Displaying publications 41 - 60 of 188 in total

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  1. Fulltext Crystallization and preliminary X-ray crystallographic analysis of a thermostable organic solvent-tolerant lipase from Bacillus sp. strain 42
    Khusaini MS, Rahman RN, Mohamad Ali MS, Leow TC, Basri M, Salleh AB
    Acta Crystallogr Sect F Struct Biol Cryst Commun, 2011 Mar 01;67(Pt 3):401-3.
    PMID: 21393852 DOI: 10.1107/S1744309111002028
    An organic solvent-tolerant lipase from Bacillus sp. strain 42 was crystallized using the capillary-tube method. The purpose of studying this enzyme was in order to better understand its folding and to characterize its properties in organic solvents. By initially solving its structure in the native state, further studies on protein-solvent interactions could be performed. X-ray data were collected at 2.0 Å resolution using an in-house diffractometer. The estimated crystal dimensions were 0.09×0.19×0.08 mm. The crystal belonged to the monoclinic space group C2, with unit-cell parameters a=117.41, b=80.85, c=99.44 Å, β=96.40°.
    Matched MeSH terms: Solvents/chemistry*
  2. Fulltext Bioassay-Guided extraction of andrographis paniculata for intervention of in-vitro prostate cancer progression in metabolic syndrome environment
    Idris MKH, Hasham R, Ismail HF
    Daru, 2022 Dec;30(2):253-272.
    PMID: 35922691 DOI: 10.1007/s40199-021-00414-8
    BACKGROUND: Metabolic syndrome (MetS) is a risk factor for prostate cancer (PCa) progression. Thus, this life-threatening disease demands a proactive treatment strategy. Andrographis paniculata (AP) is a promising candidate with various medicinal properties. However, the bioactivity of AP is influenced by its processing conditions especially the extraction solvent.

    OBJECTIVE: In the present study, bioassay-guided screening technique was employed to identify the best AP extract in the management of MetS, PCa, and MetS-PCa co-disease in vitro.

    METHODS: Five AP extracts by different solvent systems; APE1 (aqueous), APE2 (absolute methanol), APE3 (absolute ethanol), APE4 (40% methanol), and APE5 (60% ethanol) were screened through their phytochemical profile, in-vitro anti-cancer, anti-obese, and anti-hyperglycemic properties. The best extract was further tested for its potential in MetS-induced PCa progression.

    RESULTS: APE2 contained the highest andrographolide (1.34 ± 0.05 mg/mL) and total phenolic content (8.85 ± 0.63 GAE/gDW). However, APE3 has the highest flavonoid content (11.52 ± 0.80 RE/gDW). APE2 was also a good scavenger of DPPH radicals (EC50 = 397.0 µg/mL). In cell-based assays, among all extracts, APE2 exhibited the highest antiproliferative activity (IC50 = 57.5 ± 11.8 µg/mL) on DU145 cancer cell line as well as on its migration activity. In in-vitro anti-obese study, all extracts significantly reduced lipid formation in 3T3-L1 cells. The highest insulin-sensitizing and -mimicking actions were exerted by both APE2 and APE3. Taken together, APE2 showed collectively good activity in the inhibition of PCa progression and MetS manifestation in vitro, compared to other extracts. Therefore, APE2 was further investigated for its potential to intervene DU145 progression induced with leptin (10-100 ng/mL) and adipocyte conditioned media (CM) (10% v/v). Interestingly, APE2 significantly diminished the progression of the cancer cell that has been pre-treated with leptin and CM through cell cycle arrest at S phase and induction of cell death.

    CONCLUSION: In conclusion, AP extracts rich with andrographolide has the potential to be used as an alternative to ameliorate PCa progression induced by factors highly expressed in MetS.

    Matched MeSH terms: Solvents/chemistry
  3. Fulltext Sustainable strategies for using natural extracts in smart food packaging
    Sheibani S, Jafarzadeh S, Qazanfarzadeh Z, Osadee Wijekoon MMJ, Mohd Rozalli NH, Mohammadi Nafchi A
    Int J Biol Macromol, 2024 May;267(Pt 1):131537.
