Bharathi Nathan, Archana Prabahar, Sudheer Mohammed
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引用次数: 0
Abstract
Background: Rheumatoid arthritis (RA) is an inflammatory autoimmune disease that affects the synovial joints. Nearly 1.6 billion patients are affected by RA worldwide and the incidence of RA is about 0.5 to 1%. Recent studies reveal that immune cell responses and secretion of inflammatory factors are important for the control of RA.
Methods: In this study, a set of 402 phytochemicals with anti-inflammatory properties and 16 target proteins related to anti-inflammatory diseases were identified from the literature and they were subjected to network analysis. The protein-protein interaction (PPI) network was constructed using STRING (Search Tool for the Retrieval of Interacting Genes database) database. Visualization of the target gene-phytochemical network and its protein-protein interaction network was conducted using Cytoscape and further analyzed using MCODE (Molecular Complex Detection). The gene ontology and KEGG pathway analysis was performed using DAVID tool.
Results: Our results from the network approach indicate that the phytochemicals such as Withanolide, Diosgenin, and Butulin could act as potential substitute for anti-inflammatory drugs, including DMARDs. Genes such as Mitogen-activated protein kinase (MAPK) and Interleukin were found as hub genes and acted as best inhibitors for the target protein pathways. Curcumin, Catechin was also found to be involved in various signaling pathways such as NF-kappa B signaling pathway, ErbB signaling pathway and acted as the best inhibitor along with other candidate phytochemicals.
Conclusion: In the current study, we were able to identify Withanolide, Diosgenin, and Butulin as potential anti-inflammatory phytochemicals and determine their association with key pathways involved in RA through network analysis. We hypothesized that natural compounds could significantly contribute to the reduction of dosage, improve the treatment and act as a therapeutic agent for more economical and safer treatment of RA.
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Aims & Scope
Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design.
Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews, original research articles and letter articles written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, theoretical chemistry; computational chemistry; computer and molecular graphics; molecular modeling; protein engineering; drug design; expert systems; general structure-property relationships; molecular dynamics; chemical database development and usage etc., providing excellent rationales for drug development.
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