The current investigation is a molecular docking study which involves exploration of anti-inflammatory potentials of two pyran molecules; 2-(but-3-en-1-yl)-5-nonyltetrahydro-2H-pyran (1) and 5-(7-butoxydodecyl)-2-(2-ethylbut-3-en-1-yl)-3,6-dihydro-2H-pyran (2) as non steroidal anti-inflammatory candidates (NSAIC) by inhibiting the most imperative biological target COX-2, utilizing Glide module of Maestro 9.1 software. Additionally, abbreviated ADME studies were performed using QikProp module to determine the significant parameters such as probable toxic effects, pharmacokinetic profiling and suitability in oral administration of the candidates. The amino acid residue Gln 172 seems to play a major role in the protein-ligand interaction. Both the structures 1 and 2 successfully made hydrogen bonding interaction with the inflammatory target COX-2. Structure 2 fits relatively more stable at the active site of COX-2 owing to the formation of one more stable hydrogen bonds with Thr 181 and also having a higher Glide score (-8.28 kcal/mol) than the structure 1 (-8.01 kcal/mol). The two compounds have the perspective of desired pharmacokinetic and safety profile.
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