Francisco Torrens

Quantitative Structure-Antioxidant Activity Models of Isoflavonoids: A Theoretical Study

Seventeen isoflavonoids from isoflavone, isoflavanone and isoflavan classes are selected from Dalbergia parviflora. The ChEMBL database is representative from these molecules, most of which result highly drug-like. Binary rules appear risky for the selection of compounds with high antioxidant capacity in complementary xanthine/xanthine oxidase, ORAC, and DPPH model assays. Isoflavonoid structure-activity analysis shows the most important properties (log P, log D, pKa, QED, PSA, NH + OH ≈ HBD, N + O ≈ HBA). Some descriptors (PSA, HBD) are detected as more important than others (size measure Mw, HBA). Linear and nonlinear models of antioxidant potency are obtained. Weak nonlinear relationships appear between log P, etc. and antioxidant activity. The different capacity trends for the three complementary assays are explained. Isoflavonoids potency depends on the chemical form that determines their solubility. Results from isoflavonoids analysis will be useful for activity prediction of new sets of flavones and to design drugs with antioxidant capacity, which will prove beneficial for health with implications for antiageing therapy.

Resonance in Interacting Induced-Dipole Polarizing Force Fields: Application to Force-Field Derivatives

The Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via the fields of their induced dipoles. The use of additive values for atom polarizabilities gives poor results, in some cases leading to artificial predictions of absorption bands. The molecular polarizability of methane and its derivative are computed. The agreement with experimental mean molecular polarizabilities is within 1–5%. A hypothesis is indispensable for a suitable representation of polarizability derivative.

Molecular Classification of Pesticides Including Persistent Organic Pollutants, Phenylurea and Sulphonylurea Herbicides

Pesticide residues in wine were analyzed by liquid chromatography–tandem mass spectrometry. Retentions are modelled by structure–property relationships. Bioplastic evolution is an evolutionary perspective conjugating effect of acquired characters and evolutionary indeterminacy–morphological determination–natural selection principles; its application to design co-ordination index barely improves correlations. Fractal dimensions and partition coefficient differentiate pesticides. Classification algorithms are based on information entropy and its production. Pesticides allow a structural classification by nonplanarity, and number of O, S, N and Cl atoms and cycles; different behaviours depend on number of cycles. The novelty of the approach is that the structural parameters are related to retentions. Classification algorithms are based on information entropy. When applying procedures to moderate-sized sets, excessive results appear compatible with data suffering a combinatorial explosion. However, equipartition conjecture selects criterion resulting from classification between hierarchical trees. Information entropy permits classifying compounds agreeing with principal component analyses. Periodic classification shows that pesticides in the same group present similar properties; those also in equal period, maximum resemblance. The advantage of the classification is to predict the retentions for molecules not included in the categorization. Classification extends to phenyl/sulphonylureas and the application will be to predict their retentions.

Molecular diversity classification via information theory: A review

Complexity definitions introduce context dependence. Molecular diversity is reviewed focusing on information theory. Compound set is viewed as static microstate collection registering information about environment. Method tends to oversample remote feature space and produce unbalanced designs. Results show limitation and provide rationale for failure. Affinity includes traverse ease via chreodes to effector. Lag results because of time/concentration needed for drug to displace transmitter molecules from chreodes. Molecules unfit for system are excluded from effector not fitting chreode patterns. Enzyme catalytic products leave active site at faster rate via chreodes minimizing delay of diffusioncontrolled rate limitation. Interdisciplinary research in systems biology promises insights into life, evolution and disease organizational principles. Complex disorders represent umbrella terms for collections of conditions caused by rare, recent mutations in any of large number of genes.

From Asia to Mediterranean: Soya bean, Spanish legumes and commercial Soya Bean principal component, cluster and meta analyses

