Abstract

MOLECULAR DOCKING AND SYNTHESIS OF 5- ACETYL PYRIMIDINE 2, 4, 6 TRIONE BASED CHALCONES

T. Shilpa* and K. Varalakshmi Devi

Abstract

In an attempt to find a novel, potent, selective and less toxic anti inflammatory agents, a series of sixteen 5- acetyl pyrimidine 2, 4, 6 trione based chalcones were designed and evaluated. Docking studies were performed using patch dock software server against the COX-2 receptor (5PP1). Patchdock was used to study the protein ligand interactions. Physicochemical properties, solubility, pharmacokinetics, drug likeness and bioactivity scores of designed compounds were evaluated by using molinspiration software and Swiss ADME software. According to patch dock results the compound M2 showed that highest affinity to COX-2 (5PP1) receptor with an ACE value of – 238.55. M16 showed that lowest affinity with an ACE value 13.92. Lower the ACE values higher will be the activity. The most active compounds among the designed compounds were synthesized and characterized by spectral analysis.

Keywords: 5-acetyl pyrimidine 2, 4, 6 trione based chalcones, Patch Dock, molinspiration software, Swiss ADME software, anti inflammatory activity.