Displaying publications 1 - 20 of 738 in total

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  1. Shanmuga Sundara Raj S, Fun HK, Lu ZL, Xiao W, Gong XY, Gen CM
    Acta Crystallogr C, 2000 Aug;56 (Pt 8):1015-6.
    PMID: 10944310
    The whole molecule of the title compound, C(19)H(14)N(4)O(2), is essentially planar, with a highly conjugated pi system. In the crystal, the molecules are packed as chains along the [011] direction connected by O-H.N intermolecular hydrogen bonds.
    Matched MeSH terms: Molecular Structure
  2. Tiekink ERT
    Coord Chem Rev, 2021 Jan 15;427:213586.
    PMID: 33100367 DOI: 10.1016/j.ccr.2020.213586
    The Cambridge Structural Database was evaluated for crystals containing Se…O chalcogen bonding interactions. These secondary bonding interactions are found to operate independently of complementary intermolecular interactions in about 13% of the structures they can potentially form. This number rises significantly when more specific interactions are considered, e.g. Se…O(carbonyl) interactions occur in 50% of cases where they can potentially form. In about 55% of cases, the supramolecular assemblies sustained by Se…O(oxygen) interactions are one-dimensional architectures, with the next most prominent being zero-dimensional assemblies, at 30%.
    Matched MeSH terms: Molecular Structure
  3. Zukerman-Schpector J, Madureira LS, Wulf GD, Stefani HA, Vasconcelos SN, Ng SW, et al.
    Molecules, 2014;19(2):1990-2003.
    PMID: 24531216 DOI: 10.3390/molecules19021990
    Two independent molecules that differ in terms of rotation about the central S-N bond comprise the asymmetric unit of the title compound 1. The molecules have a V-shape with the dihedral angles between the fused ring system and benzene ring being 79.08(6)° and 72.83(5)°, respectively. The packing is mostly driven by p···p interactions occurring between the tolyl ring of one molecule and the C6 ring of the indole fused ring system of the other. DFT and IRC calculations for these and related 1-(arylsulfonyl)indole molecules showed that the rotational barrier about the S-N bond between conformers is within the 2.5-5.5 kcal/mol range. Crystal data for C16H13NO3S (1): Mr = 299.33, space group Pna21, a = 19.6152(4) Å, b = 11.2736(4) Å, c = 12.6334(3) Å, V = 2793.67(13) Å3, Z = 8, Z' = 2, R = 0.034.
    Matched MeSH terms: Molecular Structure*
  4. Ahmed A, Saeed F, Salim N, Abdo A
    J Cheminform, 2014;6:19.
    PMID: 24883114 DOI: 10.1186/1758-2946-6-19
    BACKGROUND: It is known that any individual similarity measure will not always give the best recall of active molecule structure for all types of activity classes. Recently, the effectiveness of ligand-based virtual screening approaches can be enhanced by using data fusion. Data fusion can be implemented using two different approaches: group fusion and similarity fusion. Similarity fusion involves searching using multiple similarity measures. The similarity scores, or ranking, for each similarity measure are combined to obtain the final ranking of the compounds in the database.

    RESULTS: The Condorcet fusion method was examined. This approach combines the outputs of similarity searches from eleven association and distance similarity coefficients, and then the winner measure for each class of molecules, based on Condorcet fusion, was chosen to be the best method of searching. The recall of retrieved active molecules at top 5% and significant test are used to evaluate our proposed method. The MDL drug data report (MDDR), maximum unbiased validation (MUV) and Directory of Useful Decoys (DUD) data sets were used for experiments and were represented by 2D fingerprints.

    CONCLUSIONS: Simulated virtual screening experiments with the standard two data sets show that the use of Condorcet fusion provides a very simple way of improving the ligand-based virtual screening, especially when the active molecules being sought have a lowest degree of structural heterogeneity. However, the effectiveness of the Condorcet fusion was increased slightly when structural sets of high diversity activities were being sought.

    Matched MeSH terms: Molecular Structure
  5. Tan SJ, Subramaniam G, Thomas NF, Kam TS
    Nat Prod Commun, 2012 Jun;7(6):739-42.
    PMID: 22816296
    Five new nitrogenous compounds were isolated from the Malayan Alstonia angustifolia and their structures determined based on interpretation of spectroscopic data.
