Informatics in Medicine Unlocked (Jan 2023)
Quercetin and chlorogenic acid as bioactive compounds show promising docking site interaction and reveal these bioactive compounds as potential targets for rheumatoid arthritis
Abstract
Rheumatoid arthritis (RA) is a chronic, inflammatory, widespread autoimmune disease that affects the joints to varying degrees in individuals. Molecular studies of RA have revolutionized our understanding of the pathogenesis, although the etiology is still unknown. Natural phytochemicals like quercetin, chlorogenic acid and their derivatives show promising bioactive effects. Such bioactive compounds have undergone significant investigation for their antiarthritic, antidiabetic, antioxidant, antibacterial, anti-Alzheimer's, anti-inflammatory, cardiovascular, and wound-healing activities. The utilization of drug-delivery technologies that enhance the bioavailability of these bioactive substances has been exploited. The purpose of the study was to define the potent therapeutic effect and interactions of compounds (quercetin and chlorogenic acid) on RA targets by means of computational approaches. Data for both compounds with strong pharmacological effects i.e., absorption, distribution, metabolism, excretion, and toxicity were assessed. Possible RA targets were recognized via the Gene Expression database, Venn analysis, protein–protein interaction network (PPI) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway development. Potential of compounds were determined using AutoDock Vina. To observe the mechanisms fundamental for compounds target prediction, gene ontology enrichment analysis, KEGG, and network modeling analyses were executed. By means of associating the predicted target data with the targets of RA-related compounds, all potential targets might be associated with treatment of RA including key potential targets like PTGS1, ESR1, AR, PGR, CHRM3, PPARG, CHRM2, BCL2, CASP3, and RELA. Lastly, the compounds and potential target proteins were evaluated by molecular docking analysis and compared with the ligands of the protein. Furthermore, this research provides a compact basis for additional experimental studies. The present study highlights the importance of potential target genes expression and their functional annotation involved in the RA disease. This study also highlights that both quercetin and chlorogenic acid are significant inhibitors and bind to the RA disease proteins which is a good indicator towards the potential capability and application of these natural compounds in pharmaceutical and drugs development industry.
