Browsing by Author "Dumitrescu, Denisa"

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    5-Iodo-1-Arylpyrazoles as Potential Benchmarks for Investigating the Tuning of the Halogen Bonding
    (2020-12-17) Dumitrescu, Denisa; Shova, Sergiu; Man, Isabela C; Caira, Mino R; Popa, Marcel Mirel; Dumitrascu, Florea
    5-Iodo-1-arylpyrazoles are interesting templates for investigating the halogen bond propensity in small molecules other than the already well-known halogenated molecules such as tetrafluorodiiodobenzene. Herein, we present six compounds with different substitution on the aryl ring attached at position 1 of the pyrazoles and investigate them in the solid state in order to elucidate the halogen bonding significance to the crystallographic landscape of such molecules. The substituents on the aryl ring are generally combinations of halogen atoms (Br, Cl) and various alkyl groups. Observed halogen bonding types spanned by these six 5-iodopyrazoles included a wide variety, namely, C–I· · · O, C–I· · · π, C–I· · · Br, C–I· · · N and C–Br· · · O interactions. By single crystal X-ray diffraction analysis combined with the descriptive Hirshfeld analysis, we discuss the role and influence of the halogen bonds among the intermolecular interactions.
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    In Silico and Experimental Investigation of the Biological Potential of Some Recently Developed Carprofen Derivatives
    (Multidisciplinary Digital Publishing Institute, 2022-04-23) Dumitrascu, Florea; Udrea, Ana-Maria; Caira, Mino R.; Nuta, Diana Camelia; Limban, Carmen; Chifiriuc, Mariana Carmen; Popa, Marcela; Bleotu, Coralia; Hanganu, Anamaria; Dumitrescu, Denisa; Avram, Speranta
    The efficient regioselective bromination and iodination of the nonsteroidal anti-inflammatory drug (NSAID) carprofen were achieved by using bromine and iodine monochloride in glacial acetic acid. The novel halogenated carprofen derivatives were functionalized at the carboxylic group by esterification. The regioselectivity of the halogenation reaction was evidenced by NMR spectroscopy and confirmed by X-ray analysis. The compounds were screened for their in vitro antibacterial activity against planktonic cells and also for their anti-biofilm effect, using Gram-positive bacteria (Staphylococcus aureus ATCC 29213, Enterococcus faecalis ATCC 29212) and Gram-negative bacteria (Escherichia coli ATCC 25922 and Pseudomonas aeruginosa ATCC 27853). The cytotoxic activity of the novel compounds was tested against HeLa cells. The pharmacokinetic and pharmacodynamic profiles of carprofen derivatives, as well as their toxicity, were established by in silico analyses.
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    Synthesis and X-ray structure of a new pyrrolo[1,2-b]-pyridazine derivative
    (2005) Caira, Mino R; Dumitrascu, Florea; Draghici, Constantin; Dumitrescu, Denisa; Cristea, Mihaela
    The synthesis, characterization and X-ray crystal structure of 2-(4-chloro-phenyl)-7-methylpyrrolo[1,2-b]pyridazine are reported. The compound crystallizes in the space group P21/c (No.14) with a =3.8568(1), b = 11.0690(3), c = 26.4243(7) Å, β = 92.777(1)° and Z = 4. Accurate molecular parameters for the novel heterocyclic system were obtained from intensity data collected at 113K. The molecule assumes a planar conformation in the crystal and the packing is based on π-π stacking with interplanar spacing 3.400 Å, typical of aromatic molecules with potential for displaying useful optical properties.