    Matched MeSH terms: Molecular Structure
  6. Arif SM, Holliday JD, Willett P
    J Chem Inf Model, 2010 Aug 23;50(8):1340-9.
    PMID: 20672867 DOI: 10.1021/ci1001235
    This paper discusses the weighting of two-dimensional fingerprints for similarity-based virtual screening, specifically the use of weights that assign greatest importance to the substructural fragments that occur least frequently in the database that is being screened. Virtual screening experiments using the MDL Drug Data Report and World of Molecular Bioactivity databases show that the use of such inverse frequency weighting schemes can result, in some circumstances, in marked increases in screening effectiveness when compared with the use of conventional, unweighted fingerprints. Analysis of the characteristics of the various schemes demonstrates that such weights are best used to weight the fingerprint of the reference structure in a similarity search, with the database structures' fingerprints unweighted. However, the increases in performance resulting from such weights are only observed with structurally homogeneous sets of active molecules; when the actives are diverse, the best results are obtained using conventional, unweighted fingerprints for both the reference structure and the database structures.
    Matched MeSH terms: Molecular Structure
  7. Ng SW, Chantrapromma S, Razak IA, Fun HK
    Acta Crystallogr C, 2001 Mar;57(Pt 3):291-2.
    PMID: 11250582
    The triclinic cell of the title compound contains 2C(12)H(24)N(+) x 2C(6)H(5)O(2)S(-) ion pairs that are linked by four hydrogen bonds [N...O = 2.728 (3) and 2.758 (3) A] across a centre of inversion.
    Matched MeSH terms: Molecular Structure
  8. Ee, G.C.L., Jong, V.Y.M., Sukari, M.A., Lee, T.K., Tan, A.
    MyJurnal
    Our continuing interest in anthraquinones from the Guttiferae family has led us to look at the genus Cratoxylum. A detailed chemical study on Cratoxylum aborescens resulted in the isolation of three anthraquinones, namely 1,8-dihydroxy-3-methoxy-6-methylanthraquinone (1), vismiaquinone (2) and vismione (3). These compounds were identified using 1D and 2D NMR spectroscopy. This is the first report on the chemistry of Cratoxylum aborescens.
    Matched MeSH terms: Molecular Structure
  9. Kue CS, Ng SY, Voon SH, Kamkaew A, Chung LY, Kiew LV, et al.
    Photochem. Photobiol. Sci., 2018 Nov 01;17(11):1691-1708.
    PMID: 29845993 DOI: 10.1039/c8pp00113h
    BODIPYs are photosensitizers activatable by light to generate highly reactive singlet oxygen (1O2) from molecular oxygen, leading to tissue damage in the photoirradiated region. Despite their extraordinary photophysical characteristics, they are not featured in clinical photodynamic therapy. This review discusses the recent advances in the design and/or modifications of BODIPYs since 2013, to improve their potential in photodynamic cancer therapy and related areas.
    Matched MeSH terms: Molecular Structure
  10. Nugroho AE, Hashimoto A, Wong CP, Yokoe H, Tsubuki M, Kaneda T, et al.
    J Nat Med, 2018 Jan;72(1):64-72.
    PMID: 28822030 DOI: 10.1007/s11418-017-1109-2
    Ceramicines are a series of limonoids which were isolated from the bark of Malaysian Chisocheton ceramicus (Meliaceae) and show various biological activities. Ceramicine B, in particular, has been reported to show a strong lipid droplet accumulation (LDA) inhibitory activity on a mouse pre-adipocyte cell line (MC3T3-G2/PA6). With the purpose of discovering compounds with stronger activity than ceramicine B, we further investigated the constituents of C. ceramicus. As a result, from the bark of C. ceramicus four new ceramicines (ceramicines M-P, 1-4) were isolated, and their structures were determined on the basis of NMR and mass spectroscopic analyses in combination with NMR chemical shift calculations. LDA inhibitory activity of 1-4 was evaluated. Compounds 1-3 showed LDA inhibitory activity, and 3 showed better selectivity than ceramicine B while showing activity at the same order of magnitude as ceramicine B. Since 3, which possess a carbonyl group at C-7, showed better selectivity than 5, which possess a 7α-OH group, while showing activity at the same order of magnitude as 5, we also investigated the effect of the substituent at C-7 by synthesizing several derivatives and evaluating their LDA inhibitory activity. Accordingly, we confirmed the importance of the presence of a 7α-OH group to the LDA inhibitory activity.
