-1-phosphate.

    abstract::Ceramide-1-phosphate (C1P) is an important signaling sphingolipid and a metabolite of ceramide. C1P contains an anionic phosphomonoester head group and has been shown to regulate physiological and pathophysiological processes such as cell proliferation, inflammation, apoptosis, phagocytosis, and macrophage chemotaxis....

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Shirey CM,Ward KE,Stahelin RV

    更新日期:2016-10-01 00:00:00

  • Analysis of phospholipid molecular species by liquid chromatography--atmospheric pressure chemical ionisation mass spectrometry of diacylglycerol nicotinates.

    abstract::A method using liquid chromatography - atmospheric pressure chemical ionisation mass spectrometry was evaluated for determining the molecular species composition of phospholipids (phosphatidylcholines from soybean, egg yolk and bovine liver) after conversion to diacylglycerol nicotinate derivatives. The structures cou...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Dobson G,Deighton N

    更新日期:2001-05-01 00:00:00

  • Arrangement of lipid and protein in human serum high density lipoproteins: a proposed model.

    abstract::Based on size and compositional data, models for the two major density subclasses of human serum high density lipoproteins have been developed. Descriptions of both the surface structure of the high density lipoproteins and the structure of their apolar core regions are integral parts of these models. The surface is d...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Verdery RB,Nichols AV

    更新日期:1975-04-01 00:00:00

  • Synthesis and biological evaluation of novel steroid-modified ether phospholipids.

    abstract::Platelet activating factor is one of the most potent inflammatory ether phospholipid mediators known and structurally modified analogues are of considerable interest as potential therapeutic preparations. Inspired by the proposed structure for a novel endogenous hydroxy-PAF analogue isolated recently from gingival cre...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Karantonis HC,Pitsinos EN,Antonopoulou S,Couladouros EA,Demopoulos CA

    更新日期:2005-12-01 00:00:00

  • Mammalian cardiolipin biosynthesis.

    abstract::Cardiolipin is a major phospholipid in mitochondria and is involved in the generation of cellular energy in the form of ATP. In mammalian and eukaryotic cells it is synthesized via the cytidine-5'-diphosphate-1,2-diacyl-sn-glycerol phosphate pathway. This brief review will describe some of the more recent studies on m...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章,评审


    authors: Mejia EM,Nguyen H,Hatch GM

    更新日期:2014-04-01 00:00:00

  • Inhibitors of sterol synthesis: synthesis and spectral properties of derivatives of 3 beta-hydroxy-25,26,26,26,27,27,27-heptafluoro-5 alpha-cholest-8(14)-en-15-one fluorinated at carbon 7 or carbon 9 and their effects on 3-hydroxy-3-methylglutaryl coenzym

    abstract::As part of a program to prepare delta 8(14)-15-ketosterols that cannot readily be metabolized to cholesterol or side-chain oxygenated species, we have prepared 3 beta-hydroxy-7 alpha-fluoro-5 alpha-cholest-8(14)-en-15-one (VII) and the 9 alpha-hydroxy (IV), 9 alpha-fluoro (VI) and 7 alpha-fluoro (VIII) derivatives of ...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Siddiqui AU,Swaminathan S,Pinkerton FD,Gerst N,Wilson WK,Choi H,Schroephfer GJ Jr

    更新日期:1994-06-24 00:00:00

  • Free-cholesterol loading does not trigger phase separation of the fluorescent sterol dehydroergosterol in the plasma membrane of macrophages.

    abstract::Accumulation of excess non-esterified free cholesterol (FC) in macrophages is a key factor in macrophage death during late stages of atheroslerosis. Raising FC content in macrophages has been shown to trigger Rac activation and actin polymerisation and to inhibit cell migration. Here, the plasma membrane distribution ...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Wüstner D

    更新日期:2008-08-01 00:00:00

  • Synthesis and photochemical properties of PEGylated coumarin-caged ceramides for cell studies.

