Displaying publications 41 - 60 of 797 in total

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  1. Sani FA, Heidelberg T, Hashim R, Farhanullah
    Colloids Surf B Biointerfaces, 2012 Sep 1;97:196-200.
    PMID: 22609603 DOI: 10.1016/j.colsurfb.2012.03.030
    A series of glucose based surfactants varying in chain length and anomeric configuration were synthesized and investigated on their surfactant properties. The synthesis applied glycosylation of propargyl alcohol followed by cycloaddition with alkyl azides in CLICK chemistry fashion. This approach enables a homogeneous coupling of hydrophilic unprotected sugars and hydrophobic paraffin components in low molecular weight alcohols without solvent side reactions, as commonly found for APGs. The combination of alcohols as inert medium with practically quantitative coupling of the surfactant domains avoids particularly hydrophobic contaminations of the surfactant, thus providing access to pure surfactants. ATGs with chain lengths up to 12 carbons exhibit Krafft points below room temperature and no cloud points were detected. The values for the CMC of ATGs with 12 carbon alkyl chains and above were in good agreement with those of corresponding alkyl glucosides. However, lower homologues exhibited significantly smaller CMCs, and the trend of the CMC upon the chain length did not match common surfactant behavior. This deviation may be related to the triazole that links the two surfactant domains.
    Matched MeSH terms: Molecular Structure
  2. Akter N, Radiman S, Mohamed F, Rahman IA, Reza MI
    Sci Rep, 2011;1:71.
    PMID: 22355590 DOI: 10.1038/srep00071
    The phase behaviour of a system composed of amino acid-based surfactant (sodium N-lauroylsarcosinate hydrate), 1-decanol and deionised water was investigated for vesicle formation. Changing the molar ratio of the amphiphiles, two important aggregate structures were observed in the aqueous corner of the phase diagram. Two different sizes of microemulsions were found at two amphiphile-water boundaries. A stable single vesicle lobe was found for 1∶2 molar ratios in 92 wt% water with vesicles approximately 100 nm in size and with high zeta potential value. Structural variation arises due to the reduction of electrostatic repulsions among the ionic headgroups of the surfactants and the hydration forces due to adsorbed water onto monolayer's. The balance of these two forces determines the aggregate structures. Analysis was followed by the molecular geometrical structure. These findings may have implications for the development of drug delivery systems for cancer treatments, as well as cosmetic and food formulations.
    Matched MeSH terms: Molecular Structure
  3. Tan SJ, Lim KH, Subramaniam G, Kam TS
    Phytochemistry, 2013 Jan;85:194-202.
    PMID: 22995929 DOI: 10.1016/j.phytochem.2012.08.016
    Nine bisindole alkaloids, comprising four belonging to the macroline-sarpagine group, and five belonging to the macroline-pleiocarpamine group, were isolated from the stem-bark extracts of Alstonia angustifolia (Apocynacea). Their structures were established using NMR and MS analyses.
    Matched MeSH terms: Molecular Structure
  4. Basar NB, Liu H, Negi D, Sirat HM, Morris GA, Thomas EJ
    Org Biomol Chem, 2012 Mar 7;10(9):1743-5.
    PMID: 22274635 DOI: 10.1039/c2ob06906g
    The stereoselective reaction of an allyl bromide with an aldehyde mediated by a low valency bismuth species was the key reaction in stereoselective syntheses of (4S,6R,8R,10S,16S)- and (4S,6R,8R,10S,16R)-4,6,8,10,16-pentamethyldocosanes. (13)C NMR data for these compounds confirmed that the cuticular hydrocarbon isolated from the cane beetle Antitrogus parvulus was the (4S,6R,8R,10S,16S)-stereoisomer.
    Matched MeSH terms: Molecular Structure
  5. Aminimoghadamfarouj N, Nematollahi A, Wiart C
    J Asian Nat Prod Res, 2011 May;13(5):465-76.
