Abstract
The methanolic extract of Argyreia capitiformis stem was examined for anti-inflammatory activities following network pharmacology analysis and molecular docking study. Based on gas chromatography-mass spectrometry (GC-MS) analysis, 49 compounds were identified from the methanolic extract of A. capitiformis stem. A network pharmacology analysis was conducted against the identified compounds, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis and Gene Ontology analysis of biological processes and molecular functions were performed. Six proteins (IL1R1, IRAK4, MYD88, TIRAP, TLR4, and TRAF6) were identified from the KEGG pathway analysis and subjected to molecular docking study. Additionally, six best ligand efficiency compounds and positive control (aspirin) from each protein were evaluated for their stability using the molecular dynamics simulation study. Our study suggested that IL1R1, IRAK4, MYD88, TIRAP, TLR4, and TRAF6 proteins may be targeted by compounds in the methanolic extract of A. capitiformis stem to provide anti-inflammatory effects.
Highlights
Inflammation describes a biological process that occurs in tissues to protect the host against harmful stimuli, such as microorganisms and abnormal or damaged cells
Methanol was utilized as the solvent for extraction, resulting in a 1.34% yield. e GCMS analysis of the A. capitiformis stem methanolic extract revealed 49 compounds with different retention times and peak areas (Table 1 and Figure S1). e methanolic extract contained the following identified compounds: stigmast-4en-3-one (20.78%, RT: 58.161); hexadeca-2,6,10,14-tetraen1-ol, 3,7,11,16-tetramethyl, (E,E,E)- (18.36%, RT: 51.477); ursa-9(11),12-dien-3-one (10.35%, RT: 58.55); ursa9(11),12-dien-3-ol (6.89%, RT: 55.077); 2-(2-hydroxy-2phenylethyl)-3,5,6-trimethylpyrazine (5.21%, RT: 22.438); longipinane, (E)- (3.86%, RT: 61.245); urs-12-ene (2.95%, RT: 57.274); 2-hydrazino-8-hydroxy-4-phenylquinoline (2.29%, RT: 50.688); and friedelin (2.01%, RT: 59.511)
A Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis of potential target genes (IL1R1, IL-1 receptorassociated kinase 4 (IRAK4), myeloid differentiation factor 88 (MYD88), TIR domain-containing adaptor protein (TIRAP), Toll-like receptor 4 (TLR4), and TRAF6) revealed signaling pathways related with anti-inflammatory effects
Summary
Inflammation describes a biological process that occurs in tissues to protect the host against harmful stimuli, such as microorganisms and abnormal or damaged cells. Inflammation stimulates the immune system and regulates protective responses via immune cells, blood vessels, and molecular biological agents [1, 2]. Many chronic diseases, including cardiovascular and gastrointestinal illnesses, diabetes, rheumatism, and cancer, are associated with upregulated inflammation [3]. Chronic diseases represent a major human health concern according to the World Health Organization (WHO). E incidence of chronic inflammation-related disorders is expected to steadily increase in the United States (US) over the 30 years. 125 million people in the US were diagnosed with chronic diseases in 2000, with 61 million (21%) having multiple conditions [4,5,6].
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