Browsing by Subject "Organic-inorganic hybrid materials"

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    Synthesis, structural and spectroscopic features, and investigation of bioactive nature of a novel organic-inorganic hybrid material 1H-1,2,4-triazole-4-ium trioxonitrate
    (Elsevier B.V., 2017) Gatfaoui S.; Issaoui N.; Mezni A.; Bardak F.; Roisnel T.; Atac A.; Marouani H.
    The novel inorganic-organic hybrid material 1H-1,2,4-triazole-4-ium trioxonitrate (TAN) have been elaborated and crystallized to the monoclinic system with space group P21/c and the lattice parameters obtained are a = 8.8517(15) Å, b = 8.3791(15) Å, c = 7.1060(11) Å, β = 103.776(7)°, V = 511.89(15) Å3 and Z = 4. In order to enhance (TAN) on the applied plan, biophysicochemical characterization of the title compound have been obtained with experimentally and theoretically. The crystal structure exposed substantial hydrogen bonding stuck between the protonated 1,2,4-triazole ring and the nitrate forming thus sheets parallel to the plans (−1 0 1). The three-dimensional supramolecular network is formed through the π … π interactions involving heterocyclic rings in these sheets. Assessment of intermolecular contacts in the crystal arrangement was quantified by Hirshfeld surface analysis and interactions were analyzed by orbital NBO and topological AIM approaches. This compound was also investigated by means of infrared spectroscopy, electrical conductivity, thermal analysis TG-DTA, and DSC. Moreover, the antioxidant properties of TAN were determined via the DPPH radical scavenging, the ABTS radical scavenging, hydroxyl radical scavenging, and ferric reducing power (FRP). Obtained results confirm the functionality of antioxidant potency of TAN. The molecular structure and vibrational spectral analysis of TAN have been reported by using density functional theory calculations at B3LYP/6-311++G(d,p) level of theory. Molecular docking behaviors of TAN along with well-known triazole antifungal agents (fluconazole, itraconazole, posaconazole, and voriconazole) with saccharomyces cerevisiae CYP51 (Lanosterol 14-alpha demethylase) were investigated. The potent of TAN as an inhibitor was discussed on the basis of noncovalent interaction profile. Furthermore, protonic conduction of this compound has been intentional in the temperature range of 295–373 K. © 2017 Elsevier B.V.
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    Synthesis and physic-chemical properties of a novel chromate compound with potential biological applications, bis(2-phenylethylammonium) chromate(VI)
    (Elsevier B.V., 2019) Trabelsi S.; Issaoui N.; Brandán S.A.; Bardak F.; Roisnel T.; Atac A.; Marouani H.
    The structure of bis(2-phenylethylammonium) chromate (VI) (2phCr) was determined from X-ray diffraction data. The compound crystallizes in the monoclinic system (space group C2/c) with the lattice parameters: a = 38.136 (2) Å b = 11.2334 (6) Å c = 8.1643 (4) Å; β = 98.480 (2) V = 3459.3 (3) Å 3 and Z = 8. The structure was solved from 3358 independent reflections with R = 0.034 and Rw = 0.1089. The structure consists of discrete anions (CrO 4 2− ) stacked in layers parallel to (b, c) plane at x = 1/4 and 3/4. These anions are connected to the 2-phenylethylammonium cations through N–H⋯O and C–H⋯O hydrogen bonds, forming a two-dimensional arrangement. Crystal structure and spectroscopic studies are reported for the 2phCr. In addition, Hirshfeld surfaces and two-dimensional fingerprint plots estimate the intermolecular interactions accountable for the generation of crystal packing. Furthermore, the title compound was screened for antibacterial activities against five pathogenic strains namely: Escherichia coli ATCC 8739, Salmonella typhimurium ATCC 14028, Staphylococus aureus ATCC 6538, Enterococcus feacium ATCC 19434 and Streptocoque B (Sreptococcus agalactiae) and antifungal activities against a clinical strain called Candida albicans ATCC 10231, corroborating significant activity. In silico investigation of bioactivity of 2phCr was performed via molecular docking analysis with four types of secreted aspartic proteinases (SAP, SAP1, SAP3, and SAP5) from Candida albicans to explore the antifungal properties in comparison to behavior of known antifungals used to treat Candida albicans, and with three types of β-ketoacyl acyl carrier protein synthase enzymes (KAS I (FabB), KAS II (FabF) and KAS III (FabH)) from Escherichia coli in comparison with that of aminothiazole, thilactomycin, and cerulerin antimicrobials. In addition, the complete assignments for 2phCr are reported considering monodentate coordination for the chromate group. © 2019 Elsevier B.V.