Structural isomers of saligenin-based β2-agonists: synthesis and insight into the reaction mechanism

2020 ◽  
Vol 18 (47) ◽  
pp. 9675-9688
Author(s):  
Anamarija Knežević ◽  
Jurica Novak ◽  
Anita Bosak ◽  
Marijana Vinković
Keyword(s):  
Reaction Mechanism ◽  
Computational Methods ◽  
Structural Isomers ◽  
Insight Into ◽  
Β2 Agonists

The unexpected emergence of β-aryl-β-aminoethanol isomers in the reaction between aromatic β-halohydrin and amines was analyzed by experimental and computational methods.

Computational Approaches to Predict the Non-canonical DNAs

2019 ◽  
Vol 14 (6) ◽  
pp. 470-479 ◽  
Author(s):  
Nazia Parveen ◽  
Amen Shamim ◽  
Seunghee Cho ◽  
Kyeong Kyu Kim
Keyword(s):  
Computational Methods ◽  
Genetic Instability ◽  
Computational Prediction ◽  
Structure And Function ◽  
Sequence Motifs ◽  
Computational Approaches ◽  
Functional Roles ◽  
And Function ◽  
Genetic Events ◽  
Insight Into

Background: Although most nucleotides in the genome form canonical double-stranded B-DNA, many repeated sequences transiently present as non-canonical conformations (non-B DNA) such as triplexes, quadruplexes, Z-DNA, cruciforms, and slipped/hairpins. Those noncanonical DNAs (ncDNAs) are not only associated with many genetic events such as replication, transcription, and recombination, but are also related to the genetic instability that results in the predisposition to disease. Due to the crucial roles of ncDNAs in cellular and genetic functions, various computational methods have been implemented to predict sequence motifs that generate ncDNA. Objective: Here, we review strategies for the identification of ncDNA motifs across the whole genome, which is necessary for further understanding and investigation of the structure and function of ncDNAs. Conclusion: There is a great demand for computational prediction of non-canonical DNAs that play key functional roles in gene expression and genome biology. In this study, we review the currently available computational methods for predicting the non-canonical DNAs in the genome. Current studies not only provide an insight into the computational methods for predicting the secondary structures of DNA but also increase our understanding of the roles of non-canonical DNA in the genome.

An atomic-level insight into the basic mechanism responsible for the enhancement of the catalytic oxidation of carbon monoxide on a Cu/CeO2 surface

2017 ◽  
Vol 19 (5) ◽  
pp. 3498-3505 ◽  
Author(s):  
Kenichi Koizumi ◽  
Katsuyuki Nobusada ◽  
Mauro Boero
Keyword(s):  
Carbon Monoxide ◽  
Reaction Mechanism ◽  
Catalytic Oxidation ◽  
Morphological Changes ◽  
Basic Mechanism ◽  
Atomic Level ◽  
Insight Into ◽  
Oxidation Of Carbon Monoxide

Reaction mechanism of CO molecules onto a Cu/CeO2 surface and morphological changes.

The crystal structure of human mitochondrial 3-ketoacyl-CoA thiolase (T1): insight into the reaction mechanism of its thiolase and thioesterase activities

2014 ◽  
Vol 70 (12) ◽  
pp. 3212-3225 ◽  
Author(s):  
Tiila-Riikka Kiema ◽  
Rajesh K. Harijan ◽  
Malgorzata Strozyk ◽  
Toshiyuki Fukao ◽  
Stefan E. H. Alexson ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Reaction Mechanism ◽  
Active Site ◽  
Quaternary Structure ◽  
Fatty Acyl ◽  
Physiological Importance ◽  
Loop Domain ◽  
Solution Studies ◽  
Hydrolysis Of ◽  
Insight Into

Crystal structures of human mitochondrial 3-ketoacyl-CoA thiolase (hT1) in the apo form and in complex with CoA have been determined at 2.0 Å resolution. The structures confirm the tetrameric quaternary structure of this degradative thiolase. The active site is surprisingly similar to the active site of theZoogloea ramigerabiosynthetic tetrameric thiolase (PDB entries 1dm3 and 1m1o) and different from the active site of the peroxisomal dimeric degradative thiolase (PDB entries 1afw and 2iik). A cavity analysis suggests a mode of binding for the fatty-acyl tail in a tunnel lined by the Nβ2–Nα2 loop of the adjacent subunit and the Lα1 helix of the loop domain. Soaking of the apo hT1 crystals with octanoyl-CoA resulted in a crystal structure in complex with CoA owing to the intrinsic acyl-CoA thioesterase activity of hT1. Solution studies confirm that hT1 has low acyl-CoA thioesterase activity for fatty acyl-CoA substrates. The fastest rate is observed for the hydrolysis of butyryl-CoA. It is also shown that T1 has significant biosynthetic thiolase activity, which is predicted to be of physiological importance.

Iodosobenzene-Mediated α-Acyloxylation of 1,3-Dicarbonyl Compounds with Carboxylic Acids and Insight into the Reaction Mechanism

2018 ◽  
Vol 83 (5) ◽  
pp. 2904-2911 ◽  
Author(s):  
Chitturi Bhujanga Rao ◽  
Jingwen Yuan ◽  
Qian Zhang ◽  
Rui Zhang ◽  
Ning Zhang ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Carboxylic Acids ◽  
Dicarbonyl Compounds ◽  
Insight Into

Further theoretical insight into the reaction mechanism of the hepatitis C NS3/NS4A serine protease

2015 ◽  
Vol 619 ◽  
pp. 97-102 ◽  
Author(s):  
José Ángel Martínez-González ◽  
Alex Rodríguez ◽  
María Pilar Puyuelo ◽  
Miguel González ◽  
Rodrigo Martínez
Keyword(s):  
Hepatitis C ◽  
Reaction Mechanism ◽  
Serine Protease ◽  
Theoretical Insight ◽  
Insight Into
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