This study was conducted to determine the effect of storage period on whole and low-fat pasteurized cow milk. Milk samples packaged in plastic containers were collected from four factories and stored in temperature 4°C for 1, 3 and 8 days of production. The samples were analyzed chemically for Acidity as lactic acid% & pH, and microbiologically for bacterial counts, yeasts & mold counts, coliform counts, Staphylococcus aureus and salmonella. The significant difference was conducted at (p≤0.05).The results showed that acidity of milk increased in all whole-fat milk samples during 3 & 8 day of storage comparing to 1 day. Sample (2-A) was the highest value of acidity with mean and standard deviation (0.14±0.035), the lowest value for pH (6.70±0.012), and the highest value for bacterial counts (6.0 × 104). Also, the results showed that the acidity increase in all low-fat milk samples during 3 & 8 day of storage comparing to 1 day. Sample (3-B) was the highest (0.14±0.035) in acidity, lowest pH (6.68±0.017), and more bacterial counts (7.0 × 107). Yeast & mold counts in some milk samples was less than < 10 and Zero in others. Coliform counts, Staphylococcus aureus and salmonella were Zero in all samples. This study suggests that storage period has a strong influence on the quality of whole and low-fat pasteurized milk, and it is recommended to consume milk on the 1 day of storage. [Ebtehal Abdulaziz AlTamim. Effect of Storage Period on Microbiological Quality of Whole and Low-fat Pasteurized Cow Milk. Nat Sci 2013;11(11):29-34]. (ISSN: 1545-0740). http://www.sciencepub.net/nature. 6F manufacturers have been challenged to provide better convenient and integral foods for consumers’ demands. In normal case, home meals are prepared in the order of purchase of materials, pretreatment, cooking and arrangement. The most advantage of the HMR is to lessen burden to prepare the home meals. The materials of HMR is pretreated and mildly cooked prior to packaging, it reduces overall cooking time greater than normal home meals. Main difference of HMR with normal chilled or frozen foods are its freshness. Nevertheless, the HMR is a processed food, hence losses in physicochemical and sensorial properties as well as nutrition are inevitable. HMR is consisted of various materials of which physical properties are varying depending on types and compositions. Uniform pretreatment of raw materials cannot guarantee the overall quality of the HMR. In the present study, best pretreatment conditions were evaluated to minimize or to improve quality characteristics of vegetable-type HMR. Selected and washed vegetables were blanched by boiling in water, superheated steaming and frying with varying time. Physicochemical properties of the materials were assessed to optimize the best condition. Consequently, this study demonstrated that all materials had different optimal conditions, and the conditions were closely depending on the applied pretreatment methods.T olfactory receptors (ORs) are the largest G-protein coupled receptor gene superfamily. Recent studies demonstrated that ORs are also ectopically expressed in non-olfactory organs including metabolically active tissues, however, their biological functions in non-olfactory tissues are largely unknown. In this study, we investigated the metabolic role of OR1A1 in cultured hepatocytes. OR1A1 was moderately but significantly expressed in HepG2 cells assessed with RT-PCR, immunoblotting analysis, and fluorescence-activated cell sorter analysis. Activation of OR1A1 in cells stimulated by (-)-carvone, a known OR1A1 ligand, increased cAMP but not intracellular calcium concentrations, thus induced PKA activity and subsequently phosphorylated CREB. The gene and protein expressions of PPAR-γ and the expression of its target gene and key enzyme in triglyceride synthesis, mitochondrial glycerol-3-phosphate acyltransferase, were downregulated. Suppression of PPAR-γ was mediated by upregulation of HES-1, a CREB responsive PPAR-γ co-repressor. Interestingly, the intracellular triglyceride levels and lipid accumulation were significantly reduced in cells stimulated with (-)-carvone and OR1A1 knockdown with siRNA diminished these effects of (-)-carvone. These results indicate that OR1A1 is expressed in hepatocytes, may play function as a non-redundant receptor to regulate cAMP-PKA signaling axis, thus modulates hepatic triglyceride metabolism.T effect of black-colored rice ethanolic extract (BRE) that contains high levels of phytochemicals and anthocyanins on osteogenesis and adipogenesis in cultured cells. The stimulation of C3H10T1/2-derived the mesenchymal stem cells (MSC) cells with BRE stimulation induced the expression of osteoblastic gene prograMS including ALP and osterix, thus enhanced cellular mineralization, however, lipogenic gene expressions were significantly suppressed with reduced cellular lipid accumulations. In 3T3L1 adipocytes, similar inhibitory effects of BRE on adipogenesis were confirmed with downregulation of PPARγ, aP2, C/EBPα, and lipoprotein lipase. Stimulation of MSC with BRE induced Wnt3a and β-catenin expressions thus downregulated GSK-3β in C3H10T1/2 cells. These suggest that BRE promotes osteogenesis while inhibiting adipogenesis by induction of Wnt signaling pathway.T use of vegetal oils and oilseeds at smoked and heat treated meat product manufacture contributes to the improvement of their nutritional value. Intake of essential fatty acids (ω:3) and of fat soluble vitamins (E; A) has been evaluated in regard to lipid profile optimization and total antioxidant capacity assessment of the functional fat soluble vitamins in the meat product. Fatty acid composition has been assessed by H1NMR in g/100g fat, vitamin E content as α-tocopherol in mg/100g fat, vitamin A content as β-caroten in mg/100g fat, total antioxidant capacity (AC) in nmol Trolox/g fat, peroxide value (PV) in meq/1Kg fat. The study assessed the antioxidant potential of the natural ingredients on the lipid oxidation degree during meat product storage. Medical research has demonstrated the role of lipid oxidation compounds on the onset of non-communicable diseases. The results of this study are used to determine the amount of antioxidants, from natural sources, required in order to achieve product preservation.