Network pharmacology-based assessment of anti-inflammatory action of phytocompounds derived from Nigella sativa and Moringa oleifera

Abstract

Studies have shown that Nigella sativa and Moringa oleifera possess antiinflammatory activity, however, the molecular targets involved in their mechanisms of action are not known. A network-based pharmacology analysis was done to predict molecular targets and phytocompounds involved in the antiinflammatory activity of N. sativa and M. oleifera. Phytocompounds of N. sativa and M. oleifera were retrieved from Dr Duke's Phytochemical and Ethnobotanical databases and Indian Medicinal Plants, Phytochemistry and Therapeutics database. Target proteins were obtained from Binding DB. A compound-targetpathway network was constructed with the Cytoscape tool and a network of protein-protein interactions was established with the STRING database. Lead proteins identified from the compound-target-pathway network were further studied for their interactions with N. sativa and M. oleifera by molecular docking. Similarly, biological pathways involved in the anti-inflammatory activity of the phytocompounds were identified with the Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis. Forty-two and twenty-seven bioactive compounds from N. sativa and M. oleifera respectively were successfully identified corresponding to 98 targets that were screened out for anti-inflammation. Based on network pharmacology data and molecular docking, beta-sitosterone, astragalin, beta-amyrin and quercetin were predicted to inhibit key inflammatory proteins. Target proteins, including NR1H3, F2, AKT1, HSP90AA1, IL2, NFKB1, PTGS2, ALOX5, TNF-α, IL6 and IFN-ℽ, as well as signaling pathways such as TNF, MAPK, IL-17 and HIF-1 were linked to the anti-inflammatory activity of N. sativa and Moringa oleifera. Functional enrichment analysis predicted that 33 inflammatory pathways were modulated by N. sativa and M. oleifera which need further analyses for confirmation.