    abstract::Caged ceramide analogues (C6-, C16-, C18-, C22- and C24-Cer) have been prepared by introducing a hydrophilic coumarin-based cage bearing a short polyethylene glycol (PEG) chain. (6-Bromo-7-mTEGylated-coumarin-4-yl)methyl (Btc) caged ceramide showed efficient photo-uncaging to release the parent ceramide upon direct ex...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Kim YA,Day J,Lirette CA,Costain WJ,Johnston LJ,Bittman R

    更新日期:2016-01-01 00:00:00

  • Properties of lecithin-dodecaprenol macrovesicular bilayer membranes.

    abstract::The ionic transport properties, capacitance and breakdown voltage of bilayer macrovesicles made from lecithin, dodecaprenol and their mixtures have been studied. The electrical measurements showed that polyprenol in lipid bilayers increases membrane permeability and elasticity, and decreases membrane thickness. Some p...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Janas T,Kuczera J,Chojnacki T,Krajewska-Rychlik I

    更新日期:1986-03-01 00:00:00

  • Observation of ganglioside lactone formation with CD spectrometry.

    abstract::Monolactone (NeuAc1-9NeuAc linkage) formation of a ganglioside, GD1b, was observed at 20 degrees C on solutions ranging in concentration from 0.008 to 1.7 mM and in pH from 2 to 8.1, by following the change of ellipicity at 235 nm, where lactonized gangliosides showed a strong Cotton effect. The lactonization was foun...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Tsuda M,Terabayashi T,Kawanishi Y

    更新日期:1994-03-31 00:00:00

  • Molecular interactions of peptides with phospholipid vesicle membranes as studied by fluorescence correlation spectroscopy.

    abstract::Interactions of the peptides melittin and magainin with phospholipid vesicle membranes have been studied using fluorescence correlation spectroscopy. Molecular interactions of melittin and magainin with phospholipid membranes are performed in rhodamine-entrapped vesicles (REV) and in rhodamine-labelled phospholipid ve...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Pramanik A,Thyberg P,Rigler R

    更新日期:2000-01-01 00:00:00

  • Antioxidative and prooxidative effects of coumarin derivatives on free radical initiated and photosensitized peroxidation of human low-density lipoprotein.

    abstract::The antioxidative and/or prooxidative activity of 4-methylcoumanrin (MC), 7-hydroxy-4-methylcoumarin (HMC) and 7,8-dihydroxy-4-methylcoumarin (DHMC), respectively, in the peroxidation of human low-density lipoprotein (LDL) has been studied. The peroxidation was initiated either thermally by water-soluble initiator 2,2...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Liu ZQ,Yu W,Liu ZL

    更新日期:1999-12-01 00:00:00

  • Structure of polymerizable lipid bilayers. I--1,2-bis(10,12-tricosadiynoyl)-sn-glycero-3-phosphocholine, a tubule-forming phosphatidylcholine.

    abstract::This report presents the first X-ray diffraction data on diacetylenic phospholipids. The tubule-forming polymerizable lipid, 1,2-bis(10,12-tricosadiynoyl)-sn-glycero-3-phosphocholine (DC8,9PC), was studied by low angle X-ray diffraction from partially dehydrated oriented multibilayers in both polymerized and unpolymer...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Rhodes DG,Blechner SL,Yager P,Schoen PE

    更新日期:1988-11-01 00:00:00

  • Combined force spectroscopy, AFM and calorimetric studies to reveal the nanostructural organization of biomimetic membranes.

    abstract::In this work we studied a binary lipid matrix of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine (POPE) and 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (POPG), a composition that mimics the inner membrane of Escherichia coli. More specifically, liposomes with varying fractions of POPG were analys...

    journal_title:Chemistry and physics of lipids

    pub_type: 杂志文章


    authors: Suárez-Germà C,Morros A,Montero MT,Hernández-Borrell J,Domènech Ò

    更新日期:2014-10-01 00:00:00