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1 Wiadomości Chemiczne

1 2024

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Konformacje salbutamolu w próżni oraz środowisku wodnym

100%

Czaja K. , Broda M.

2024

tom [Z] 78, 5-6

545--562

Salbutamol is a short acting, selective beta-2 adrenergic receptor agonist used to treat asthma, bronchitis, as well as prevent exercise induced bronchospasms. Although it is a small molecule, it has considerable conformational freedom. It has four polar groups (-OH and -NH) that can form a variety of intramolecular hydrogen bonds that stabilize individual conformations. It is well known, that such a intramolecular interactions greatly impact molecular properties, because the bioactive conformation of a given ligand could be stabilized by intramolecular hydrogen bonds. The aim of our research is to determine the preferred conformation of salbutamol, and to characterize the intramolecular interactions that stabilize its various conformers, both in a gas phase and in water modeled as a continuous dielectric. The analysis was carried out by B3LYP-D3 and MP2 methods with the 6- 311++G(d,p) basis set. The relative energies and geometrical parameters of intramolecular H-bonds are presented for six selected salbutamol conformers. Moreover, calculated monohydrates of lowest energy salbutamol conformer allow to estimate the interaction energy with water molecule and geometrical parameters of preferred complexes.