    PMID: 21534046 DOI: 10.1080/10286020.2011.570265
    One of the rich sources of lead compounds is the Angiosperms. Many of these lead compounds are useful medicines naturally, whereas others have been used as the basis for synthetic agents. These are potent and effective compounds, which have been obtained from plants, including anti-cancer (cytotoxic) agents, anti-malaria (anti-protozoal) agents, and anti-bacterial agents. Today, the number of plant families that have been extensively studied is relatively very few and the vast majorities have not been studied at all. The Annonaceae is the largest family in the order Magnoliales. It includes tropical trees, bushes, and climbers, which are often used as traditional remedies in Southeast Asia. Members of the Annonaceae have the particularity to elaborate a broad spectrum of natural products that have displayed anti-bacterial, anti-fungal, and anti-protozoal effects and have been used for the treatment of medical conditions, such as skin diseases, intestinal worms, inflammation of the eyes, HIV, and cancer. These special effects and the vast range of variation in potent compounds make the Annonaceae unique from other similar families in the Magnoliales and the Angiosperms in general. This paper attempts to summarize some important information and discusses a series of hypotheses about the effects of Annonaceae compounds.
    Matched MeSH terms: Molecular Structure
  6. Ahmad N, Ramsch R, Esquena J, Solans C, Tajuddin HA, Hashim R
    Langmuir, 2012 Feb 7;28(5):2395-403.
    PMID: 22168405 DOI: 10.1021/la203736b
    Synthetic branched-chain glycolipids have become of great interest in biomimicking research, since they provide a suitable alternative for natural glycolipids, which are difficult to extract from natural resources. Therefore, branched-chain glycolipids obtained by direct syntheses are of utmost interest. In this work, two new branched-chain glycolipids are presented, namely, 2-hexyldecyl β(α)-D-glucoside (2-HDG) and 2-hexyldecyl β(α)-D-maltoside (2-HDM) based on glucose and maltose, respectively. The self-assembly properties of these glycolipids have been studied, observing the phase behavior under thermotropic and lyotropic conditions. Due to their amphiphilic characteristics, 2-HDG and 2-HDM possess rich phase behavior in dry form and in aqueous dispersions. In the thermotropic study, 2-HDG formed a columnar hexagonal liquid crystalline phase, whereas in a binary aqueous system, 2-HDG formed an inverted hexagonal liquid crystalline phase in equilibrium with excess aqueous solution. Furthermore, aqueous dispersions of the hexagonal liquid crystal could be obtained, dispersions known as hexosomes. On the other hand, 2-HDM formed a lamellar liquid crystalline phase (smectic A) in thermotropic conditions, whereas multilamellar vesicles have been observed in equilibrium with aqueous media. Surprisingly, 2-HDM mixed with sodium dodecyl sulfate or aerosol OT induced the formation of more stable unilamellar vesicles. Thus, the branched-chain glycolipids 2-HDG and 2-HDM not only provided alternative nonionic surfactants with rich phase behavior and versatile nanostructures, but also could be used as new drug carrier systems in the future.
    Matched MeSH terms: Molecular Structure
  7. Ishii T, Matsuura H, Zhaoqi Z, Vairappan CS
    Molecules, 2009;14(11):4591-6.
    PMID: 19924087 DOI: 10.3390/molecules14114591
    A new germacrane-type norsesquiterpenoid, 1-acetoxy-germacra-5E,10(14)-diene-4-one (1), as well as three known compounds, were isolated from the organic extracts of a Bornean soft coral Nephthea sp. Their structures were elucidated on the basis of spectroscopic data analysis.
    Matched MeSH terms: Molecular Structure
  8. Al Azzam KM, Saad B, Aboul-Enein HY
    Biomed Chromatogr, 2010 Sep;24(9):948-53.
    PMID: 20082285 DOI: 10.1002/bmc.1390
    Capillary zone electrophoresis coupled with a capacitively coupled contactless conductivity detector (CE-C(4)D) has been employed for the determination of atenolol and amiloride in pharmaceutical formulations. Acetic acid (150 mm) was used as background electrolyte. The influence of several factors (detector excitation voltage and frequency, buffer concentration, applied voltage, capillary temperature and injection time) was studied. Non-UV-absorbing L-valine was used as internal standard; the analytes were all separated in less than 7 min. The separation was carried out in normal polarity mode at 28 degrees C, 25 kV and using hydrodynamic injection (25 s). The separation was effected in an uncoated fused-silica capillary (75 microm, i.d. x 52 cm). The CE-C(4)D method was validated with respect to linearity, limit of detection and quantification, accuracy, precision and selectivity. Calibration curves were linear over the range 5-250 microg/mL for the studied analytes. The relative standard deviations of intra- and inter-day migration times and corrected peak areas were less than 6.0%. The method showed good precision and accuracy and was successfully applied to the simultaneous determination of atenolol and amiloride in different pharmaceutical tablet formulations.
