Molecular Docking Studies and X-ray Structure Determination of 1-{4-(Methylsulfonyl)phenyl}-5-phenyl-1H-tetrazole

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) A, b = 12.4076 (6) A, c = 10.0409 (5) A,  = 112.5240 (5)°, V = 1408.50 (12) A 3 , 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.