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




1,5-diaryl tetrazoles; COX-2 inhibitors; Methylsulfonyl phenyl; Crystal structure; AutoDock Vina; Molecular docking.

How to Cite

Al-Hourani, B. (2021). Molecular Docking Studies and X-ray Structure Determination of 1-{4-(Methylsulfonyl)phenyl}-5-phenyl-1H-tetrazole. Jordan Journal of Chemistry (JJC), 10(1), 34-40. Retrieved from (Original work published March 5, 2015)


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, b =112.5240 (5)°, V =
1408.50 (12) Å
, 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.