    Matched MeSH terms: Molecular Structure
  9. Mukhtar MR, Hadi AH, Rondeau D, Richomme P, Litaudon M, Mustafa MR, et al.
    Nat Prod Res, 2008;22(11):921-6.
    PMID: 18629705 DOI: 10.1080/14786410701642821
    The phytochemical study of the bark of Malaysian Phoebe scortechinii (Lauraceae) has resulted in the isolation and identification of two new proaporphine alkaloids; (+)-scortechiniine A (1) and (+)-scortechiniine B (2) together with two known proaporphines; (-)-hexahydromecambrine A (3), (-)-norhexahydromecambrine A (4), and one aporphine; norboldine (5). Structural elucidations of these alkaloids were performed using spectroscopic methods especially 1D and 2D (1)H and (13)C NMR.
    Matched MeSH terms: Molecular Structure
  10. Lang G, Mitova MI, Cole AL, Din LB, Vikineswary S, Abdullah N, et al.
    J Nat Prod, 2006 Oct;69(10):1389-93.
    PMID: 17067148
    Six new linear peptides, pterulamides I-VI (1-6), were isolated from the fruiting bodies of a Malaysian Pterula species. The structures were elucidated by MS and 2D NMR experiments, and the absolute configurations of the constituent amino acids established using Marfey's method. The pterulamides are mainly assembled from nonpolar N-methylated amino acids and, most interestingly, have non-amino-acid N-terminal groups, among them the unusual cinnamoyl, (E)-3-methylsulfinylpropenoyl, and (E)-3-methylthiopropenoyl groups. Furthermore, pterulamides I-V are the first natural peptides with a methylamide C-terminus. Pterulamides I and IV are cytotoxic against the P388 cell line with IC50 values of 0.55 and 0.95 microg/mL (0.79 and 1.33 microM), respectively.
    Matched MeSH terms: Molecular Structure
  11. Ahmad R, Shaari K, Lajis NH, Hamzah AS, Ismail NH, Kitajima M
    Phytochemistry, 2005 May;66(10):1141-7.
    PMID: 15924918
    Four new furanoanthraquinones, 2-hydroxymethyl-3,4-[2'-(1-hydroxy-1-methylethyl)-dihydrofurano]-8-hydroxyanthraquinone, 2-hydroxymethyl-3,4-[1'-hydroxy-2'-(1-hydroxy-1-methylethyl)-dihydrofurano]-8-hydroxyanthraquinone, 2-hydroxymethyl-3,4-[2'-1-hydroxy-1-methylethyl)-dihydrofurano]anthraquinone and 2-methyl-3,4-[2'-(1-hydroxy-1-methylethyl)-dihydrofurano] anthraquinone or capitellataquinone A-D and four known anthraquinones, rubiadin, anthragallol 2-methyl ether, alizarin 1-methyl ether and digiferruginol, together with scopoletin were isolated from the stems of Hedyotis capitellata Wall (Rubiaceae). Lucidin-3-O-beta-glucoside was isolated from the roots of the plant. Characterization of the new compounds was carried out by extensive NMR studies using FGCOSY, FGHMQC, FGHMBC and DEPT-135 in addition to other spectroscopic methods.
    Matched MeSH terms: Molecular Structure
  12. Himmat M, Salim N, Al-Dabbagh MM, Saeed F, Ahmed A
    Molecules, 2016 Apr 13;21(4):476.
