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Extended Abstract

Synthesis, Spectral Characterization Antimicrobial Activity and DFT Studies of Some Tetrahydropyrimidinones †

by
Maria Marinescu
1,*,
Christina-Marie Zălaru
1,
Anamaria Hanganu
2,
Cristina Stavarache
2 and
George Iuliu Marton
3
1
Department of Organic Chemistry, Biochemistry and Catalysis, University of Bucharest, 90-92 Soseaua Panduri, RO-050663 Bucharest, Romania
2
Institute of Organic Chemistry “C.D. Nenitzescu”, 202B Spl Independentei, RO-060023 Bucharest, Romania
3
Department of Organic Chemistry, University “Politehnica” of Bucharest, 1-7 Polizu bd., RO-011061 Bucharest, Romania
*
Author to whom correspondence should be addressed.
†
Presented at the 16th International Symposium “Priorities of Chemistry for a Sustainable Development” PRIOCHEM, Bucharest, Romania, 28–30 October 2020.
Proceedings 2020, 57(1), 52; https://doi.org/10.3390/proceedings2020057052
Published: 11 November 2020
(This article belongs to the Proceedings of The 16th International Symposium “Priorities of Chemistry for a Sustainable Development” PRIOCHEM)
Versions Notes

Dihydropyrimidine and tetrahydropyrimidine derivatives are pivotal heterocycles in medicinal chemistry. The reaction most often involved in the synthesis of these compounds is the multicomponent synthesis of Biginelli, which has been improved over the years [1].
Organic commercial and synthetic materials were used for the synthesis of the heterocyclic compounds. All compounds were characterized with physicochemical techniques (elemental analysis, 1H, 13C, FTIR and UV-Vis spectroscopy).
In this study a series of tetrahydropyrimidinones were synthesized in two steps: 1. Biginelli synthesis [2]; 2. alkylation of intermediates from step 1. The structures of all compounds were confirmed by 1H, 13C-NMR, FTIR, UV-VIS spectra and elemental analysis. A DFT analysis of molecular structure and frontier molecular orbitals HOMO-LUMO was performed using the GAMESS 2012 software [3,4,5,6]. All compounds were evaluated by qualitative and quantitative methods against a panel of selected bacterial and fungal strains.
It was found that the presence of nucleophilic group and symmetry of the molecule are advantages for a high antimicrobial activity.

References

  1. Kappe, C.O. 100 Years of the Biginelli dihydropyrimidine synthesis. Tetrahedron Lett. 1993, 49, 6937–6963. [Google Scholar] [CrossRef]
  2. Marinescu, M.; Berea, E.; Neculae, A.F.V.; Stavarache, C.E.; Hanganu, A.; Zalaru, C.M.; Marton, G.I. Synthesis, biological screening and DFT studies of the new tetrahydropyrimidine-benzo[d]imidazol compounds. Arch. Chem. Res. 2018, 2, 33. [Google Scholar] [CrossRef]
  3. Marinescu, M.; Emandi, A.; Marton, G.; Cinteza, L.O.; Constantinescu, C. Structural studies and optical nonlinear response of some pyrazole-5-ones. Nanosci. Nanotechnol. Lett. 2015, 7, 846–854. [Google Scholar] [CrossRef]
  4. Marinescu, M.; Tudorache, D.G.; Marton, G.; Zalaru, C.; Popa, M.; Chifiriuc, C.M.; Constantinescu, C. Synthesis, DFT study and antimicrobial features of some benzimidazole derivatives. J. Mol. Struct. 2017, 1130, 463–471. [Google Scholar] [CrossRef]
  5. Marinescu, M.; Cinteza, L.O.; Marton, G.I.; Marutescu, L.G.; Chifiriuc, C.M.; Constantinescu, C. Density functional theory molecular modeling and antimicrobial behaviour of selected 1,2,3,4,5,6,7,8- octahydroacridine-N(10)-oxides. J. Mol. Struct. 2017, 1144, 14–23. [Google Scholar] [CrossRef]
  6. Marinescu, M.; Tablet, C.; Potmischil, F.; Hillebrand, M. Experimental and theoretical study of the interaction of 3-carboxy-5,6-benzocoumarin with some 1,2,3,4,5,6,7,8-octahydroacridines and the corresponding N-oxides. Spectrochim. Acta A 2011, 81, 560–569. [Google Scholar] [CrossRef] [PubMed]
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MDPI and ACS Style

Marinescu, M.; Zălaru, C.-M.; Hanganu, A.; Stavarache, C.; Marton, G.I. Synthesis, Spectral Characterization Antimicrobial Activity and DFT Studies of Some Tetrahydropyrimidinones. Proceedings 2020, 57, 52. https://doi.org/10.3390/proceedings2020057052

AMA Style

Marinescu M, Zălaru C-M, Hanganu A, Stavarache C, Marton GI. Synthesis, Spectral Characterization Antimicrobial Activity and DFT Studies of Some Tetrahydropyrimidinones. Proceedings. 2020; 57(1):52. https://doi.org/10.3390/proceedings2020057052

Chicago/Turabian Style

Marinescu, Maria, Christina-Marie Zălaru, Anamaria Hanganu, Cristina Stavarache, and George Iuliu Marton. 2020. "Synthesis, Spectral Characterization Antimicrobial Activity and DFT Studies of Some Tetrahydropyrimidinones" Proceedings 57, no. 1: 52. https://doi.org/10.3390/proceedings2020057052

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