    Matched MeSH terms: Molecular Structure
  11. Nugroho AE, Inoue D, Wong CP, Hirasawa Y, Kaneda T, Shirota O, et al.
    J Nat Med, 2018 Mar;72(2):588-592.
    PMID: 29453649 DOI: 10.1007/s11418-018-1188-8
    Bioactivity guided separation of Reinwardtiodendron cinereum barks methanol extract led to the isolation of two new onocerane triterpenoids, reinereins A and B (1 and 2), together with three known onocerane triterpenoids. Their structures were elucidated on the basis of NMR spectroscopic data. In vitro cytotoxic activities of the isolated compounds against several type of cancer cells were evaluated.
    Matched MeSH terms: Molecular Structure
  12. Sheshadri SN, Atioğlu Z, Akkurt M, Chidan Kumar CS, Quah CK, Siddaraju BP, et al.
    Acta Crystallogr E Crystallogr Commun, 2018 Jul 01;74(Pt 7):935-938.
    PMID: 30002889 DOI: 10.1107/S205698901800837X
    In title compound, C17H15ClO3, the dihedral angle between the benzene and chloro-phenyl rings is 18.46 (7)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen contacts, enclosing an R22(14) ring motif, and by a further C-H⋯O hydrogen contact, forming a two-dimensional supra-molecular structure extending along the direction parallel to the ac plane. Hirshfeld surface analysis shows that van der Waals inter-actions constitute the major contribution to the inter-molecular inter-actions, with H⋯H contacts accounting for 36.2% of the surface.
    Matched MeSH terms: Molecular Structure
  13. Chaudhry AR, Armed R, Irfan A, Shaari A, Maarof H, Abdullah GAS
    Sains Malaysiana, 2014;43:867-875.
    We have designed new derivatives of naphtha [2 ,1-b:6 ,5-13V difuran as DPNDF-CN1 and DPNDF-CN2. The molecular structures of DPNDF, its derivatives DPNDF-CN1 and DPNDF-CN2 have been optimized at the ground (So) and first excited (S1) states using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), respectively. Then the highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (Lumos), photoluminescence properties, electron affinities (EELS), reorganization energies (.1.$) and ionization potentials (iPs) have been investigated. The balanced A(h) and A(e) showed that DPNDF, DPNDF-CN1 and DPNDF-CN2 would be better charge transport materials for both hole and electron. The effect of attached acceptors on the geometrical parameters, electronic, optical and charge transfer properties have also been investigated.
    Matched MeSH terms: Molecular Structure
  14. Yeap JS, Tan CH, Yong KT, Lim KH, Lim SH, Low YY, et al.
    Phytochemistry, 2020 Aug;176:112391.
    PMID: 32387883 DOI: 10.1016/j.phytochem.2020.112391
    Fourteen previously undescribed alkaloids comprising two N-1-hydroxymethylmacroline alkaloids, one talpinine-type oxindole acetal, a pair of equilibrating talpinine-type oxindole hemiacetals, eight oxidized derivatives of sarpagine- and akuammiline-type indole alkaloids, in addition to alstochalotine a diastereomer of gelsochalotine recently isolated from Gelsemium elegans, were isolated from the leaf and stem-bark extracts of Alstonia penangiana. The structures and relative configurations of these alkaloids were established using NMR, MS, and in one instance, confirmed by X-ray diffraction analysis. An NMR-based method is described as a useful chemotaxonomic tool for differentiating between A. penangiana and A. macrophylla. Several of the alkaloids isolated showed appreciable growth inhibitory effects when tested against a number of human cancer cell lines.
    Matched MeSH terms: Molecular Structure
  15. Nur Idayu Alimon, Nor Haniza Sarmin, Ahmad Erfanian
    MATEMATIKA, 2019;35(1):51-57.
    MyJurnal
    Topological indices are numerical values that can be analysed to predict the chemical properties of the molecular structure and the topological indices are computed for a graph related to groups. Meanwhile, the conjugacy class graph of is defined as a graph with a vertex set represented by the non-central conjugacy classes of . Two distinct vertices are connected if they have a common prime divisor. The main objective of this article is to find various topological indices including the Wiener index, the first Zagreb index and the second Zagreb index for the conjugacy class graph of dihedral groups of order where the dihedral group is the group of symmetries of regular polygon, which includes rotations and reflections. Many topological indices have been determined for simple and connected graphs in general but not graphs related to groups. In this article, the Wiener index and Zagreb index of conjugacy class graph of dihedral groups are generalized.
