01950nas a2200265   4500008004100000022001400041245012600055210006900181260007700250300001600327490000700343520093400350653002701284653001601311653003601327653001301363653002501376100002201401700002401423700002601447700002201473700003501495700002401530856013001554       2011                        eng d  a0947-653900aSynthesis and structural characterization of homochiral homo-oligomers of parent CIS- and trans-furanoid-beta-amino acids0 aSynthesis and structural characterization of homochiral homoolig  aPO BOX 10 11 61, D-69451 WEINHEIM, GERMANYbWILEY-V C H VERLAG GMBHcNOV  a12946-129540 v173 a<p>The synthesis of homochiral homo-oligomers of cis- and trans-3-aminotetrahydrofuran-2-carboxylic acids (parent cis- and trans-furanoid-beta-amino acids, referred to as ``cis-/trans-FAA'') has been carried out to understand their secondary structures and their dependence on the ring heteroatom. The oligomers of two diastereomers have been shown to have a distinct left-handed helicity. The cis-FAA homo-oligomers show a 14-helix structure, in contrast to the homo-oligomers of cis-ACPC, which adopt a sheet like structure. The trans-FAA homo-oligomers were found to adopt a 12-helix structure, the same trend found in trans-ACPC homo-oligomers. With the help of ab initio calculations, the structural features of cis-ACPC and cis-FAA hexamers were compared. We believe that the more compact packing of the cis-FAA hexapeptide should be due to a more favorable interaction between the ring and the backbone amide hydrogen.</p>10aab initio calculations10aAmino acids10aDensity functional calculations10aPeptides10asecondary structures1 aPandey, Sunil, K.1 aJogdand, Ganesh, F.1 aOliveira, Joao, C. A.1 aMata, Ricardo, A.1 aRajamohanan, Pattuparambil, R.1 aRamana, Chepuri, V.  uhttps://library.ncl.res.in/content/synthesis-and-structural-characterization-homochiral-homo-oligomers-parent-cis-and-trans-001362nas a2200229   4500008004100000022001400041245014900055210006900204260007700273300001400350520043900364653001600803653002300819653002400842653001300866100002100879700002400900700003500924700002200959700002400981856012701005       2012                        eng d  a1434-193X00aSynthesis and structural characterization of homochiral homo-oligomers of cis-gamma-methoxy-substituted cis- and trans-furanoid-beta-amino acids0 aSynthesis and structural characterization of homochiral homoolig  aBOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANYbWILEY-V C H VERLAG GMBHcMAY  a2656-26633 a<p>Herein we describe the synthesis of cis-/trans-3-aminotetrahydrofuran-2-carboxylic acids (cis-/trans-FAA) having a ?-methoxy group cis to the amine. The homo-oligomers of these two diastereomeric FAAs have been prepared. Preliminary investigation of their solution secondary structures revealed that they are the same as the homo-oligomers of the parent cis-/trans-FAA with the methoxy group only being a spectator substituent.</p>10aAmino acids10ahelical structures10aOxygen heterocycles10aPeptides1 aGiri, Awadut, G.1 aJogdand, Ganesh, F.1 aRajamohanan, Pattuparampil, R.1 aPandey, Sunil, K.1 aRamana, Chepuri, V.  uhttps://library.ncl.res.in/content/synthesis-and-structural-characterization-homochiral-homo-oligomers-cis-gamma-methoxy-002239nas a2200265   4500008004100000022001400041245018100055210006900236260000800305300001200313490000900325520124500334653003701579653003101616653002601647653001801673653002801691100002201719700001801741700001901759700002201778700001901800700002401819856013001843       2019                        eng d  a0022-286000aSynthesis, characterization, Hirshfeld surface, cytotoxicity, DNA damage and cell cycle arrest studies of N, N-diphenyl-N `-(biphenyl-4-carbonyl/4-chlorobenzoyl) thiocarbamides0 aSynthesis characterization Hirshfeld surface cytotoxicity DNA da  cJUN  a333-3440 v11863 a<p>The condensation reaction of biphenyl-4-carbonyl isothiocyanate/4-chlorobenzoyl isothiocyanate with diphenylamine yielded two new compounds; N-diphenyl-N'-(biphenyl-4-carbonyl) thiocarbamide (1) and N, N-diphenyl-N'-(4-chlorobenzoyl) thiocarbamide (2). Structure of the compounds were determined by analytical, spectroscopic (UV-Visible, FT-IR, H-1, &amp; C-13 NMR), powder and single-crystal X-ray diffraction methods. Hirshfeld surface analysis and their associated two dimensional fingerprint plots of compounds were used as theoretical approach to assess driving force for crystal structure formation via the intermolecular interactions in their crystal lattices. The compounds were screened for their in vitro cytotoxicity activity against a panel of five human cancer cell lines namely; cervical (2008 and C13*) and ovarian carcinoma (A2780, A2780/CP and IGROV-1). Both the compounds exhibited promising activity against cervical and IGROV-1 cancer cells whereas for the other two cell lines appreciable activities were observed. The cell cycle arrest at G(0)/G(1) phase is supported by the DNA damage and apoptosis studies of the compounds against 2008, C13* and IGROV-1 cell lines. (C) 2019 Elsevier B.V. All rights reserved.