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Cyanide Chemistry

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Organometallic Chemistry".

Deadline for manuscript submissions: closed (31 October 2021) | Viewed by 5106

Special Issue Editor

Department of Organic and Inorganic Chemistry, Chemical Research Institute "Andrés M. del Río” (IQAR), University of Alcala, 28805 Alcalá de Henares-Madrid, Spain
Interests: organic chemistry; homogeneous and heterogeneous catalysis; metal-, organo- and photo catalysis; total synthesis; DFT calculations

Special Issue Information

Dear Colleagues,

The cyano group is a unique and important building block in organic transformations and is also used as ligands for organometallic chemistry. The cyano group is industrially very useful and is widely used in synthetic resins, drugs, pesticides, fertilizers, or gold extraction reagents. The versatility of the cyano group allows to convert it a wide variety of compounds as aldehydes, ketones, carboxylic acids, carboxamides, amides and heterocycles. Furthermore, it presents a highly performance for the development of multicomponent reactions. Its importance in these reactions accounts for the diversity of bond-forming processes and the high degrees of chemo-, regio- and stereoselectivity reached in many reported examples.

This Special Issue covers recent advances in the synthesis of organic and organometallic compounds containing the cyano group and its reactivity to provide compounds of interest in domains from biology to materials science. Contributions dealing with the synthesis and reactivity of cyano compounds to afford valuable molecules, the development of new transformations involving this group, as well as theoretical, kinetic, and mechanistic studies are welcome.

Dr. Estibaliz Merino
Guest Editor

Manuscript Submission Information

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Keywords

  • cyanide group
  • organometallic chemistry
  • organic synthesis
  • enantioselective transformations
  • multicomponent reactions
  • DFT calculations

Published Papers (2 papers)

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Research

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17 pages, 3829 KiB  
Article
Cyanide Hydratase Modification Using Computational Design and Docking Analysis for Improved Binding Affinity in Cyanide Detoxification
by Narges Malmir, Najaf Allahyari Fard, Yamkela Mgwatyu and Lukhanyo Mekuto
Molecules 2021, 26(6), 1799; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26061799 - 23 Mar 2021
Cited by 4 | Viewed by 2003
Abstract
Cyanide is a hazardous and detrimental chemical that causes the inactivation of the respiration system through the inactivation of cytochrome c oxidase. Because of the limitation in the number of cyanide-degrading enzymes, there is a great demand to design and introduce new enzymes [...] Read more.
Cyanide is a hazardous and detrimental chemical that causes the inactivation of the respiration system through the inactivation of cytochrome c oxidase. Because of the limitation in the number of cyanide-degrading enzymes, there is a great demand to design and introduce new enzymes with better functionality. This study developed an integrated method of protein-homology-modelling and ligand-docking protein-design approaches that reconstructs a better active site from cyanide hydratase (CHT) structure. Designing a mutant CHT (mCHT) can improve the CHT performance. A computational design procedure that focuses on mutation for constructing a new model of cyanide hydratase with better activity was used. In fact, this study predicted the three-dimensional (3D) structure of CHT for subsequent analysis. Inducing mutation on CHT of Trichoderma harzianum was performed and molecular docking was used to compare protein interaction with cyanide as a ligand in both CHT and mCHT. By combining multiple designed mutations, a significant improvement in docking for CHT was obtained. The results demonstrate computational capabilities for enhancing and accelerating enzyme activity. The result of sequence alignment and homology modeling show that catalytic triad (Cys-Glu-Lys) was conserved in CHT of Trichoderma harzianum. By inducing mutation in CHT structure, MolDock score enhanced from −18.1752 to −23.8575, thus the nucleophilic attack can occur rapidly by adding Cys in the catalytic cavity and the total charge of protein in pH 6.5 is increased from −6.0004 to −5.0004. Also, molecular dynamic simulation shows a stable protein-ligand complex model. These changes would help in the cyanide degradation process by mCHT. Full article
(This article belongs to the Special Issue Cyanide Chemistry)
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Review

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89 pages, 6033 KiB  
Review
Recent Advances on O-Ethoxycarbonyl and O-Acyl Protected Cyanohydrins
by Héctor Manuel Torres Domínguez, Luis Mauricio Hernández Villaverde and Ronan Le Lagadec
Molecules 2021, 26(15), 4691; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26154691 - 03 Aug 2021
Cited by 1 | Viewed by 2080
Abstract
Ethoxycarbonyl cyanohydrins and O-acyl cyanohydrins are examples of O-protected cyanohydrins in which the protecting group presents an electrophilic center, contributing to additional reaction pathways. The first section of this review describes recent advances on the synthesis of O-ethoxycarbonyl and O [...] Read more.
Ethoxycarbonyl cyanohydrins and O-acyl cyanohydrins are examples of O-protected cyanohydrins in which the protecting group presents an electrophilic center, contributing to additional reaction pathways. The first section of this review describes recent advances on the synthesis of O-ethoxycarbonyl and O-acyl protected cyanohydrins. Reactions using KCN or alkyl cyanoformates as the cyanide ion source are described, as well as organic and transition metal catalysis used in their preparation, including asymmetric cyanation. In a second part, transformations, and synthetic applications of O-ethoxycarbonyl/acyl cyanohydrins are presented. A variety of structures has been obtained starting from such protected cyanohydrins and, in particular, the synthesis of oxazoles, 1,4-diketones, 1,3-diketones, 2-vinyl-2-cyclopentenones through various methods are discussed. Full article
(This article belongs to the Special Issue Cyanide Chemistry)
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