    PMID: 38608975 DOI: 10.1016/j.ijbiomac.2024.131537
    The growing demand for sustainable and eco-friendly food packaging has prompted research on innovative solutions to environmental and consumer health issues. To enhance the properties of smart packaging, the incorporation of bioactive compounds derived from various natural sources has attracted considerable interest because of their functional properties, including antioxidant and antimicrobial effects. However, extracting these compounds from natural sources poses challenges because of their complex chemical structures and low concentrations. Traditional extraction methods are often environmentally harmful, expensive and time-consuming. Thus, green extraction techniques have emerged as promising alternatives, offering sustainable and eco-friendly approaches that minimise the use of hazardous solvents and reduce environmental impact. This review explores cutting-edge research on the green extraction of bioactive compounds and their incorporation into smart packaging systems in the last 10 years. Then, an overview of bioactive compounds, green extraction techniques, integrated techniques, green extraction solvents and their application in smart packaging was provided, and the impact of bioactive compounds incorporated in smart packaging on the shelf lives of food products was explored. Furthermore, it highlights the challenges and opportunities within this field and presents recommendations for future research, aiming to contribute to the advancement of sustainable and efficient smart packaging solutions.
    Matched MeSH terms: Solvents/chemistry
  4. Biobased natural deep eutectic system as versatile solvents: Structure, interaction and advanced applications
    Usmani Z, Sharma M, Tripathi M, Lukk T, Karpichev Y, Gathergood N, et al.
    Sci Total Environ, 2023 Jul 10;881:163002.
    PMID: 37003333 DOI: 10.1016/j.scitotenv.2023.163002
    The increasing emphasis on the development of green replacements to traditional organic solvents and ionic liquids (ILs) can be attributed to the rising concerns over human health and detrimental impacts of conventional solvents towards the environment. A new generation of solvents inspired by nature and extracted from plant bioresources has evolved over the last few years, and are referred to as natural deep eutectic solvents (NADES). NADES are mixtures of natural constituents like sugars, polyalcohols, sugar-based alcohols, amino acids and organic acids. Interest in NADES has exponentially grown over the last eight years, which is evident from an upsurge in the number of research projects undertaken. NADES are highly biocompatible as they can be biosynthesized and metabolized by nearly all living organisms. These solvents pose several noteworthy advantages, such as easy synthesis, tuneable physico-chemical properties, low toxicity, high biodegradability, solute sustainability and stabilization and low melting point. Research on the applicability of NADES in diverse areas is gaining momentum, which includes as - media for chemical and enzymatic reactions; extraction media for essential oils; anti-inflammatory and antimicrobial agent; extraction of bioactive composites; as chromatographic media; preservatives for labile compounds and in drug synthesis. This review gives a complete overview of the properties, biodegradability and toxicity of NADES which we propose can assist in further knowledge generation on their significance in biological systems and usage in green and sustainable chemistry. Information on applications of NADES in biomedical, therapeutic and pharma-biotechnology fields is also highlighted in the current article along with the recent progress and future perspectives in novel applications of NADES.
    Matched MeSH terms: Solvents/chemistry
  5. Fulltext Solvent Dependence of the Rheological Properties in Hydrogel Magnetorheological Plastomer
    Hapipi NM, Mazlan SA, Ubaidillah U, Abdul Aziz SA, Ahmad Khairi MH, Nordin NA, et al.
    Int J Mol Sci, 2020 Mar 05;21(5).
