Tautomerism of 9-acridinamines substituted at the exocyclic nitrogen atom in view of computational predictions and experimental findings

2004 ◽  
Vol 303 (3) ◽  
pp. 301-308 ◽  
Author(s):  
Agnieszka Wróblewska ◽  
Joanna Meszko ◽  
Karol Krzymiński ◽  
Youssif Ebead ◽  
Jerzy Błażejowski
2005 ◽  
Vol 18 (8) ◽  
pp. 870-879 ◽  
Author(s):  
Youssif Ebead ◽  
Agnieszka Wróblewska ◽  
Karol Krzymiński ◽  
Janusz Rak ◽  
Jerzy Błażejowski

Tetrahedron ◽  
2013 ◽  
Vol 69 (3) ◽  
pp. 1217-1228 ◽  
Author(s):  
Viktor O. Iaroshenko ◽  
Marcelo Vilches-Herrera ◽  
Ashot Gevorgyan ◽  
Satenik Mkrtchyan ◽  
Knar Arakelyan ◽  
...  

2021 ◽  
Vol 22 (21) ◽  
pp. 11397
Author(s):  
Andrés Rincón-Riveros ◽  
Duvan Morales ◽  
Josefa Antonia Rodríguez ◽  
Victoria E. Villegas ◽  
Liliana López-Kleine

Noncoding RNAs (ncRNAs) play prominent roles in the regulation of gene expression via their interactions with other biological molecules such as proteins and nucleic acids. Although much of our knowledge about how these ncRNAs operate in different biological processes has been obtained from experimental findings, computational biology can also clearly substantially boost this knowledge by suggesting possible novel interactions of these ncRNAs with other molecules. Computational predictions are thus used as an alternative source of new insights through a process of mutual enrichment because the information obtained through experiments continuously feeds through into computational methods. The results of these predictions in turn shed light on possible interactions that are subsequently validated experimentally. This review describes the latest advances in databases, bioinformatic tools, and new in silico strategies that allow the establishment or prediction of biological interactions of ncRNAs, particularly miRNAs and lncRNAs. The ncRNA species described in this work have a special emphasis on those found in humans, but information on ncRNA of other species is also included.


1984 ◽  
Vol 62 (11) ◽  
pp. 2186-2191 ◽  
Author(s):  
Marie-Rose Marre ◽  
Michel Sanchez ◽  
Robert Wolf ◽  
Joël Jaud ◽  
Jean Galy

Iminodiazophospholane 1 was obtained as monoclinic crystals, space group P21/c with a = 10.243(9), b = 17.236(5), c = 11.992(9) Å, and Z = 4. The structure was determined by single-crystal X-ray diffraction and was refined up to R = 0.056[Formula: see text]for 1342 reflections. The geometry of the molecule is that of a distorted tetrahedron with [Formula: see text] angles varying from 91.8° (ring angle) to 121.7° for [Formula: see text]. The diazophospholane ring has an envelope conformation where one of the 2 carbon atoms is at the tip. The three tricoordinated nitrogen atoms have a planar structure; the lone pairs on the two ring nitrogens have parallel orientation and both are orthogonal to the lone pair of the exocyclic nitrogen atom (N7). The P—N bond lengths are relatively short, falling between 1.620 Å and 1.669 Å, while the P2=N6 bond of 1.539 Å is among the smallest values ever reported. The multiplicities of the P—N bonds were assigned on the basis of an empirical method: 0.10 for the two cyclic P—N, 0.25 for the exocyclic P—N, and 0.60 for [Formula: see text] [Journal translation]


2019 ◽  
Author(s):  
Mohamed Shehata ◽  
Emel Timucin ◽  
Alessandro Venturini ◽  
Osman Ugur Sezerman

The study enclosed herein reports computational and experimental findings on the active and inactive conformations of the lipase from the family I.5. Given their high stability under extreme conditions, this lipase family, also called thermoalkalophilic liapses, are of high potential for industrial reactions. To this end, this study investigated the structural impact of 5 different organic solvents that are commonly used in industrial reactions, on the active and inactive conformations <i>in silico</i>. These findings were validated by the experiments which recruited the recombinant enzyme and analyzed organic solvent stability at different temperatures. <br>


2019 ◽  
Author(s):  
Mohamed Shehata ◽  
Emel Timucin ◽  
Alessandro Venturini ◽  
Osman Ugur Sezerman

The study enclosed herein reports computational and experimental findings on the active and inactive conformations of the lipase from the family I.5. Given their high stability under extreme conditions, this lipase family, also called thermoalkalophilic liapses, are of high potential for industrial reactions. To this end, this study investigated the structural impact of 5 different organic solvents that are commonly used in industrial reactions, on the active and inactive conformations <i>in silico</i>. These findings were validated by the experiments which recruited the recombinant enzyme and analyzed organic solvent stability at different temperatures. <br>


2016 ◽  
Vol 12 ◽  
pp. 2563-2569 ◽  
Author(s):  
Alena S Pankova ◽  
Pavel R Golubev ◽  
Alexander F Khlebnikov ◽  
Alexander Yu Ivanov ◽  
Mikhail A Kuznetsov

2-(Alkyl(aryl)amino)thiazol-4(5H)-ones can regioselectively be prepared from monoalkyl(aryl)thioureas and maleimides. In solution, the former heterocycles exist in a tautomeric equilibrium with 2-(alkyl(aryl)imino)thiazolidin-4-ones and the substituent on the exocyclic nitrogen atom governs the ratio of these tautomers. Isomers with the alkyl group in the endocyclic position can be obtained from N-methyl(ethyl)thioureas. 2D NMR spectroscopy and DFT calculations rationalize experimental results.


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