Heterocyclic compounds have emerged as potent medicinal agents in the 21st century. In the market, nearly 75% of the modern drugs are of heterocyclic origin. Pyran or oxine are the six-membered non-aromatic heterocyclic compound known for exhibiting multifarious pharmacological activities. The existing exploration involved discovering the ability of two 2-substituted pyran molecules; (R)-2-(but-3-enyl)-tetrahydro-2H-pyran (1) and (R)-2-((S)-2-ethylbut-3-enyl)-3,6-dihydro-2H-pyran (2) in inhibiting anti-inflammatory target activity cyclooxygenase-2 (COX-2) by molecular docking study utilizing Glide module of Maestro 9.1 software. In an addition, the ADME studies were carried out to establish the significant parameters like toxicity, profiling of pharmacokinetic parameters and ability to administer by the oral route. The applied molecular docking studies helped to explore the interaction of the 2-substituted pyrans compounds with the anti-inflammatory target COX-2 where a stable binding was observed with the polar glycine residues. The QikProp assisted prediction of ADME of the 2-substituted pyran compounds has shown to follow the Lipinski’s rule of five and is completely non-toxic. Overall, both the compounds have desired pharmacokinetic profile which emphasizes better druggability. Therefore, it may be concluded that the pyran ring of both structures instigated the interaction by the formation of hydrogen bonds. It necessitates that the pyran ring plays a crucial role in the COX-2 enzyme inhibition.
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