    PMID: 32151055 DOI: 10.3390/ijms21051793
    Chemically crosslinked hydrogel magnetorheological (MR) plastomer (MRP) embedded with carbonyl iron particles (CIPs) exhibits excellent magnetic performance (MR effect) in the presence of external stimuli especially magnetic field. However, oxidation and desiccation in hydrogel MRP due to a large amount of water content as a dispersing phase would limit its usage for long-term applications, especially in industrial engineering. In this study, different solvents such as dimethyl sulfoxide (DMSO) are also used to prepare polyvinyl alcohol (PVA) hydrogel MRP. Thus, to understand the dynamic viscoelastic properties of hydrogel MRP, three different samples with different solvents: water, DMSO, and their binary mixtures (DMSO/water) were prepared and systematically carried out using the oscillatory shear. The outcomes demonstrate that the PVA hydrogel MRP prepared from precursor gel with water shows the highest MR effect of 15,544% among the PVA hydrogel MRPs. However, the samples exhibit less stability and tend to oxidise after a month. Meanwhile, the samples with binary mixtures (DMSO/water) show an acceptable MR effect of 11,024% with good stability and no CIPs oxidation. Otherwise, the sample with DMSO has the lowest MR effect of 7049% and less stable compared to the binary solvent samples. This confirms that the utilisation of DMSO as a new solvent affects the rheological properties and stability of the samples.
    Matched MeSH terms: Solvents/chemistry*
  6. Fulltext Application of supercritical antisolvent method in drug encapsulation: a review
    Kalani M, Yunus R
    Int J Nanomedicine, 2011;6:1429-42.
    PMID: 21796245 DOI: 10.2147/IJN.S19021
    The review focuses on the application of supercritical fluids as antisolvents in the pharmaceutical field and demonstrates the supercritical antisolvent method in the use of drug encapsulation. The main factors for choosing the solvent and biodegradable polymer to produce fine particles to ensure effective drug delivery are emphasized and the effect of polymer structure on drug encapsulation is illustrated. The review also demonstrates the drug release mechanism and polymeric controlled release system, and discusses the effects of the various conditions in the process, such as pressure, temperature, concentration, chemical compositions (organic solvents, drug, and biodegradable polymer), nozzle geometry, CO(2) flow rate, and the liquid phase flow rate on particle size and its distribution.
    Matched MeSH terms: Solvents/chemistry
  7. Fulltext A review of the modern principles and applications of solid-phase extraction techniques in chromatographic analysis
    Badawy MEI, El-Nouby MAM, Kimani PK, Lim LW, Rabea EI
    Anal Sci, 2022 Dec;38(12):1457-1487.
    PMID: 36198988 DOI: 10.1007/s44211-022-00190-8
    Analytical processes involving sample preparation, separation, and quantifying analytes in complex mixtures are indispensable in modern-day analysis. Each step is crucial to enriching correct and informative results. Therefore, sample preparation is the critical factor that determines both the accuracy and the time consumption of a sample analysis process. Recently, several promising sample preparation approaches have been made available with environmentally friendly technologies with high performance. As a result of its many advantages, solid-phase extraction (SPE) is practiced in many different fields in addition to the traditional methods. The SPE is an alternative method to liquid-liquid extraction (LLE), which eliminates several disadvantages, including many organic solvents, a lengthy operation time and numerous steps, potential sources of error, and high costs. SPE advanced sorbent technology reorients with various functions depending on the structure of extraction sorbents, including reversed-phase, normal-phase, cation exchange, anion exchange, and mixed-mode. In addition, the commercial SPE systems are disposable. Still, with the continual developments, the restricted access materials (RAM) and molecular imprinted polymers (MIP) are fabricated to be active reusable extraction cartridges. This review will discuss all the theoretical and practical principles of the SPE techniques, focusing on packing materials, different forms, and performing factors in recent and future advances. The information about novel methodological and instrumental solutions in relation to different variants of SPE techniques, solid-phase microextraction (SPME), in-tube solid-phase microextraction (IT-SPME), and magnetic solid-phase extraction (MSPE) is presented. The integration of SPE with analytical chromatographic techniques such as LC and GC is also indicated. Furthermore, the applications of these techniques are discussed in detail along with their advantages in analyzing pharmaceuticals, biological samples, natural compounds, pesticides, and environmental pollutants, as well as foods and beverages.
