3D-QSAR modeling and molecular docking studies on a series of 2, 4, 5-trisubstituted imidazole derivatives as CK2 inhibitors.

Protein case in kinase II alpha subunit (CK2) plays an imperative function in treating cancer disease. Herein, we have performed a three-dimensional quantitative structure activity relationship (3D-QSAR), and molecular docking analysis on a novel series of 2, 4, 5-trisubstituted imidazole derivatives in order to design potent kinase II alpha subunit (CK2) inhibitors. The 3D-QSAR methods such as comparative molecular similarity indexes analysis (COMSIA), and the comparative molecular field analysis (COMFA) were investigate using twenty-four molecules of 2, 4, 5-trisubstituted imidazole derivatives as anticancer agent. The best COMFA and COMSIA models exhibit excellent Q2 values of 0.66 and 0.75 and R2 values of 0.98 and 0.99 respectively. To check the validity of the selected COMFA and COMSIA models, a variety of validation tests were utilized: Internal validation analyses, and externally validation beside Y-randomization according to the principles of the Organization for Economic Co-operation and Development (OECD), and the Golbraikh and Tropsha's criteria for the validation of 3D-QSAR models. The proposed models for COMFA and COMSIA analysis have been successful. The developed models, indicating that they were reliable for activity prediction. Based on the preceding results, we designed several new potent molecules. Such outcome can proffer helpful theoretical references for future experimental studies.Communicated by Ramaswamy H. Sarma.

Crystal structure and Hirshfeld surface analysis of (C7H9N4O2)[ZnCl3(H2O)].

In the title mol-ecular salt, 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetra-hydro-1H-purin-9-ium aqua-tri-chlorido-zincate(II), (C7H9N4O2)[ZnCl3(H2O)], the fused ring system of the cation is close to planar, with the largest deviation from the mean plane being 0.037 (3) Å. In the complex anion, the ZnII cation is coordinated by three chloride ions and one oxygen atom from the water ligand in a distorted tetra-hedral geometry. In the crystal, inversion dimers between pairs of cations linked by pairwise N-H⋯O hydrogen bonds generate R 2 2(10) rings. The anions are linked into dimers by pairs of O-H⋯Cl hydrogen bonds and the respective dimers are linked by O-H⋯O and N-H⋯Cl hydrogen bonds. Together, these generate a three-dimensional supra-molecular network. Hirshfeld surfaces were generated to gain further insight into the packing.

Crystal structure of tetra-aqua-bis-(1,3-dimethyl-2,6-dioxo-7H-purin-7-ido-κN7)cobalt(II).

The title complex, [Co(C7H7N4O2)2(H2O)4], comprises mononuclear mol-ecules consisting of a CoII ion, two deprotonated theophylline ligands (systematic name: 1,3-dimethyl-7H-purine-2,6-dione) and four coordinating water mol-ecules. The CoII atom lies on an inversion centre and has a slightly distorted octa-hedral coordination environment, with two N atoms of two trans-oriented theophylline ligands and the O atoms of four water mol-ecules. An intra-molecular hydrogen bond stabilizes this conformation. A three-dimensional supra-molecular network structure is formed by inter-molecular O-H⋯O and O-H⋯N hydrogen bonds.