Molecular docking studies and x-ray structure determination of 1-{4-(methylsulfonyl)‎phenyl}-5-phenyl-1h-tetrazole

Abstract EN

The structure of 1-{4-(methylsulfonyl)phenyl}-5-phenyl-1H-tetrazole was determined by Xray crystallography.

The latter crystallizes in the monoclinic space group Ia.

The cell dimensions of the azole are a = 12.2393 (6) Å, b = 12.4076 (6) Å, c = 10.0409 (5) Å,  = 112.5240 (5)°, V = 1408.50 (12) Å3, and Z = 4, and its structure was refined to R1 = 0.0230, wR2 = 0.0614.

The tetrazole ring is essentially planar, while the aryl rings at the 1- and 5-positions of this compound show consistent twist from the tetrazole plane, with tetrazole-aryl dihedral angles in the range of 38.63(4)° to 47.23(5)°.

No strong intermolecular hydrogen bonds were observed.

Docking study of the studied tetrazole with cyclooxygenase-2 enzyme was preformed.

Amino acid residues in the binding site that interact with the molecule were identified and their interactions with the ligand were discussed.