    Matched MeSH terms: Solvents/chemistry
  8. Fulltext Solvent Extraction and Identification of Active Anticariogenic Metabolites in Piper cubeba L. through ¹H-NMR-Based Metabolomics Approach
    Raja Mazlan RNA, Rukayadi Y, Maulidiani M, Ismail IS
    Molecules, 2018 Jul 16;23(7).
    PMID: 30012946 DOI: 10.3390/molecules23071730
    The aim of this study was to determine the effects of different solvents for extraction, liquid⁻liquid partition, and concentrations of extracts and fractions of Piper cubeba L. on anticariogenic; antibacterial and anti-inflammatory activity against oral bacteria. Furthermore, ¹H-Nuclear Magnetic Resonance (NMR) coupled with multivariate data analysis (MVDA) was applied to discriminate between the extracts and fractions and examine the metabolites that correlate to the bioactivities. All tested bacteria were susceptible to Piper cubeba L. extracts and fractions. Different solvents extraction, liquid⁻liquid partition and concentrations of extracts and fractions have partially influenced the antibacterial activity. MTT assay showed that P. cubeba L. extracts and fractions were not toxic to RAW 264.7 cells at selected concentrations. Anti-inflammatory activity evaluated by nitric oxide (NO) production in lipopolysaccharide (LPS) stimulated cells showed a reduction in NO production in cells treated with P. cubeba L. extracts and fractions, compared to those without treatment. Twelve putative metabolites have been identified, which are (1) cubebin, (2) yatein, (3) hinokinin, (4) dihydrocubebin, (5) dihydroclusin, (6) cubebinin, (7) magnosalin, (8) p-cymene, (9) piperidine, (10) cubebol, (11) d-germacrene and (12) ledol. Different extraction and liquid⁻liquid partition solvents caused separation in principal component analysis (PCA) models. The partial least squares (PLS) models showed that higher anticariogenic activity was related more to the polar solvents, despite some of the active metabolites also present in the non-polar solvents. Hence, P. cubeba L. extracts and fractions exhibited antibacterial and anti-inflammatory activity and have potential to be developed as the anticariogenic agent.
    Matched MeSH terms: Solvents/chemistry*
  9. Water as Dual-Function Plasticizer and Cosolvent in Gel Electrolytes for Dye-Sensitized Solar Cells
    Goh ZL, Farhana NK, Kamarulazam F, Pershaanaa M, Bashir S, Ramesh K, et al.
    Macromol Rapid Commun, 2025 Jan;46(2):e2400481.
    PMID: 39405501 DOI: 10.1002/marc.202400481
    This study presents a novel approach to developing eco-friendly dye-sensitized solar cells (DSSCs) using natural and renewable materials for gel polymer electrolytes (GPEs), reducing reliance on unsustainable solvents. Water is added to polar aprotic solvents, specifically ethylene carbonate/propylene carbonate (EC/PC), across various mass fractions (0:100 to 100:0). An amphiphilic hydroxypropyl cellulose (HPC) natural polymer is employed to formulate GPEs within this water-EC/PC cosolvent system, achieving successful gelation up to 50:50 mass fractions. Incorporating water reduced the gel strength and viscosity of the GPEs. Water acted as a plasticizer, enhancing the polymer chains mobility, and creating a more flexible and permeable structure. This increased ion diffusion coefficients and ion mobility, resulting in a maximum ionic conductivity of 18.17 mS cm-1. The highest efficiency achieved in DSSCs using these GPEs is 5.81%, with elevated short-circuit current density and reduced recombination losses. However, some compositions experienced syneresis, affecting their stability. The GPE with a 40:60 mass fraction exhibited superior long-term stability because it is free from syneresis, though it achieved a lower efficiency (4.83%), making it the best-performing sample. This work demonstrates the feasibility and benefits of using gel polymer electrolytes in an aqueous system, improving DSSC efficiency and sustainability.