    PMID: 27089312 DOI: 10.3390/molecules21040476
    Quantifying the similarity of molecules is considered one of the major tasks in virtual screening. There are many similarity measures that have been proposed for this purpose, some of which have been derived from document and text retrieving areas as most often these similarity methods give good results in document retrieval and can achieve good results in virtual screening. In this work, we propose a similarity measure for ligand-based virtual screening, which has been derived from a text processing similarity measure. It has been adopted to be suitable for virtual screening; we called this proposed measure the Adapted Similarity Measure of Text Processing (ASMTP). For evaluating and testing the proposed ASMTP we conducted several experiments on two different benchmark datasets: the Maximum Unbiased Validation (MUV) and the MDL Drug Data Report (MDDR). The experiments have been conducted by choosing 10 reference structures from each class randomly as queries and evaluate them in the recall of cut-offs at 1% and 5%. The overall obtained results are compared with some similarity methods including the Tanimoto coefficient, which are considered to be the conventional and standard similarity coefficients for fingerprint-based similarity calculations. The achieved results show that the performance of ligand-based virtual screening is better and outperforms the Tanimoto coefficients and other methods.
    Matched MeSH terms: Molecular Structure
  13. Chidan Kumar CS, Parlak C, Fun HK, Tursun M, Bilge M, Chandraju S, et al.
    PMID: 25989614 DOI: 10.1016/j.saa.2015.05.012
    Molecular structure and properties of 1-(2-hydroxy-4,5-dimethylphenyl)ethanone were experimentally investigated by X-ray diffraction technique and vibrational spectroscopy. Experimental results on the molecular structure of the reported compound were supported with computational studies using the density functional theory (DFT), with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set. Potential energy distribution (PED) and potential energy surface (PES) analyses were performed to identify characteristic frequencies and reliable conformational analysis correspondingly. The compound crystallizes in monoclinic space group C2/c with the CO up-OH down conformation. There is a good agreement between the experimentally determined geometrical parameters and vibrational frequencies of the compound to those predicted theoretically.
    Matched MeSH terms: Molecular Structure
  14. Goh TB, Mordi MN, Mas Haris MR, Mansor SM
    Magn Reson Chem, 2015 Oct;53(10):857-9.
    PMID: 26137893 DOI: 10.1002/mrc.4273
    Matched MeSH terms: Molecular Structure
  15. Rodrigues A, Olivato PR, Zukerman-Schpector J, Maganhi SH, Reis AK, Tiekink ER
    J Phys Chem A, 2015 Aug 13;119(32):8714-23.
    PMID: 26213179 DOI: 10.1021/acs.jpca.5b04019
    The X-ray single crystal analysis of isomeric ortho, meta, and para bromo-substituted α-methylsulfonyl-α-diethoxyphosphoryl acetophenones showed that this class of compound adopts synclinal (gauche) conformations for both [-P(O)(OEt)2] and [-S(O)2Me] groups, with respect to the carbonyl functional group. The phosphonate, sulfonyl, and carbonyl functional groups are joined through an intramolecular network of attractive interactions, as detected by molecular orbital calculations at the M06-2X/6-31G(d,p) level. These interactions are responsible for the more stable conformations in the gas phase, which also persist in the solid-state structures. The main structural distinction in the title compounds relates to the torsion angle of the aryl group (with respect to the carbonyl group), which gives rise to different interactions in the crystal packing, due to the different positions of the Br atom.
    Matched MeSH terms: Molecular Structure
  16. Thanigaimani K, Arshad S, Khalib NC, Razak IA, Arunagiri C, Subashini A, et al.
    PMID: 25942090 DOI: 10.1016/j.saa.2015.04.028
    The structure of (E)-1-(4-Bromophenyl)-3-(napthalen-2-yl)prop-2-en-1-one (C19H13BrO) crystallized in the triclinic system of P-1 space group. The unit cell dimensions are: a=5.8944 (9)Å, b=7.8190 (12)Å, c=16.320 (2)Å, α=102.4364 (19)°, β=95.943 (2)°, γ=96.274 (2)° and Z=2. The physical properties of this compound was determined by the spectroscopic methods (FTIR and (1)H and (13)C NMR). Quantum chemical investigations have been employed to investigate the structural and spectral properties. The molecular structure, vibrational assignments, (1)H and (13)C NMR chemical shift values, non-linear optical (NLO) effect, HOMO-LUMO analysis and natural bonding orbital (NBO) analysis were calculated using HF and DFT/B3LYP methods with 6-311++G(d,p) basis set in the ground state. The results show that the theoretical calculation of the geometrical parameters, vibrational frequencies and chemical shifts are comparable with the experimental data. The crystal structure is influenced and stabilized by weak C-H⋯π interactions connecting the molecules into infinite supramolecular one dimensional ladder-like arrangement. Additionally, this compound is evaluated for their antibacterial activities against gram positive and gram negative strains using a micro dilution procedure and shows activities against a panel of microorganisms.
