In silico study of anthocyanin and ternatin flavonoids for the treatment of inflammation-related diseases using molecular docking analysis

Abstract

Inflammatory markers such as cyclooxygenase (COX)-2, inducible nitric oxide synthase (iNOS), myeloperoxidase (MPO), and prostaglandin (PEG) are widely known as major targets in discovering natural anti-inflammatory drugs for the treatment of inflammationrelated diseases. Non-steroidal anti-inflammatory drugs (NSAIDs) such as ibuprofen and aspirin are mostly used at present, however, some NSAIDS have been reported to cause gastrointestinal side effect due to ligand-protein interaction. Molecular docking is a promising tool to study such modes of interaction. In this study, we evaluated the potential use of anthocyanin and ternatin flavonoids as natural anti-inflammatory agents for treatment of inflammatory-related diseases using in silico molecular docking assay. Automated docking study using Protein-Ligand ANT System (PLANTS) and AutoDock Vina was performed with various ligand molecules, including ibuprofen, anthocyanin, and ternatin against the protein crystal structures of COX-1, COX-2, iNOS, and MPO. The in silico data demonstrated that ibuprofen bound effectively to the active site of COX-1 and MPO with minimum binding energy, yet the compound required more energy to bind the active site of COX-2. Ternatin flavonoid was bound to COX-2 and iNOS with minimum binding energy. In terms of binding energy, anthocyanin flavonoid was found to be effective for inhibiting COX-1, COX-2, and iNOS. These results suggested that anthocyanin and ternatin flavonoids may potentially be developed as anti-inflammatory drug candidate for the treatment of inflammatory-related diseases.

Molecular Docking Prediction and in Vitro Studies Elucidate Anti-inflammatory Effect of Garcinia Extract Against Inducible Nitric Oxide Synthase and Cyclooxygenase-2 Targets

“…NSAIDs like sodium diclofenac and ibuprofen have shown interaction with iNOS with binding energy (ΔG) of about − 6.7kcal/mol and − 7.50kcal/mol respectively [53,54]. Also, it has been reported that diclofenac binds to Ser530 and Tyr385 residues of COX-2 active site [55].…”

“…Our study has shown lower binding energy (ΔG= -9.46kcal/mol) between garcinol and iNOS rendering it a potent inhibitor. Several studies have reported many natural inhibitory ligands for iNOS and COX-2 by molecular docking analysis [51,54,[56][57][58][59]. It is well established that non-steroidal anti-in ammatory drugs (NSAIDS) operate by suppressing the release of prostaglandins by inhibiting COX-2.…”

Molecular docking prediction and in vitro studies elucidate anti-inflammatory effect of Garcinia extract against inducible nitric oxide synthase and cyclooxygenase-2 targets

“…Studies have shown that anti-inflammatory drugs (NSAIDs) such as dexamethasone and indomethacin inhibit iNOS and COX-2 [5,81]. NSAIDs like sodium diclofenac and ibuprofen have shown interaction with iNOS with binding energy (ΔG) of about -6.7 kcal/mol and -7.50 kcal/mol, respectively [82,83]. Also, it has been reported that diclofenac binds to Ser530 and Tyr385 residues of the COX-2 active site [84].…”