Modulating intramolecular chalcogen bonds in aromatic (thio)(seleno)phene-based derivatives

Cristina Trujillo; Isabel Rozas; José Elguero; Ibon Alkorta; Goar Sánchez-Sanz

doi:10.1039/c9cp03694f

Modulating intramolecular chalcogen bonds in aromatic (thio)(seleno)phene-based derivatives

Cristina Trujillo, Isabel Rozas, José Elguero, Ibon Alkorta, Goar Sánchez-Sanz

Research output: Contribution to journal › Article › peer-review

Abstract

Intramolecular interactions have been proven to be the key to conformational control in drug-design. While chalcogen interactions have been shown to be present in certain ligands of the GK-GKRP target protein, in the present study, intramolecular chalcogen interactions through selenium are found to be even more promising since they form stronger interactions. Also, the flexibility/rigidity of the carbon backbone of the corresponding ligands is crucial in the conformational stability.

Original language	English
Pages (from-to)	23645-23650
Number of pages	6
Journal	Physical Chemistry Chemical Physics
Volume	21
Issue number	42
Early online date	9 Oct 2019
DOIs	https://doi.org/10.1039/c9cp03694f
Publication status	Published - 14 Nov 2019

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title = "Modulating intramolecular chalcogen bonds in aromatic (thio)(seleno)phene-based derivatives",

abstract = "Intramolecular interactions have been proven to be the key to conformational control in drug-design. While chalcogen interactions have been shown to be present in certain ligands of the GK-GKRP target protein, in the present study, intramolecular chalcogen interactions through selenium are found to be even more promising since they form stronger interactions. Also, the flexibility/rigidity of the carbon backbone of the corresponding ligands is crucial in the conformational stability.",

author = "Cristina Trujillo and Isabel Rozas and Jos{\'e} Elguero and Ibon Alkorta and Goar S{\'a}nchez-Sanz",

note = "Funding Information: This publication has emanated from research supported by Science Foundation Ireland (SFI 18/SIRG/5517). We are grateful to the Irish Centre for High-End Computing (ICHEC) for the provision of computational facilities. Publisher Copyright: This journal is {\textcopyright} the Owner Societies.",

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AU - Trujillo, Cristina

AU - Rozas, Isabel

AU - Elguero, José

AU - Alkorta, Ibon

AU - Sánchez-Sanz, Goar

N1 - Funding Information: This publication has emanated from research supported by Science Foundation Ireland (SFI 18/SIRG/5517). We are grateful to the Irish Centre for High-End Computing (ICHEC) for the provision of computational facilities. Publisher Copyright: This journal is © the Owner Societies.

PY - 2019/11/14

Y1 - 2019/11/14

N2 - Intramolecular interactions have been proven to be the key to conformational control in drug-design. While chalcogen interactions have been shown to be present in certain ligands of the GK-GKRP target protein, in the present study, intramolecular chalcogen interactions through selenium are found to be even more promising since they form stronger interactions. Also, the flexibility/rigidity of the carbon backbone of the corresponding ligands is crucial in the conformational stability.

AB - Intramolecular interactions have been proven to be the key to conformational control in drug-design. While chalcogen interactions have been shown to be present in certain ligands of the GK-GKRP target protein, in the present study, intramolecular chalcogen interactions through selenium are found to be even more promising since they form stronger interactions. Also, the flexibility/rigidity of the carbon backbone of the corresponding ligands is crucial in the conformational stability.

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JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 42

ER -

Modulating intramolecular chalcogen bonds in aromatic (thio)(seleno)phene-based derivatives

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