Catalytic Method for Synthesis of Aspirin by a Green,Efficient and Recyclable Solid Acid Catalyst (Preyssler's Anion) at Room Temperature

Synthesis of aspirin at room temperature via O‐acetylation of salicylic acid in the presence of Preyssler type heteropolyacids has been investigated in order to contribute toward clean technology, which is the most important need of the society. All of the catalysts are recyclable and reusable.     

Syntheses of DL-threo-Thiamphenicol via Green Oxidation

IntroductionAqueous hydrogen peroxide is considered to be a“green”oxidant with a high oxidation efficiency due toits low molecular weight,cleanness in the oxidationprocess in which only harmless water is produced,lowcost of production and safe transport…     

Role of resonances in building cross sections: Comparison between the Mittag–Leffler and the T‐matrix Green function expansion approaches

Peaks in collision cross sections are often interpreted as resonances. The complex dilation method, as well as other methods relying on analytic continuation of the scattering formalism, can be used to clarify whether these structures are true resonances in the sense that they are poles of the S‐matrix and the associated Green function. The performance of the Mittag–Leffler expansion and T‐matrix Green function expansion methods are formally and computationally compared. The two methods are applied to two model potentials. Eigenenergies, s‐wave residues, and cross sections are computed with both methods. The resonance contributions to the cross sections are further analyzed by removing the residue contributions from the Mittag–Leffler and Green function expansion sums, respectively. It is suggested that the contribution of a resonance to a cross section should be defined through its S‐matrix residue. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

Nitroarene catalyzed oxidation with sodium percarbonate or sodium perborate as the terminal oxidant

A new catalytic oxidation method for the preparation of aromatic carboxylic acids from methyl aryl ketones is reported. The method is an alternative to the haloform reaction; it is benign and affords the desired product without production of any harmful side products. The catalytic cycle is based on the use of an electron-deficient nitroarene as catalyst with either of the two cheap and green oxidants sodium percarbonate or sodium perborate. The method gives a good yield (87%) and shows excellent selectivity when the model substrate (acetophenone) is oxidized. A series of benzoic acids of industrial interest were prepared by means of this method.     

Green chemistry and sustainability metrics in the pharmaceutical manufacturing sector

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Flow injection spectrophotometric method for chloride determination in natural waters using Hg(SCN)(2) immobilized in epoxy resin

A flow injection (FI) spectrophotometric method was proposed for the determination of chloride ion in natural waters. The determination of chloride was carried out by reaction with Hg(SCN)₂ immobilized in an epoxy resin bead in a solid-phase reactor (SPR) and the thiocyanate ions released were determined spectrophotometrically at 480 nm after complexing reaction with Fe(III). The analytical curve for chloride was linear in the concentration range from 5.6 × 10⁻⁵ to 2.2 × 10⁻⁴ mol l⁻¹ with a detection limit of 1.4 × 10⁻⁵ mol l⁻¹. The relative standard deviation (R.S.D.) was 2.2% for a solution containing 2.2 × 10⁻⁴ mol l⁻¹ (n = 10). The simple manifold allows a routine analytical frequency of 100 determinations per hour. The main advantage of the developed method is the 400% reduction of the Hg waste solution generated when compared to conventional methods for chloride determination based on the same spectrophotometric reaction.     

Three-dimensional quantitative structure-activity relationships of steroid aromatase inhibitors

