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首页> 外文期刊>New Journal of Chemistry >Syntheses, spectroscopic and crystallographic characterizations of cis- and trans-dispirocyclic ferrocenylphosphazenes: molecular dockings, cytotoxic and antimicrobial activities
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Syntheses, spectroscopic and crystallographic characterizations of cis- and trans-dispirocyclic ferrocenylphosphazenes: molecular dockings, cytotoxic and antimicrobial activities

机译：CIS-和反式水平环酰基膦酰基膦腈的合成，光谱和晶体表征：分子去扫描，细胞毒性和抗菌活性

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New cis-(4-6) and trans-dispirocyclic ferrocenylphosphazene derivatives (7-9) were obtained by reactions of hexachlorocyclotriphosphazene (N3P3Cl6) with N-alkyl-N-monoferrocenyldiamines of the formula FcCH(2)NH(CH2)(n)NHR [n = 2, R = CH3 (1); n = 2, R = C2H5 (2) and n = 3, R = CH3 (3)]. Characterizations of the products were performed using MS, FTIR, H-1, C-13 and P-31 NMR techniques. The crystal structures of 5 (with 8), 6, 7 and 9 were determined by X-ray crystallography. The most important result of this study was that the trans chiral phosphazenes crystallized as only one enantiomer. Studies of the antibacterial and antifungal activity of the phosphazenes (4-9) showed that compounds 6 and 7 were effective against P. vulgaris and K. pneumoniae. The cytotoxic activities of 4-9 against L929 fibroblasts and DLD-1 colon cancer cells were investigated. The necrotic effects of 4 and 7 were greater in the DLD-1 cell line than those in the L929 cell line. DFT calculations were carried out using the B3LYP functional with the LANL2DZ basis set to determine the energies, the orientations of the molecular orbitals (HOMOs and LUMOs) and the molecular electrostatic potential (MEP) surfaces of the partly substituted cyclotriphos-phazenes (6, 7 and 9). The results for 6, 7 and 9 revealed that these bonded to the active sites of A-DNA and B-DNA by weak non-covalent interactions, which was also supported by molecular docking investigations.
机译：通过用式FCCH（2）NH（CH2）（N）的N-烷基-N-单羰基二胺（2）NH（N）的N-烷基-N-单羰基二胺，得到新的CIS-（4-6）和反式水平环酰基膦酰胺衍生物（7-9）。 nhr [n = 2，r = ch3（1）; n = 2，r = c2h5（2）和n = 3，r = ch3（3）]。使用MS，FTIR，H-1，C-13和P-31 NMR技术进行产品的特征。通过X射线晶体学确定5（具有8），6,7和9的晶体结构。该研究的最重要结果是逆行磷腈仅作为一种对映体结晶。对磷腈（4-9）的抗菌和抗真菌活性的研究表明，化合物6和7对Vulgaris和K.Pneumoniae有效。研究了4-9对L929成纤维细胞和DLD-1结肠癌细胞的细胞毒性活性。 DLD -1细胞系中的4和7的坏死作用比L929细胞系中的细胞系更大。使用B3Lyp功能进行DFT计算，与LANL2DZ基础组进行，以确定部分取代的循环系统 - phazenes（6,7 9）。结果6,7和9的结果显示，通过弱的非共价相互作用，这些结果与A-DNA和B-DNA的活性位点键合，这也得到了分子对接调查的支持。

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