02239nas 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

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, & 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.

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-arrest01117nas a2200169 4500008004100000022001400041245009200055210006900147260000900216300001400225490000700239520051600246100001900762700002400781700002400805856011800829 2020 eng d a1528-748300aSalts and cocrystal of etodolac: advantage of solubility, dissolution, and permeability0 aSalts and cocrystal of etodolac advantage of solubility dissolut cJUL  a4512-45220 v203 a

{Etodolac (ETD) is a nonsteroidal anti-inflammatory drug (NSAID) approved by the United States Food and Drug Administration (US-FDA) in 1991 for the treatment of rheumatoid arthritis. Because of its poor aqueous solubility and high permeability, ETD falls under Biopharmaceutics Classification System (BCS) Class II drug. The present study was aimed to screen stable salts and cocrystals of ETD using Generally Recognized as Safe (GRAS) and a few non-GRAS coformers. Crystallization of five salts (i.e.

1 aRai, Sunil, K.1 aAllu, Suryanarayana1 aNangia, Ashwini, K. uhttps://library.ncl.res.in/content/salts-and-cocrystal-etodolac-advantage-solubility-dissolution-and-permeability02328nas 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

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.

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

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.

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-n02878nas a2200157 4500008004100000245010400041210006900145260000800214300001400222490000700236520228800243100001902531700002002550700002402570856012602594 2021 eng d00aSalts, solvates and hydrates of the multi-kinase inhibitor drug pazopanib with hydroxybenzoic acids0 aSalts solvates and hydrates of the multikinase inhibitor drug pa cSEP a5994-60110 v233 aThe marketed formulation of pazopanib (PAZ) suffers from low and variable bioavailability because of its poor dissolution rate and photostability issues. The drug falls under Biopharmaceutics Classification System (BCS) class II of low solubility and good permeability. The hydrogen bonds and supramolecular interactions in crystalline forms of PAZ with hydroxybenzoic acids (HBAs) and dihydroxybenzoic acids (DHBAs), as well as its salts are analyzed. Ten X-ray crystal structures of PAZ which include the reference drug, a tetrahydrofuran solvate (PAZ center dot THF) and eight salts with HBAs/DHBAs are reported. There is proton transfer from the carboxylic group of the coformer acid to the most basic nitrogen atom of the 2-aminopyrimidine ring of PAZ in all cases. Two salts were crystallized in neat form, while the remaining six are solvates and hydrates. The crystal structure of PAZ is stabilized by sulfonamide and 2-aminopyrimidine homosynthons of N-HMIDLINE HORIZONTAL ELLIPSISO and N-HMIDLINE HORIZONTAL ELLIPSISN hydrogen bonds in an R2(2)(8) ring motif. PAZ center dot HBA/DHBA salts consistently contain the aminopyridiniumMIDLINE HORIZONTAL ELLIPSIScarboxylate N+-HMIDLINE HORIZONTAL ELLIPSISO- synthon of the R2(2)(8) ring. The sulfonamide homosynthon of PAZ is disrupted in preference to the formation of N-HMIDLINE HORIZONTAL ELLIPSISO and N-HMIDLINE HORIZONTAL ELLIPSISN hydrogen bonds in salt structures. The presence of an additional basic nitrogen atom in the indazole ring of PAZ promotes hydration and solvation through the O-HMIDLINE HORIZONTAL ELLIPSISN hydrogen bond. Whereas the formation of salts is desirable for pharmaceutical formulation, the inclusion of adventitious solvent and/or water molecules with hydroxybenzoic acid coformers in the cocrystal-salt products is a limitation for this class of coformers. The stability problem faced with hydrates and solvates of PAZ center dot HBA/DHBA salts means that their formation must be carried out by strictly anhydrous procedures. The consistent occurrence of the aminopyridiniumMIDLINE HORIZONTAL ELLIPSIScarboxylate N+-HMIDLINE HORIZONTAL ELLIPSISO- ring synthon is discussed in relation to the previous results of Aakeroy, Nangia and Zaworotko groups on similar acid-base multi-component systems.1 aRai, Sunil, K.1 aBaidya, Debjani1 aNangia, Ashwini, K. uhttps://library.ncl.res.in/content/salts-solvates-and-hydrates-multi-kinase-inhibitor-drug-pazopanib-hydroxybenzoic-acids