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- Title
In-Silico Design, Synthesis, and Pharmacological Evaluation of Oxadiazole-Based Selective Cyclo-oxygenase-2 Inhibitors.
- Authors
Kumar, Manish; Rani, Isha; Mujwar, Somdutt; Narang, Rakesh; Devgun, Manish; Khokra, Sukhbir lal
- Abstract
A series of oxadiazole-based five-membered heterocyclic derivatives was designed and synthesized with the intent of exclusive cyclo-oxygenase-2 (COX-2) inhibition to acquire anti-inflammatory activity without the presence of gastric toxicity. Oxadiazole-based novel analogs were designed by using bioisosteric substitutions and were screened against the macromolecular target by using docking-based virtual screening to identify their potential inhibitors. These selective COX-2 inhibitors were further evaluated for their stability within the binding cavity of macromolecular complex by performing molecular dynamic simulation for 100 ns. Selected compounds were synthesized by using Naphthalene-2-yl-acetic acid as a starting material based on the fundamental structure of naphthalene. The naphthalene ring and methylene bridge of naphthalene-2-yl-acetic acid were retained in the rational molecular design by replacing the carboxyl group with biologically significant groups like 1,3,4-oxadiazoles, with the goal of obtaining a novel, superior, and relatively safe anti-inflammatory molecule with better efficacy and optimized pharmacokinetics. Anti-inflammatory as well as analgesic properties of the compounds were evaluated experimentally for their pharmacological efficiency.
- Subjects
COMPUTER-assisted molecular design; CYCLOOXYGENASE 2 inhibitors; NAPHTHALENE derivatives; CARBOXYL group; DYNAMIC simulation
- Publication
Assay & Drug Development Technologies, 2023, Vol 21, Issue 4, p166
- ISSN
1540-658X
- Publication type
Article
- DOI
10.1089/adt.2022.090