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.

Crystal structure and Hirshfeld surface analysis of (CHNO)[ZnCl(HO)].

In the title mol-ecular salt, 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetra-hydro-1-purin-9-ium aqua-tri-chlorido-zincate(II), (CHNO)[ZnCl(HO)], 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 Zn cation is coordinated by three chloride ions and one oxygen atom from the water ligand in a distorted tetra-hedral geometry.

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

The title complex, [Co(CHNO)(HO)], comprises mononuclear mol-ecules consisting of a Co ion, two deprotonated theophylline ligands (systematic name: 1,3-dimethyl-7-purine-2,6-dione) and four coordinating water mol-ecules. The Co atom lies on an inversion centre and has a slightly distorted octa-hedral coordination environment, with two N atoms of two -oriented theophylline ligands and the O atoms of four water mol-ecules. An intra-molecular hydrogen bond stabilizes this conformation.