Work

Theoretical Insight into Non-Covalent Complexes of Closo-Borate Anions [BnHn−1X]y− with Glycine

Year: 2025

Type: article

Abstract: Non-covalent contacts play a significant role in binding between fragments in supramolecular assemblies. Understanding the non-covalent binding capabilities of closo-borate anions and their derivatives is a significant research challenge, due to their ability to interact with biomolecules. The present work was focused on the theoretical study of non-covalent complexes between glycine and closo-borate anions [BnHn−1X]y− (X = H, NH3, OH, SH, F; n = 10, 12; y = 1, 2). The main binding patterns between glycine and cluster systems were defined, and the effect of the exo-polyhedral substituent on the stability of non-covalent complexes was analysed. Complexes based on ammonium and hydroxy derivatives of closo-borate anions [BnHn−1X]y− (X = NH3, OH; n = 10, 12; y = 1, 2) were the most stable among all the derivatives considered. The findings of this work can be applied to the design of non-covalent complexes of closo-borate systems with biomolecules.

Source: Computation

DOI: 10.3390/computation13120285

Authors: Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov, Alexandra A. Klyukina, Konstantin Y. Zhizhin, Nikolay T. Kuznetsov

Institutions: Russian Academy of Sciences, NS Kurnakova Institute of General and Inorganic Chemistry

Language: English

Topic: Boron Compounds in Chemistry

Subfield: Radiology, Nuclear Medicine and Imaging

Field: Medicine

Domain: Health Sciences

Open Access status: gold

Estimated APC paid: $2,172

Funder: Russian Science Foundation