    Matched MeSH terms: Solvents/chemistry
  10. Assessment of dispersive liquid-liquid microextraction conditions for gas chromatography time-of-flight mass spectrometry identification of organic compounds in honey
    Moniruzzaman M, Rodríguez I, Rodríguez-Cabo T, Cela R, Sulaiman SA, Gan SH
    J Chromatogr A, 2014 Nov 14;1368:26-36.
    PMID: 25441341 DOI: 10.1016/j.chroma.2014.09.057
    The suitability of the dispersive liquid-liquid microextraction (DLLME) technique for gas chromatography (GC) characterization of minor organic compounds in honey samples is evaluated. Under optimized conditions, samples were pre-treated by liquid-liquid extraction with acetonitrile followed by DLLME using carbon tetrachloride (CCl4, 0.075 mL) as extractant. The yielded settled phase was analyzed by GC using high resolution time-of-flight (TOF) mass spectrometry (MS). The whole sample preparation process is completed in approximately 10 min, with a total consumption of organic solvents below 4 mL, relative standard deviations lower than 12% and with more than 70 organic compounds, displaying linear retention index in the range from 990 to 2900, identified in the obtained extracts. In comparison with HS SPME extraction, higher peak intensities were attained for most volatile and semi-volatile compounds amenable to both extraction techniques. Furthermore, other species such as highly polar and water soluble benzene acids, long chain fatty acids, esters and flavonoids, which are difficult to concentrate by HS SPME, could be identified in DLLME extracts. Some of the compounds identified in DLLME extracts have been proposed as useful for samples classification and/or they are recognized as markers of honeys from certain geographic areas.
    Matched MeSH terms: Solvents/chemistry
  11. Effect of solvents on the extraction of natural pigments and adsorption onto TiO2 for dye-sensitized solar cell applications
    Al-Alwani MA, Mohamad AB, Kadhum AA, Ludin NA
    Spectrochim Acta A Mol Biomol Spectrosc, 2015 Mar 5;138:130-7.
    PMID: 25483560 DOI: 10.1016/j.saa.2014.11.018
    Nine solvents, namely, n-hexane, ethanol, acetonitrile, chloroform, ethyl-ether, ethyl-acetate, petroleum ether, n-butyl alcohol, and methanol were used to extract natural dyes from Cordyline fruticosa, Pandannus amaryllifolius and Hylocereus polyrhizus. To improve the adsorption of dyes onto the TiO2 particles, betalain and chlorophyll dyes were mixed with methanol or ethanol and water at various ratios. The adsorption of the dyes mixed with titanium dioxide (TiO2) was also observed. The highest adsorption of the C.fruticosa dye mixed with TiO2 was achieved at ratio 3:1 of methanol: water. The highest adsorption of P.amaryllifolius dye mixed with TiO2 was observed at 2:1 of ethanol: water. H.polyrhizus dye extracted by water and mixed with TiO2 demonstrated the highest adsorption among the solvents. All extracted dye was adsorbed onto the surface of TiO2 based on Fourier Transform Infrared Spectroscopy (FTIR) analysis. The inhibition of crystallinity of TiO2 was likewise investigated by X-ray analysis. The morphological properties and composition of dyes were analyzed via SEM and EDX.
    Matched MeSH terms: Solvents/chemistry*
  12. Effect of cation type, alkyl chain length, adsorbate size on adsorption kinetics and isotherms of bromide ionic liquids from aqueous solutions onto microporous fabric and granulated activated carbons
    Hassan S, Duclaux L, Lévêque JM, Reinert L, Farooq A, Yasin T
    J Environ Manage, 2014 Nov 1;144:108-17.