</p>10aDNA damage and cell cycle arrest10aHirshfeld surface analysis10aIn vitro cytotoxicity10aThiocarbamide10aX-ray crystal structure1 aPandey, Sunil, K.1 aPratap, Seema1 aRai, Sunil, K.1 aMarverti, Gaetano1 aKaur, Manpreet1 aJasinski, Jerry, P.  uhttps://library.ncl.res.in/content/synthesis-characterization-hirshfeld-surface-cytotoxicity-dna-damage-and-cell-cycle-arrest02328nas a2200229   4500008004100000022001400041245013400055210006900189260000900258300001200267490000800279520149300287653003101780653002601811653001801837653004201855100002201897700001801919700001901937700002201956856012001978       2020                        eng d  a1042-650700aStructural, Hirshfeld surface and in vitro cytotoxicity evaluation of five new N-aryl-N'-alkoxycarbonyl thiocarbamide derivatives0 aStructural Hirshfeld surface and in vitro cytotoxicity evaluatio  cOCT   a812-8200 v1953 a<p>Five new compounds, N-(2, 4-dichlorophenyl)-N'-(methoxycarbonyl) thiocarbamide (1), N-(2, 4-dichlorophenyl)-N'-(ethoxycarbonyl) thiocarbamide (2), N-(2, 4-dichlorophenyl)-N'-(2, 2, 2-trichloroethoxycarbonyl) thiocarbamide (3), N-(2,4-dichlrophenyl)-N'-(pentoxycarbonyl) thiocarbamide (4) and N-(4-nitrophenyl)-N'-(pentoxycarbonyl) thiocarbamide (5), have been synthesized by the reaction of various alkoxy chloroformates with 2, 4-dichloroaniline/4-nitroaniline.The molecular structures of the compounds were elucidated by using spectroscopic methods (FT-IR, H-1 and C-13 NMR) and single-crystal X-ray structure analysis of compounds 2 and 5. Antiperiplanar orientation of C = O and C = S group across C-N bonds of thiocarbamide core may be due to the presence of intramolecular (N-H center dot center dot center dot O-C) hydrogen bond in the crystal structure of both the compounds. The presence of intermolecular interactions (C-H center dot center dot center dot S, C-H center dot center dot center dot O and N-H center dot center dot center dot S) in the molecular structure of the compounds has been studied in detail using Hirshfeld surfaces and their associated twodimensional fingerprint plots. In vitro cytotoxicity screening of the synthesized compounds evaluated on a panel of seven human cancer cell lines (cervical carcinoma (2008, C13*), colorectal (HT29 and HCT116) and ovarian carcinoma (A2780, A2780/CP and IGROV-1)) demonstrated significant inhibitory properties.</p>10aHirshfeld surface analysis10aIn vitro cytotoxicity10aThiocarbamide10aX-ray crystal structure determination1 aPandey, Sunil, K.1 aPratap, Seema1 aRai, Sunil, K.1 aMarverti, Gaetano  uhttps://library.ncl.res.in/content/structural-hirshfeld-surface-and-vitro-cytotoxicity-evaluation-five-new-n-aryl-n02239nas a2200253   4500008004100000022001400041245014700055210006900202260000800271300001100279490000900290520132800299653003101627653002601658653001801684653002801702100002201730700001801752700001901770700002201789700001901811700002401830856013101854       2020                        eng d  a0022-286000aSynthesis, characterisation, Hirshfeld surface and in vitro cytotoxicity evaluation of new N-aryl-N `-Alkoxycarbonyl thiocarbamide derivatives0 aSynthesis characterisation Hirshfeld surface and in vitro cytoto  cFEB  a1272690 v12023 a<p>Four new compounds N-(4-nitrophenyl)-N'-(isobutoxycarbonyl) thiocarbamide (1), N-(2, 4-nitrophenyl)-N'-(isobutoxycarbonyl) thiocarbamide (2), N-(4-nitrophenyl)-N'-(ethoxycarbonyl) thiocarbamide (3) and N-(2-Chloro- 4-nitrophenyl)-N'-(ethoxycarbonyl) thiocarbamide (4) were prepared and their structures confirmed by using various spectroscopic (FT-IR, UV-Visible, H-1 and C-13 NMR) and single crystal X-ray studies of 1 and 3. The presence of intramolecular (N-H center dot center dot center dot O=C) hydrogen bond in the crystal structure of both the compounds causes planarity of carbonyl thiocarbamide unit and trans orientation of C=O and C=S group. The intermolecular contacts (C-H center dot center dot center dot S, C-H center dot center dot center dot O and N-H center dot center dot center dot S) present in crystal structures have been examined by Hirshfeld surface analysis and their associated 2D fingerprint plots. All the compounds were assessed for their in vitro cytotoxic properties against a panel of seven human cancer cells such as cervical carcinoma (2008, C13*), colorectal (HT29 and HCT116) and ovarian carcinoma (A2780, A2780/CP and IGROV-1). Among them, compounds 2 and 4 exhibited better activity than 1 and 3 against all the cell lines tested. (C) 2019 Elsevier B.V. All rights reserved.</p>
10aHirshfeld surface analysis10aIn vitro cytotoxicity10aThiocarbamide10aX-ray crystal structure1 aPandey, Sunil, K.1 aPratap, Seema1 aRai, Sunil, K.1 aMarverti, Gaetano1 aKaur, Manpreet1 aJasinski, Jerry, P.  uhttps://library.ncl.res.in/content/synthesis-characterisation-hirshfeld-surface-and-vitro-cytotoxicity-evaluation-new-n-aryl-n