Theoretical Investigations of Interactions Between 2-benzoxazolinone and Cun (n=1-13) Clusters, as Well as Their Binding to the N-malonyltransferase Enzymes
نویسندگان
1 Department of Exact Science, Khorezm mamun academy, Khiva, Uzbekistan
2 Department of Chemistry, Urgench State University, Urgench city, Uzbekistan
3 Department of Exact Science, Khorezm mamun academy, Khiva, Uzbekistan
4 Department of Exact Science, Khorezm mamun academy, Khiva, Uzbekistan
5 Faculty of Chemistry, Gdansk University of Technology, Gdańsk, Poland
6 Department of Exact Science, Khorezm mamun academy, Khiva, Uzbekistan
doi
10.22036/ncr.2025.517236.1466چکیده
Herein, we have conducted a theoretical investigation on the interaction between Cun (n=1-13) clusters and 2-benzoxazolinone (BO) using the range-separated exchange-correlation functional CAM-B3LYP within the density functional theory method. After considering the possible tautomeric structures of BO, we determined that the amide form is the most stable. Furthermore, our analysis revealed that the trimeric copper (Cu3) cluster is the most stable among all the Cu cluster sizes, with a calculated adsorption free energy of -23.41 kcal/mol for the adsorption of BO. Molecular docking analysis of the two least stable adsorptions of BO on Cu clusters has shown a strong binding between the N-malonyltransferase enzyme and the Cu-BO compound. This strong binding may potentially reduce the enzyme’s activity and hinder its ability to detoxify benzoxazolinones. Our results suggest that compounds formed by copper nanoclusters and BO could be a promising tool in combating fungi that cause diseases in cultivated plants.