    PMID: 24929502 DOI: 10.1016/j.jenvman.2014.05.005
    The adsorption from aqueous solution of imidazolium, pyrrolidinium and pyridinium based bromide ionic liquids (ILs) having different alkyl chain lengths was investigated on two types of microporous activated carbons: a fabric and a granulated one, well characterized in terms of surface chemistry by "Boehm" titrations and pH of point of zero charge measurements and of porosity by N2 adsorption at 77 K and CO2 adsorption at 273 K. The influence of cation type, alkyl chain length and adsorbate size on the adsorption properties was analyzed by studying kinetics and isotherms of eight different ILs using conductivity measurements. Equilibrium studies were carried out at different temperatures in the range [25-55 °C]. The incorporation of ILs on the AC porosity was studied by N2 adsorption-desorption measurements at 77 K. The experimental adsorption isotherms data showed a good correlation with the Langmuir model. Thermodynamic studies indicated that the adsorption of ILs onto activated carbons was an exothermic process, and that the removal efficiency increased with increase in alkyl chain length, due to the increase in hydrophobicity of long chain ILs cations determined with the evolution of the calculated octanol-water constant (Kow). The negative values of free energies indicated that adsorption of ILs with long chain lengths having hydrophobic cations was more spontaneous at the investigated temperatures.
    Matched MeSH terms: Solvents/chemistry*
  13. Sequential hollow-fiber liquid phase microextraction for the determination of rosiglitazone and metformin hydrochloride (anti-diabetic drugs) in biological fluids
    Ben-Hander GM, Makahleh A, Saad B, Saleh MI, Cheng KW
    Talanta, 2015 Jan;131:590-6.
    PMID: 25281145 DOI: 10.1016/j.talanta.2014.08.037
    A new analytical method for the simultaneous determination of the antidiabetic drugs rosiglitazone (ROS) and metformin hydrochloride (MH) with marked differences in their affinity towards organic solvents (log P of 2.4 and -1.43, respectively) was developed. Prior to the HPLC separation, the drugs were subjected to a sequential hollow fiber liquid phase microextraction (HF-LPME) procedure. Two sequential HF-LPME approaches were considered, the preferred one involves the use of two vials containing solution mixtures for the extraction of ROS (vial 1) and MH (vial 2), respectively, but using the same fiber and acceptor phase. Important parameters that affect the extraction efficiency such as extracting solvent, donor phase conditions, HCl concentration, agitation, extraction time, addition of salt, etc. were studied. Under the optimum conditions, good enrichment factors (EF, 471 and 86.6 for ROS and MH, respectively) were achieved. Calibration curves were linear over the range 1-500 (r(2)=0.998) and 5-2500 ng mL(-1) (r(2)=0.999) for ROS and MH, respectively. The relative standard deviation values (RSD%) for six replicates were below 8.4%. Detection and quantitation limits based on S/N ratio of 3 and 10 were 0.12, 1.0 and 0.36, 3.0 ng mL(-1) for ROS and MH, respectively. The proposed method is simple, sensitive and opens up new opportunities for the microextraction of analytes with contrasting properties.
    Matched MeSH terms: Solvents/chemistry
  14. Phytosterols and their extraction from various plant matrices using supercritical carbon dioxide: a review
    Uddin MS, Sarker MZ, Ferdosh S, Akanda MJ, Easmin MS, Bt Shamsudin SH, et al.
    J Sci Food Agric, 2015 May;95(7):1385-94.
    PMID: 25048690 DOI: 10.1002/jsfa.6833
    Phytosterols provide important health benefits: in particular, the lowering of cholesterol. From environmental and commercial points of view, the most appropriate technique has been searched for extracting phytosterols from plant matrices. As a green technology, supercritical fluid extraction (SFE) using carbon dioxide (CO2) is widely used to extract bioactive compounds from different plant matrices. Several studies have been performed to extract phytosterols using supercritical CO2 (SC-CO2) and this technology has clearly offered potential advantages over conventional extraction methods. However, the efficiency of SFE technology fully relies on the processing parameters, chemistry of interest compounds, nature of the plant matrices and expertise of handling. This review covers SFE technology with particular reference to phytosterol extraction using SC-CO2. Moreover, the chemistry of phytosterols, properties of supercritical fluids (SFs) and the applied experimental designs have been discussed for better understanding of phytosterol solubility in SC-CO2.
