01975nas a2200241   4500008004100000245012100041210006900162260000800231490000600239520110700245100002201352700002401374700001501398700002501413700002601438700002501464700002101489700003101510700003301541700001501574700002001589856012401609       2015                        eng d00aSpirochromone-chalcone conjugates as antitubercular agents: synthesis, bio evaluation and molecular modeling studies0 aSpirochromonechalcone conjugates as antitubercular agents synthe  cDEC0 v53 a<p>A new series of spirochromone annulated chalcone conjugates were synthesized and evaluated for their antitubercular activity against Mycobacterium tuberculosis H37Rv strain. These compounds were subjected to molecular modeling studies using docking and chemoinformatics based approaches. The docking simulations were performed against a range of known receptors for chalcone derived compounds to reveal MTB phosphotyrosine phosphatase B [MtbPtpB] protein as the most probable target based on the high binding affinity scores. Five compounds exhibit significant inhibition, showing minimum inhibitory concentration values i.e. MIC values ranging from 3.13–12.5 μg mL−1. Further analysis of the synthesized compounds with known and in-house developed chemoinformatics tools unequivocally established their potential as anti-tubercular compounds. QSAR modeling revealed a quantitative relationship between biological activities and frontier molecular orbital energies of synthesized compounds. The predictive model can be employed further for virtual screening of new compounds in this series.</p>1 aMujahid, Mohammad1 aPerumal, Yogeeswari1 aSriram, D.1 aBasavanag, U., M. V.1 aDıaz-Cervantes, Erik1 aCordoba-Bahena, Luis1 aRobles, Juvencio1 aGonnade, Rajesh, Ghanshyam1 aKarthikeyan, Muthukumarasamy1 aVyas, Renu1 aKrishnan, Muthu  uhttps://library.ncl.res.in/content/spirochromone-chalcone-conjugates-antitubercular-agents-synthesis-bio-evaluation-and01256nas a2200169   4500008004100000245010300041210006900144260000800213300001600221520059600237100002500833700002200858700002100880700003100901700002800932856012600960       2017                        eng d00aStructural insights into the hydrogen-bonding and folding pattern in ant-ant-pro-gly tetrapeptides0 aStructural insights into the hydrogenbonding and folding pattern  cMAY  a2944–29493 aIn this paper, we provide structural insights into the hydrogen-bonding and folding pattern in Ant-Ant-Pro-Gly tetrapeptides (Ant: anthranilic acid; Pro: proline; and Gly: glycine). Comparison of the C-terminal esters and their amide analogs revealed strikingly different H-bonding networks. Whereas the ester analogs displayed an open structure without terminal H-bonding interactions, the amide analogs showed a completely folded structure. Structural details were revealed by using a combination of X-ray crystal structure studies and NOE-based molecular dynamics (MD) simulation studies.1 aBaravkar, Sachin, B.1 aKotmale, Amol, S.1 aMobin, Samir, R.1 aGonnade, Rajesh, Ghanshyam1 aSanjayan, Gangadhar, J.  uhttps://library.ncl.res.in/content/structural-insights-hydrogen-bonding-and-folding-pattern-ant-ant-pro-gly-tetrapeptides01649nas a2200157   4500008004100000245015400041210007000195260000800265300001400273490000700287520098800294100002101282700002501303700003101328856013201359       2017                        eng d00aSynthesis of annulated bis-indoles through Au(I)/brønsted acid-catalyzed reactions of (1H-indol-3-yl)(aryl)methanols with 2-(arylethynyl)-1H-indoles0 aSynthesis of annulated bisindoles through AuIbrønsted acidcataly  cDEC  a863 - 8690 v153 aA general method to access annulated bis-indoles from (1H-indol-3-yl)(aryl)methanols and 2-(arylethynyl)-1H-indoles under the catalysis of the Ph3PAuOTf/Brønsted acid binary catalyst system has been developed. The reaction was found to proceed in a highly efficient manner and benefit from easy-to-make starting materials, broad substrate scope and operational simplicity. The potential of this method has also been exemplified for the synthesis of pyrrole-annulated indoles using 2-(phenylethynyl)-1H-indoles and phenyl(1H-pyrrol-2-yl)methanols. Furthermore, the use of a ternary catalyst system, involving PdCl2/Brønsted acid/Ph3PAuOTf catalysts, has been realized for the synthesis of annulated bis-indoles starting directly from 2-(phenylbuta-1,3-diyn-1-yl)aniline and (1H-indol-3-yl)(aryl)methanol. Mechanistically, this reaction is very interesting since the overall process involves three different catalytic cycles catalyzed by three different catalysts in a relay fashion.1 aPatil, Nitin, T.1 aInamdar, Suleman, M.1 aGonnade, Rajesh, Ghanshyam  uhttps://library.ncl.res.in/content/synthesis-annulated-bis-indoles-through-auibr%C3%B8nsted-acid-catalyzed-reactions-1h-indol-3