    Matched MeSH terms: Molecular Structure
  16. Salam S, Harneti D, Maharani R, Nurlelasari, Safari A, Hidayat AT, et al.
    Phytochemistry, 2021 Jul;187:112759.
    PMID: 33839518 DOI: 10.1016/j.phytochem.2021.112759
    Eleven undescribed triterpenoids (pentandrucines A to K) were isolated from the n-hexane extract of the stem bark of Chisocheton pentandrus (Blanco) Merr. These comprised ten undescribed dammarane-type triterpenoids and one undescribed apotirucallane-type triterpenoid. Additionally, two dammarane-type triterpenoids, four apotirucallane-type triterpenoids and two tirucallane-type triterpenoids were also isolated. The chemical structures of pentandrucine A-K, were fully elucidated using 1D and 2D-NMR, and high resolution MS. All of the compounds were evaluated for cytotoxic activity against MCF-7 breast cancer cells in vitro. Melianodiol proved to be the most active with an IC50 of 16.84 μM comparing favourably with Cisplatin (13.2 μM).
    Matched MeSH terms: Molecular Structure
  17. Hutagaol RP, Harneti D, Safari A, Hidayat AT, Supratman U, Awang K, et al.
    J Asian Nat Prod Res, 2021 Aug;23(8):781-788.
    PMID: 32536210 DOI: 10.1080/10286020.2020.1776704
    A seco-apotirucallane-type triterpenoid, namely angustifolianin (1), along with three dammarane-type triterpenoids, (20S, 24S)-epoxy-dammarane-3β,25-diol (2), 3-epi-cabraleahydroxylactone (3), and cabralealactone (4), were isolated from the stem bark of Aglaia angustifolia Miq. The Chemical structure of the new compounds was elucidated on the basis of spectroscopic data. All of the compounds were evaluated for their cytotoxic effects against MCF-7 breast cancer cells. Among those compounds, angustifolianin (1) showed strongest cytotoxic activity with an IC50 value of 50.5 μg/ml.
    Matched MeSH terms: Molecular Structure
  18. Ishii T, Zhaoqi Z, Vairappan CS
    Molecules, 2010 May 26;15(6):3857-62.
    PMID: 20657412 DOI: 10.3390/molecules15063857
    A new cembrane diterpene, 6-acetoxy-7,8-epoxynephthenol acetate (1) was isolated along with a known compound, epoxynephthenol acetate (2), from the organic extract of a Bornean soft coral Nephthea sp. Their structures were elucidated on the basis of spectroscopic analyses and comparison with those previous literature data.
    Matched MeSH terms: Molecular Structure
  19. Lim KH, Kam TS
    Phytochemistry, 2008 Jan;69(2):558-61.
    PMID: 17631924
    Six alkaloids belonging to the methyl chanofruticosinate group, viz., prunifolines A-F, in addition to six other known methyl chanofruticosinate alkaloids, were isolated from the leaf extract of Kopsia arborea. The structures were determined using NMR and MS analysis and comparison with known related compounds.
    Matched MeSH terms: Molecular Structure
  20. Algamal ZY, Lee MH, Al-Fakih AM, Aziz M
    SAR QSAR Environ Res, 2016 Sep;27(9):703-19.
    PMID: 27628959 DOI: 10.1080/1062936X.2016.1228696
    In high-dimensional quantitative structure-activity relationship (QSAR) modelling, penalization methods have been a popular choice to simultaneously address molecular descriptor selection and QSAR model estimation. In this study, a penalized linear regression model with L1/2-norm is proposed. Furthermore, the local linear approximation algorithm is utilized to avoid the non-convexity of the proposed method. The potential applicability of the proposed method is tested on several benchmark data sets. Compared with other commonly used penalized methods, the proposed method can not only obtain the best predictive ability, but also provide an easily interpretable QSAR model. In addition, it is noteworthy that the results obtained in terms of applicability domain and Y-randomization test provide an efficient and a robust QSAR model. It is evident from the results that the proposed method may possibly be a promising penalized method in the field of computational chemistry research, especially when the number of molecular descriptors exceeds the number of compounds.
    Matched MeSH terms: Molecular Structure
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