    Matched MeSH terms: Molecular Structure
  17. Panicker CY, Varghese HT, Narayana B, Divya K, Sarojini BK, War JA, et al.
    PMID: 25863457 DOI: 10.1016/j.saa.2015.03.064
    The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of Methyl N-({[2-(2-methoxyacetamido)-4-(phenylsulfanyl) phenyl]amino} [(methoxycarbonyl)imino]methyl)carbamate have been investigated using HF and DFT levels of calculations. The geometrical parameters are in agreement with XRD data. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. Molecular electrostatic potential study was also performed. The first and second hyperpolarizability was calculated in order to find its role in nonlinear optics. Molecular docking studies are also reported. Prediction of Activity Spectra analysis of the title compound predicts anthelmintic and antiparasitic activity as the most probable activity with Pa (probability to be active) value of 0.808 and 0.797, respectively. Molecular docking studies show that both the phenyl groups and the carbonyl oxygens of the molecule are crucial for bonding and these results draw us to the conclusion that the compound might exhibit pteridine reductase inhibitory activity.
    Matched MeSH terms: Molecular Structure
  18. Barakat A, Al-Najjar HJ, Al-Majid AM, Soliman SM, Mabkhot YN, Shaik MR, et al.
    PMID: 25827772 DOI: 10.1016/j.saa.2015.03.016
    The synthesis and spectral characterization of the 5-(2,6-dichlorobenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione;3 was reported. The solid state molecular structure of 3 was studied using X-ray crystallography. The relative stabilities of the seven possible isomers of 3 were calculated by DFT/B3LYP method using 6-311 G(d,p) basis set. The calculated total energies and thermodynamic parameters were used to predict the relative stabilities of these isomers. The effect of solvent polarity on the relative stability of these isomers was studied at the same level of theory using PCM. It was found that the keto form, (T0), is the most stable isomer both in the gaseous state and solution. In solution, the calculated total energies of all isomers are decreased indicating that all isomers are stabilized by the solvent effect. The vibrational spectra of the most stable isomer, 3(T0) are calculated using the same level of theory and the results are compared with the experimentally measured FTIR spectra. Good correlation was obtained between the experimental and calculated vibrational frequencies (R(2)=0.9992). The electronic spectra of 3(T0) in gas phase as well as in solutions were calculated using the TD-DFT method. All the predicted electronic transitions showed very little spectral shifts and increase in the intensity of absorption due to solvent effect. Also the (1)H- and (13)C-NMR chemical shifts of the stable isomer were calculated and the results were correlated with the experimental data. Good correlations between the experimental and calculated chemical shifts were obtained.
    Matched MeSH terms: Molecular Structure
  19. Usman A, Razak IA, Chantrapromma S, Ghorai SK, Mal D, Fun HK, et al.
    Acta Crystallogr C, 2001 Sep;57(Pt 9):1118-9.
    PMID: 11588390
    The title compound, C(19)H(16)O, crystallizes with two molecules of opposite chirality in the asymmetric unit. In both molecules, the naphthalene and cyclopentanone moieties are individually planar. The two cyclopentane rings adopt envelope conformations, while the cyclohexane ring adopts a boat conformation.
    Matched MeSH terms: Molecular Structure
  20. Usman A, Razak IA, Chantrapromma S, Fun HK, Sarkar TK, Basak S, et al.
    Acta Crystallogr C, 2001 Sep;57(Pt 9):1116-7.
    PMID: 11588389
    In the title compound, C(16)H(19)ClN(2)O(4), the pyridine ring is nearly planar, the piperidine ring is non-planar and the cyclohexane ring adopts a screw-boat conformation. The carboxylate group makes a dihedral angle of 80.9 (2) degrees with the least-squares plane through the cyclohexane ring.
    Matched MeSH terms: Molecular Structure
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