Crystal structure and molecular docking studies of 1,2,4,5-tetraaryl substituted imidazoles

[摘要] 2-(4-Bromophenyl)-1-(3-chloro-2-methylphenyl)- 4,5-diphenyl-1 H -imidazole ( 1 ) and 1-(3-chloro-2-methylphenyl)-2-(4-chlorophenyl)-4,5-diphenyl-1 H -imidazole ( 2 ) were synthesized by one-pot four-component reactions. These compounds crystallize in the monoclinic crystal system with the space group P 2 1 / n . The crystal structures were solved by direct methods and refined by a full matrix least squares procedure to a final R value of 0.0572 ( 1 ) and 0.0588 ( 2 ) for 2748 and 2278 observed reflections, respectively. Molecular docking studies were implemented to understand the inhibitory activity of related compounds against glucosamine 6-phosphate (GlcN-6-P) synthase, the target protein for the antimicrobial agents.

[学科分类] 内科医学

[关键词] molecular docking;multi-component;single crystal;X-ray diffraction