Published January 1, 2023
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Crystal structure, Hirshfeld surface analysis, computational and antifungal studies of dihydropyrimidines on the basis of salicylaldehyde derivatives
Creators
- 1. Univ Lorraine, CRM2, CNRS, F-54000 Nancy, France
- 2. Univ Carthage, Fac Sci Bizerte, Lab Chim Mat, Zarzouna 7021, Tunisia
- 3. Sivas Cumhuriyet Univ, Chem Dept, Sivas, Turkey
- 4. Sivas Cumhuriyet Univ, Adv Technol Res & Applicat Ctr, LC MS Lab, Sivas, Turkey
- 5. Baku State Univ, Nanores Ctr, Z Khalilov 23, AZ-1148 Baku, Azerbaijan
- 6. Azerbaijan State Oil & Ind Univ, Geotechnol Problems Oil Gas & Chem, Baku, Azerbaijan
- 7. Inst Petrochem Proc, K Ave 30, AZ-1005 Baku, Azerbaijan
Description
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.
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