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    4D-QSAR investigation and pharmacophore identification of pyrrolo[2,1-c][1,4]benzodiazepines using electron conformational-genetic algorithm method
    (Taylor & Francis Ltd, 2016) Ozalp, A.; Yavuz, S. C.; Sabanci, N.; Copur, F.; Kokbudak, Z.; Saripinar, E.
    In this paper, we present the results of pharmacophore identification and bioactivity prediction for pyrrolo[2,1-c][1,4]benzodiazepine derivatives using the electron conformational-genetic algorithm (EC-GA) method as 4D-QSAR analysis. Using the data obtained from quantum chemical calculations at PM3/HF level, the electron conformational matrices of congruity (ECMC) were constructed by EMRE software. The ECMC of the lowest energy conformer of the compound with the highest activity was chosen as the template and compared with the ECMCs of the lowest energy conformer of the other compounds within given tolerances to reveal the electron conformational submatrix of activity (ECSA, i.e. pharmacophore) by ECSP software. A descriptor pool was generated taking into account the obtained pharmacophore. To predict the theoretical activity and select the best subset of variables affecting bioactivities, the nonlinear least square regression method and genetic algorithm were performed. For four types of activity including the GI(50), TGI, LC50 and IC50 of the pyrrolo[2,1-c][1,4] benzodiazepine series, the r(train)(2), r(test)(2) and q(2) values were 0.858, 0.810, 0.771; 0.853, 0.848, 0.787; 0.703, 0.787, 0.600; and 0.776, 0.722, 0.687, respectively.
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    Öğe
    Rhenium(V) Complexes Containing Mono- and Tridentate Imido Ligands: Crystal Structures, Spectroscopic Results and DFT Optimization
    (Bureau Scientific Publ, 2014) Schmitt, B.; Sabanci, N.; Dedeoglu, B.; Aviyente, V.; Hosten, E.; Gerber, T. I. A.; Habarurema, G.
    Rhenium(V) complexes containing the [ReX(PPh3)(2)](4+) (X = Br, I) moiety were studied. The reaction of N-(2-aminophenyl)salicylideneimine (H(3)pna) with trans-[ReOBr3(PPh3)(2)] produced the complex salt [Re(pna)Br(PPh3)(2)]0.5Br.0.5(ReO4) (1), in which the tridentate ligand pna is coordinated via a doubly deprotonated nitrogen (as an imide), an imino nitrogen and a deprotonated phenolate oxygen atom. The reaction of trans-[ReO(OEt)I-2(PPh3)(2)] with two equivalents of 2-aminophenol (H(3)ap) in ethanol led to the isolation of the '2 + 1' complex salt [Re(Hap)(H(2)ap)I(PPh3)(2)]I (2) in good yield. The Hap ligand is coordinated monodentately via the doubly deprotonated imido nitrogen, and H(2)ap is chelated bidentately through the neutral amino nitrogen and a deprotonated phenolate oxygen atom. The crystal structures of 1 and 2 were determined by X-ray single crystal diffraction. Spectroscopic results and DFT calculations are also reported.