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( Joo Won Nam ),( Rasika S Phansalkar ),( David C Lankin ),( Jonathan Bisson ),( James B Mcalpine ),( Ariene A Leme ),( Cristina M P Vidal ),( Benjamin Ramirez ),( Matthias Niemitz ),( Ana Bedran Russ 영남대학교 약품개발연구소 2016 영남대학교 약품개발연구소 연구업적집 Vol.26 No.-
The ability of certain oligomeric proanthocya-nidins (OPACs) to enhance the biomechanical properties of dentin involves collagen cross-linking of the 1.3-4.5 nm wide space via protein-polyphenol interactions. A systematic interdisciplinary search for the bioactive principles of pine bark has yielded the trimeric PAC, ent-epicatechin-(4β →S)-epicatechin-(2β→0→7,4β→8)-catechin (3), representing the hitherto most potent single chemical entity capable of enhancing dentin stiffness. Building the case from two congeneric PAC dimers, a detailed structural analysis decoded the stereochemistry, spatial arrangement, and chemical properties of three dentin biomodifiers, Quantum-mechanics-driven <sup>1</sup>H iterative full spin analysis (QM-HiFSA) of NMR spectra distinguished previously unrecognized details such as higher order J coupling and provided valuable information about 3D structure. Detection and quantification of H/D-exchange effects by QM-HiFSA identified C-S and C-6 as (re) active sites, explain preferences in biosynthetic linkage, and suggest their involvement in dentin cross-linking activity. Mapping of these molecular properties underscored the significance of high 8 precision in both <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy. Occurring at low- to subppb levels, these newly characterized chemical shift differences in ppb are small but diagnostic measures of dynamic processes inherent to the OPAC pharmacophores and can help augment our understanding of nanometer-scale intermolecular interactions in biomodified dentin macromolecules.
Discovery and Characterization of the Tuberculosis Drug Lead Ecumicin
Gao, Wei,Kim, Jin-Yong,Chen, Shao-Nong,Cho, Sang-Hyun,Choi, Jongkeun,Jaki, Birgit U.,Jin, Ying-Yu,Lankin, David C.,Lee, Ji-Ean,Lee, Sun-Young,McAlpine, James B.,Napolitano, José,G.,Franzblau, Sc American Chemical Society 2014 ORGANIC LETTERS Vol.16 No.23
<P>The new tuberculosis (TB) lead ecumicin (<B>1</B>), a cyclic tridecapeptide, was isolated from <I>Nonomuraea sp.</I> MJM5123, following a high-throughput campaign for anti-TB activity. The large molecular weight of 1599 amu detected by LC-HR-MS precluded the initial inference of its molecular formula. The individual building blocks were identified by extensive NMR experiments. The resulting two possible planar structures were distinguished by LC-MS<SUP>2</SUP>. Determination of absolute configuration and unambiguous structural confirmation were carried out by X-ray crystallography and Marfey’s analysis.</P><P><B>Graphic Abstract</B> <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/orlef7/2014/orlef7.2014.16.issue-23/ol5026603/production/images/medium/ol-2014-026603_0003.gif'></P><P><A href='http://pubs.acs.org/doi/suppl/10.1021/ol5026603'>ACS Electronic Supporting Info</A></P>
( Edyta M. Grzelak ),( Changhwa Hwang ),( Geping Cai ),( Joo Won Nam ),( Mary P Choules ),( Wei Gao ),( David C Lankin ),( James B Mcalpine ),( Surafel G Mulugeta ),( Jose G Napolitano ),( Joo Won Suh 영남대학교 약품개발연구소 2016 영남대학교 약품개발연구소 연구업적집 Vol.26 No.-
While natural products constitute an established source of lead compounds, the classical iterative bioassay-guided isolation process is both time- and labor-intensive and prone to failing to identify active minor constituents. (HP)TLC.bioautography.MS/NMR, which combines cutting-edge microbiological, chromatographic, and spectrometric technologies, was developed 10 accelerate anti-tuberculosis (TB) drug discovery from natural sources by acquiring structural information at a very early stage of the isolation process, Using the avirulent, bioluminescent Mtb strain mc<sup>2</sup>7000 luxABCDE, three variations of bioautography were evaluated and optimized for sensitivity in detecting anti-T``B agent , including established clinical agents and new lead with novel mechanisms of action. Several exemplary applications of this approach to microbial extracts demonstrate its potential as a routine method in anti-TB drug discovery from natural sources.