Summary Inhibition of aromatase, a cytochrome P450 that converts androgens to estrogens, is relevant in the therapeutic control of breast cancer. We investigate this inhibition using a three-dimensional quantitative structure-activity relationship (3D QSAR) method known as Comparative Molecular Field Analysis, CoMFA [Cramer III, R.D. et al., J. Am. Chem. Soc., 110 (1988) 5959]. We analyzed the data for 50 steroid inhibitors [Numazawa, M. et al., J. Med. Chem., 37 (1994) 2198, and references cited therein] assayed against androstenedione on human placental microsomes. An initial CoMFA resulted in a three-component model for log(1/K_i), with an explained variance r² of 0.885, and a cross-validated q² of 0.673. Chemometric studies were performed using GOLPE [Baroni, M. et al., Quant. Struct.-Act. Relatsh., 12 (1993) 9]. The CoMFA/GOLPE model is discussed in terms of robustness, predictivity, explanatory power and simplicity. After randomized exclusion of 25 or 10 compounds (repeated 25 times), the q² for one component was 0.62 and 0.61, respectively, while r² was 0.674. We demonstrate that the predictive r² based on the mean activity (Y_m) of the training set is misleading, while the test set Y_m-based predictive r² index gives a more accurate estimate of external predictivity. Using CoMFA, the observed differences in aromatase inhibition among C6-substituted steroids are rationalized at the atomic level. The CoMFA fields are consistent with known, potent inhibitors of aromatase, not included in the model. When positioned in the same alignment, these compounds have distinct features that overlap with the steric and electrostatic fields obtained in the CoMFA model. The presence of two hydrophobic binding pockets near the aromatase active site is discussed: a steric bulk tolerant one, common for C4, C6-alpha and C7-alpha substitutents, and a smaller one at the C6-beta region.     

The extraction,antioxidant and against β-amyloid induced toxicity of polyphenols from Alsophila spinulosa leaves

Alsophila spinulosa is a tree-like fern, and many evidences suggested that plant polyphenols had the potential therapeutic for Alzheimer s disease (AD). Herein, polyphenols (ASP) was isolated from A. spinulosa leaves and its major constituent were isoorientin and vitexin. ASP displayed excellent antioxidant activity and obvious anti-lipid peroxidation capacity in vitro. ASP improved the survival rate of C. elegans under high temperature by enhancing the antioxidant enzymes activities and decreasing the lipid peroxidation level. Moreover, ASP alleviated β-amyloid (Aβ) induced paralysis and reduced Aβ deposition, decreased reactive oxygen species (ROS) accumulation and improved the level of skn-1 mRNA. In addition, ASP decreased the levels of pdk-1 and akt-1 mRNA in P13K/AKT signaling pathway. In conclusion, ASP may be a potential ingredient for the alleviation of AD.     

Solvent-free microwave extraction of essential oil from aromatic herbs: comparison with conventional hydro-distillation

Solvent-free microwave extraction (SFME) is a combination of microwave heating and dry distillation, performed at atmospheric pressure without added any solvent or water. Isolation and concentration of volatile compounds are performed by a single stage. SFME has been compared with a conventional technique, hydro-distillation (HD), for the extraction of essential oil from three aromatic herbs: basil (Ocimum basilicum L.), garden mint (Mentha crispa L.), and thyme (Thymus vulgaris L.). The essential oils extracted by SFME for 30min were quantitatively (yield) and qualitatively (aromatic profile) similar to those obtained by conventional hydro-distillation for 4.5 h. The SFME method yields an essential oil with higher amounts of more valuable oxygenated compounds, and allows substantial savings of costs, in terms of time, energy and plant material. SFME is a green technology and appears as a good alternative for the extraction of essential oils from aromatic plants.     

Optimisation of physical and mechanical properties of rubber compounds by response surface methodology--Two component modelling using vegetable oil and carbon black

Response surface methodology was used for predicting the optimal composition of vegetable oil and carbon black in rubber compounding. Central composite rotatable design for two variables at five levels was chosen as the experimental design. The data obtained from measurement of properties was fitted as a two variable second order equation and were plotted as contour plots using programme developed in MATLAB v.5. It is observed from the contour plots that the increase in cross-link density caused by the formation of rubber mono-layer from its multi-layer on increasing the carbon black loading upto the central point (50 phr) of experimental region increases 300% modulus and elongation at break and reduces the ultimate properties like tear strength and tensile strength. On the other-hand hardness increases with increase in solid inclusion of carbon black. From the contours it is observed that the addition of vegetable oil upto 2-3 phr, cross-link density increases due to its coupling action leading to increase in hardness and modulus and lowering of ultimate properties like tensile strength and elongation at break. Addition of further amount of vegetable oil shows less coupling and more plasticising effect leading to increase in tear strength, tensile strength and elongation at break and decrease in hardness and 300% modulus.