Crystal structure, Hirshfeld surface analysis, computational and antifungal studies of dihydropyrimidines on the basis of salicylaldehyde derivatives

We herein reported the synthesis of dihydropyrimidines 1 and 2 on the basis of nitro and brominated salicylaldehyde derivatives by Biginelli reaction in microwave conditions in the presence of cheap low toxic copper triflate. The structures of both compounds were investigated by the X-ray single-crystal diffraction method. The presence of non-covalent interactions and their impact on crystal structure was determined. In addition, the conformation of the dihydropyrimidine ring was also studied. In order to understand the molecular interactions in their structure, the Hirshfeld surface and contacts enrichment analyses were performed. Moreover, the biological activity of synthesized compounds was also investigated against Candida albicans and Aspergillus niger fungi. Finally, computational studies of the related compounds were performed at M062X/6-31G(d) level in the water and molecular docking calculations were done against the thymidylate kinase of Candida albicans.