Molecular Docking Analysis of Quercetin and Diclofenac as Cox-2 Potential Inhibitors

• Main Authors: Christian Khoswanto, -, Siswandono, -
• Format: Article PeerReviewed
• Language: English; English; English; English
• Published: Ektodermal Displazi Grubu 2022
• Subjects: RK Dentistry; RK1-715 Dentistry
• Online Access: https://repository.unair.ac.id/118509/1/Molecular.pdf; https://repository.unair.ac.id/118509/2/Molecular.pdf; https://repository.unair.ac.id/118509/3/KARIL%20MOLECULAR.pdf; https://repository.unair.ac.id/118509/6/molecular.pdf; https://repository.unair.ac.id/118509/; http://www.jidmr.com/journal/contents-of-jidmr-2022-vol-15-no-2/
• Institution: Universitas Airlangga

Currently, many herbal medicines are being researched to accelerate the healing of tooth extraction wounds. Natural herbal medicines generally contain flavonoids to treat inflammation of the wound, which is a product of plant metabolism that has many phenolic structures. One type of flavonoid that is known to be able to play a role in overcoming inflammation in tooth extraction wounds is quercetin. Nowadays, there has been found many anti-inflammatory compounds from natural materials. However, there are no known chemical compounds, which is selectively inhibit COX-2. The purpose of this paper is to predict the mechanism of action of anti-inflammatory compounds from natural substances at the molecular level, as COX-2 inhibitors using the Molecular Docking Simulation method. The target or receptor compound is cyclooxygenase-2 (COX-2). Before the docking is done, the target compound must be prepared beforehand. The compound that has been downloaded from the RCSB PDB is displayed in the window through I PXX code, the water compounds and the cofactor should be removed so that can be ensured that the action is the test compound and the target compound. Docking done by native ligand on the receptor. Native ligands are prepared as well as on the above test preparation compounds. The calculation results of the natural compound quercetin that can bind COX-2 are indicated by energy and hydrogen bond interactions (ΔG). The results showed that the best hydrogen bond (ΔG) was quercetin compound which was characterized by the presence of 5 hydrogen bonds compared to diclofenac which only 2 hydrogen bonds occurred with the residues in the binding site. The rerank score also shows that the energy required for quercetin to interact with the COX-2 receptor is also smaller at -98.9 when compared to diclofenac which is -88.7 Quercetin compounds are predicted to have better in silico activity against COX-2 inhibition than diclofenac.