    Matched MeSH terms: Solvents/chemistry*
  15. Enhancing the various solvent extraction method via microwave irradiation for extraction of lipids from marine microalgae in biodiesel production
    Teo CL, Idris A
    Bioresour Technol, 2014 Nov;171:477-81.
    PMID: 25201293 DOI: 10.1016/j.biortech.2014.08.024
    The types of microalgae strains and the method used in lipid extraction have become crucial factors which influence the productivity of crude oil. In this paper, Nannochloropsis sp. and Tetraselmis sp. were chosen as the strains and four different methods were used to extract the lipids: Hara and Radin, Folch, Chen and Bligh and Dyer. These methods were performed by using conventional heating and microwave irradiation methods. Results revealed that highest lipid yield from the different species was obtained using different extraction methods; both under microwave irradiation. The lipid yield for Tetraselmis sp. and Nannochloropsis sp. was highest when Hara and Radin (8.19%), and Folch (8.47%) methods were used respectively under microwave irradiation. The lipids extracted were then transesterified to biodiesel and the quality of the biodiesel was analyzed using the gas chromatography.
    Matched MeSH terms: Solvents/chemistry
  16. Does cation break the cyano bond? A critical evaluation of nitrile-cation interaction
    Woi PM, Bakar MA, Rosli AN, Lee VS, Ahmad MR, Zain S, et al.
    J Mol Model, 2014 May;20(5):2219.
    PMID: 24770548 DOI: 10.1007/s00894-014-2219-3
    DFT and G4 results reveal that cations display the following trends in imparting its positive charge to acrylonitrile; H⁺ > Li⁺ > Na⁺ > K⁺ for group I and Be²⁺ > Mg²⁺ > Ca²⁺ for group II. Solvation by water molecules and interaction with cation make the cyano bond more polarized and exhibits ketene-imine character. Bond order in nitrile-cation complexes has been predicted based on the s character of the covalent bond orbitals. Mulliken, CHELPG, and NPA charges are in good agreement in predicting positive charge buildup and GIAO nuclear deshileding on C1. G4 enthalpies show that Mg²⁺ is more strongly bound to acrylonitrile than to acetonitrile by 3 kcal mol⁻¹, and the proton affinity of the former is higher by 0.8 kcal mol⁻¹. G4 enthalpies of reductions support prior experimental observation that metalated conjugated nitriles show enhanced reactivity toward weak nucleophiles to afford Michael addition products.
    Matched MeSH terms: Solvents/chemistry
  17. An insight into structure and stability of DNA in ionic liquids from molecular dynamics simulation and experimental studies
    Jumbri K, Abdul Rahman MB, Abdulmalek E, Ahmad H, Micaelo NM
    Phys Chem Chem Phys, 2014 Jul 21;16(27):14036-46.
    PMID: 24901033 DOI: 10.1039/c4cp01159g
    Molecular dynamics simulation and biophysical analysis were employed to reveal the characteristics and the influence of ionic liquids (ILs) on the structural properties of DNA. Both computational and experimental evidence indicate that DNA retains its native B-conformation in ILs. Simulation data show that the hydration shells around the DNA phosphate group were the main criteria for DNA stabilization in this ionic media. Stronger hydration shells reduce the binding ability of ILs' cations to the DNA phosphate group, thus destabilizing the DNA. The simulation results also indicated that the DNA structure maintains its duplex conformation when solvated by ILs at different temperatures up to 373.15 K. The result further suggests that the thermal stability of DNA at high temperatures is related to the solvent thermodynamics, especially entropy and enthalpy of water. All the molecular simulation results were consistent with the experimental findings. The understanding of the properties of IL-DNA could be used as a basis for future development of specific ILs for nucleic acid technology.
    Matched MeSH terms: Solvents/chemistry
  18. Bionanocomposites of regenerated cellulose/zeolite prepared using environmentally benign ionic liquid solvent
    Soheilmoghaddam M, Wahit MU, Tuck Whye W, Ibrahim Akos N, Heidar Pour R, Ali Yussuf A
    Carbohydr Polym, 2014 Jun 15;106:326-34.
