Non-steroidal anti-inflammatory drugs (NSAIDs) block the COX enzymes and reduce production of prostaglandins. Therefore, inflammation, pain and fever are reduced by all COX inhibitors. However, the COX-2 inhibitors may increase the risk of serious, even fatal, stomach and intestinal adverse reactions such as bleeding, ulcers and perforation of the stomach or intestines. To overcome these side-effects, the best strategy was to explore the pharmacological perspectives of novel class groups. In the present research, two molecules of 5,5-dimethyl-decahydro-5H-benzo[h]naphtho[1,2-c]chromene; (6aS,6bR, 8aR,10R,12bR)- 10,14-dihydroxy-5,5-dimethyl- 6,6a,6b,7,8,8a,9,10,11,12b-decahydro-5H-benzo[h]naphtho[1,2-c] chromene-8a-carbaldehyde (1) and (6aR,6bS,8aR,10R,12bR,14aR)-8a-acetyl-10-hydroxy-5,5-dimethyl-6,6a,7,8,8a,9,10,11,12b,14a-decahydro-5H-benzo[h]naphtho[1,2-c]chromen-14(6bH)-one (2) were screened for anti-inflammatory agent as the COX-2 inhibitor using PDB crystal structure (PDB ID: 3LN1) employing induced-fit molecular docking method utilizing the Maestro 9.1 software. The molecular docking studies revealed that both the ligands of 5,5-dimethyl-decahydro-5H-benzo[h]naphtho[1,2-c]chromene derivatives scaffold expressed noteworthy anti-inflammatory activity as the ligands bound strongly with the inflammatory mediator COX-2. Both the ligands displayed formation of 5 strong hydrogen bonding with the amino acid residues (Asn351, His183 and Thr181) of the biological target. Ligand 1 demonstrated the highest Dock Score of -9.75 Kcal/mol. From the obtained IFD data, it can be concluded that the ligands of this scaffold are the emerging and promising candidates for treating inflammatory responses in clinical practices. The research will inspire the scientists across the globe in developing more potent and better analogs of this scaffold for treating inflammatory conditions.
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