A novel Fe3O4@SiO2‐Pr‐Thiosemicarbazide‐Cu(II) as a magnetically separable catalyst was synthesized and further confirmed by FT‐IR, TGA, XRD, FE‐SEM, EDX, ICP‐AES, TEM, VSM, and XPS analyses. The catalytic efficiency of Fe3O4@SiO2‐Pr‐Thiosemicarbazide‐Cu(II) was examined in the one‐pot environmentally friendly synthesis of 1,2,3‐triazoles by reacting terminal alkynes, alkyl halides, and sodium azide in ethanol at 55°C. The results revealed Fe3O4@SiO2‐Pr‐Thiosemicarbazide‐Cu(II) nano–sizedcatalyst is advantageous in terms of excellent activity, high stability, and easily recoverable in the synthesis of 1,2,3‐triazoles. The mechanistic study of Fe3O4@SiO2‐Pr‐Thiosemicarbazide‐Cu(II) catalyzed synthesis of 1,2,3‐triazole is also supported by DFT calculations. The significant advantages of this catalytic system are mild reaction conditions, easy work‐up procedure, magnetic separation, heterogeneity, an excellent yield of the product, and recyclability without a notable decrease of catalytic potency for six runs. Further, histotoxicological assessment of synthesized 1,2,3‐triazoles was done on the Indian major carp Labeo rohita.
4-(tert-Butyl)-4-nitro-1,1-biphenyl has been synthesized, and its structure has been characterized by using some spectroscopic and single-crystal X-ray diffraction techniques. It crystallizes in a monoclinic crystal system with space group P21/n and unit cell parameters: a = 6.4478(3) Å, b = 9.2477(4) Å, c = 23.4572(9) Å, β = 95.114(4)°, V = 1393.11(10) Å3, Z = 4. The molecular structure has been solved by using the intrinsic phasing method. The crystal structure is stabilized by C-H···O interactions. Computational studies were performed using density functional theory (DFT) and Hartree-Fock (HF) methods. The optimized geometry obtained from DFT and HF in the gas phase was compared with solid-phase experimental data retrieved from single-crystal X-ray diffraction results. Frontier molecular orbitals, such as the HOMO/LUMO energy gap, the molecular electrostatic potential, and Mulliken atomic charges, have been investigated. The HOMO LUMO energy gap of 3.97 eV indicates that the molecule is soft and highly reactive. The Hirshfeld surface analysis and their associated fingerprint plots have been used to quantitatively validate the interactions. Further insilico molecular docking studies have been performed with the molecular target Type-II topoisomerase (PDB ID: 1JIJ) and their results suggest that 4-(tert-butyl)-4-nitro-1,1-biphenyl could be considered an anticancer drug.
Biphenyl is a preferred scaffold that can be found in a number of drugs due to its ability to bind with a wide variety of proteins having high specificity. In order to have better insights into the structure and properties of such useful molecules, the title compound is synthesized by standard chemical means. Direct methods were employed for X-ray structure determination. The molecular geometry has been optimized using the Hatree-Fock and Density functional theory methods. The electrostatic potential map (MEP) and molecular orbitals (FMOs) have been computed using the density functional theory. The theoretical characterization including HS and interaction contribution reveals the existence of a substantial number of H...H (64.3%) contacts. The three-dimensional energy frameworks have been used for the total interaction energy analysis. The molecular docking study with oncogene protein (PDB ID: 5P21) suggests that the molecule may lead to the development of some novel drugs for the treatment of cancer.
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