    PMID: 24721086 DOI: 10.1016/j.carbpol.2014.02.085
    Bionanocomposite films based on regenerated cellulose (RC) and incorporated with zeolite at different concentrations were fabricated by dissolving cellulose in 1-ethyl-3-methylimidazolium chloride (EMIMCl) ionic liquid using a simple green method. The interactions between the zeolite and the cellulose matrix were confirmed by Fourier transform infrared spectra. Mechanical properties of the nanocomposite films significantly improved as compared with the pure regenerated cellulose film, without the loss of extensibility. Zeolite incorporation enhanced the thermal stability and char yield of the nanocomposites. The scanning electron microscopy and transmission electron microscopy showed that zeolite was uniformly dispersed in the regenerated cellulose matrix. In vitro cytotoxicity test demonstrated that both RC and RC/zeolite nanocomposite films are cytocompatible. These results indicate that the prepared nanocomposites have potential applications in biodegradable packaging, membranes and biomedical areas.
    Matched MeSH terms: Solvents/chemistry
  19. Two-dimensional correlation infrared spectroscopy applied to analyzing and identifying the extracts of Baeckea frutescens medicinal materials
    Adib AM, Jamaludin F, Kiong LS, Hashim N, Abdullah Z
    J Pharm Biomed Anal, 2014 Aug 5;96:104-10.
    PMID: 24727283 DOI: 10.1016/j.jpba.2014.03.022
    Baeckea frutescens or locally known as Cucur atap is used as antibacterial, antidysentery, antipyretic and diuretic agent. In Malaysia and Indonesia, they are used as an ingredient of the traditional medicine given to mothers during confinement. A three-steps infra-red (IR) macro-fingerprinting method combining conventional IR spectra, and the secondary derivative spectra with two dimensional infrared correlation spectroscopy (2D-IR) have been proved to be effective methods to examine a complicated mixture such as herbal medicines. This study investigated the feasibility of employing multi-steps IR spectroscopy in order to study the main constituents of B. frutescens and its different extracts (extracted by chloroform, ethyl acetate, methanol and aqueous in turn). The findings indicated that FT-IR and 2D-IR can provide many holistic variation rules of chemical constituents. The structural information of the samples indicated that B. frutescens and its extracts contain a large amount of flavonoids, since some characteristic absorption peaks of flavonoids, such as ∼1600cm(-1), ∼1500cm(-1), ∼1450cm(-1), and ∼1270cm(-1) can be observed. The macroscopical fingerprint characters of FT-IR and 2D-IR spectra can not only provide the information of main chemical constituents in medicinal materials and their different extracts, but also compare the components differences among the similar samples. In conclusion, the multi-steps IR macro-fingerprint method is rapid, effective, visual and accurate for pharmaceutical research.
    Matched MeSH terms: Solvents/chemistry
  20. A DFT analyses for molecular structure, electronic state and spectroscopic property of a dithiolene tungsten carbonyl complex
    Arifin K, Daud WR, Kassim MB
    Spectrochim Acta A Mol Biomol Spectrosc, 2014 Apr 24;124:375-82.
    PMID: 24508875 DOI: 10.1016/j.saa.2013.12.107
    Bis(dithiolene) tungsten carbonyl complex, W(S2C2Ph2)2(CO)2 was successfully synthesized and the structure, frontier molecular orbital and optical properties of the complex were investigated theoretically using density functional theory calculations. The investigation started with a molecular structure construction, followed by an optimization of the structural geometry using generalized-gradient approximation (GGA) in a double numeric plus polarization (DNP) basis set at three different functional calculation approaches. Vibrational frequency analysis was used to confirm the optimized geometry of two possible conformations of [W(S2C2Ph2)2(CO)2], which showed distorted octahedral geometry. Electronic structure and optical characterization were done on the ground states. Metal to ligand and ligand to metal charge transfer were dominant in this system.
    Matched MeSH terms: Solvents/chemistry
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