Journal of Theoretical and Computational Chemistry

A novel chain-like coordination polymer [CuLCl₂(DMF)]_n (1) with helical double chains was synthesized using flexible bis(pyridylurea) ligand 1,1${}^{\prime }$-[oxybis(2,1-phenylene)] bis(3-pyridin-3-ylurea) (L) under solvothermal conditions and characterized by single-crystal X-ray diffraction and elemental analysis. A green grinding processing method was used to produce the required complex 1 nanorods, which featured good water dispersibility. The protective effect of the compound was evaluated in vivo, following the construction of the coronary heart disease (CHD) rat model and nano 1 treatment. The cardiac function promoted by nano 1 was measured using the left ventricular systolic diameter (LVID) and left ventricular ejection fraction (LVEF). The anti-oxidative activity of nano 1 was determined with an ROS detection kit. In addition, the interaction between the Cu(II) complex with protein NF-$\kappa$B was examined by molecular docking.

Three-dimensional structures of 62 polychlorinated biphenyl (PCB) congeners were optimized with the integral equation formalism polarizable continuum model (IEF-PCM) in combination with the density functional theory (DFT) method at 6-31G(d) level. By applying support vector machine (SVM) algorithm, a nonlinear quantitative structure–property relationship (QSPR) model was built to predict half-lives (log $t_{1∕2}$) of 62 PCBs in juvenile rainbow trout. The optimal SVM model based on the parameters $C$ of 854.721 and $\gamma$ of 0.0565 produces the root-mean-square (rms) errors of 0.0352 for the training set and 0.0446 for the test set, which are less than that of the previous models reported. The results suggest that it is feasible to build SVM models for the half-lives of PCBs with IEF-PCM and B3LYP/6-31G(d) for deriving structural descriptors.

The homology model of hSGLT2 (human sodium dependent glucose co-transporter 2) was used as a target for diabetes mellitus. Molecular docking and dynamics simulations were carried out on vitexin- and isovitexin-SGLT2 complexes with dapagliflozin as positive control. The results show that both vitexin and isovitexin have weaker binding energies compared to dapagliflozin, indicating that both ligands may exhibit weak anti-diabetic effects through inhibiting SGLT2. The poor binding mode of vitexin and isovitexin may be responsible for their weak anti-diabetic effect. These results are in accordance with the inhibitory activity against hSGLT2 in vitro test with the inhibitory rate 26.3% of vitexin and 11.2% of isovitexin at the dose of 10${}^{-5}$mol$\cdot$L${}^{-1}$. The results of calculation and in vitro test may explain the possible inhibiting mechanism of vitexin and isovitexin against SGLT2, and therefore enhance our understanding of the structure-activity relationships of SGLT2 inhibitors.

In the present study, four molecules have been designed by substituting various acceptor moieties around the triphenylamine donor moiety like 2-cyano acrylic acid (R), 2-methylene malonitrile (M1), 2-cyano acrylic acid methyl ester(M2), 2-(2-methylene-3-oxo-indan-1-ylidene)-malonitrile (M3), 2-(6,7-difluoro-2-methylene-3-oxo-indan-1-ylidene)-malonitrile (M4), respectively. CAM-B3LYP/6-31G (d, p) level of theory by using density functional theory (DFT) has been used for the investigation of optoelectronic properties of four new triphenylamine (TPA)-based donor materials (M1–M4) for organic solar cells. In comparison with the recently reported reference molecule, the optoelectronic properties of designed molecules were evaluated. M4 showed absorption maxima at 520nm due to extended conjugation with bridged thiophene group. Results of reorganization energy calculations also favor M4 exhibiting highest transfer rate of hole as depicted from its low reorganization energy of hole (${\lambda }_h)$.