A series of novel 5-(1-aryl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-1H-tetrazoles 7(h-s) were designed and synthesized. Structural characterization was done by spectral and single crystal X-ray studies. The intermolecular interactions of compound 7n were quantified and visualized using Hirshfeld surface analysis. Structures of newly synthesized compounds were docked into active site of COX-2 enzyme PDB: 1CX2, 3.0 Å X-ray resolution and plausible binding modes were compared with standard drug Celecoxib. The results of molecular docking prompted the pharmacological studies for further optimization of identified selective inhibition. The compounds 7k, 7m, 7n, and 7q-s have shown excellent anti-inflammatory activity and compounds 7i, 7k, 7l, 7n, and 7s have exhibited anti-bacterial inhibitory potency in enzyme based assays.
Journal of Molecular Structure – Elsevier
Published: May 15, 2018
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