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(searched for: doi:10.33945/sami/ecc.2020.7.4)
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Mohammad Hasan Kamel Attar Kar, Mohammad Yousefi
Published: 12 July 2022
Main Group Chemistry, Volume 21, pp 725-735; https://doi.org/10.3233/mgc-210174

Abstract:
A representative FeN4-doped conical carbon (C) scaffold was investigated for participating in interactions with the thio-substituted fluorouracil (SFU) anticancer drug by performing density functional theory (DFT) calculations. In this regard, all possible relaxation configurations of SFU at the doped tip of C scaffold were examined, in which three models were obtained including one horizontal relaxation configuration (FC1) and two vertical relaxation configurations (FC2 and FC3). The results indicate the highest stability and strength for FC1 model. Examining formations and strengths of interactions showed two medium strength interactions in each of FC1, FC2, and FC3 models. Moreover, the evaluated electronic molecular orbitals features indicated availability of sensor function for the proposed C scaffold towards the interacting SFU substance. As a consequence, the models were determined to work in dual functions of sensor and carrier towards drug delivery purpose of SFU anticancer drug.
Published: 15 June 2021
Journal of Mathematics, Volume 2021, pp 1-3; https://doi.org/10.1155/2021/8492991

Abstract:
A dendrimer is an artificially manufactured or synthesized molecule built up from branched units called monomers. In mathematical chemistry, a particular attention is given to degree-based graph invariant. The Narumi–Katayama index and its modified Narumi–Katayama index of a graph G denoted by NK (G) and NK ∗ (G) are equal to the product of the degrees of the vertices of G. In this paper, we calculate the Narumi–Katayama Index and modified Narumi–Katayama index for some families of dendrimers.
Hesam Safavi Gerdin, , Somayeh Tajik
International Journal of Environmental Analytical Chemistry pp 1-10; https://doi.org/10.1080/03067319.2020.1790548

Abstract:
The electrochemical behaviour of bisphenol A at modified graphite screen-printed electrode was studied using voltammetric technique. The prepared La3+/ZnO nanoflowers modified graphite screen-printed electrode (La3+/ZnO NFs/GSPE) exhibited more facile electron kinetics and enhanced current of about 2.5 when compared to the unmodified GSPE. Under optimum conditions, the La3+/ZnO NFs/GSPE detects the bisphenol A in the linear response ranging from 0.8 to 300.0 μM with a low limit of detection of 0.25 µM. Also, chronoamperometry was used to determine the diffusion coefficient (D = 1.1 × 10−5cm2/s). The method was successfully applied to the determination of bisphenol Ain real samples.
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