Abstract
Curcumin is an important bioactive component of turmeric and also one of the important natural products, which has been investigated extensively. The precise mode of action of curcumin and its impact on system level protein networks are still not well studied. To identify the curcumin governed regulatory action on protein interaction network (PIN), an interectome was created based on 788 key proteins, extracted from PubMed literatures, and constructed by using STRING and Cytoscape programs. The PIN rewired by curcumin was a scale-free, extremely linked biological system. MCODE plug-in was used for sub-modulization analysis, wherein we identified 25 modules; ClueGo plug-in was used for the pathway’s enrichment analysis, wherein 37 enriched signalling pathways were obtained. Most of them were associated with human diseases groups, particularly carcinogenesis, inflammation, and infectious diseases. Finally, the analysis of topological characteristic like bottleneck, degree, GO term/pathways analysis, bio-kinetics simulation, molecular docking, and dynamics studies were performed for the selection of key regulatory proteins of curcumin-rewired PIN. The current findings deduce a precise molecular mechanism that curcumin might exert in the system. This comprehensive in-silico study will help to understand how curcumin induces its anti-cancerous, anti-inflammatory, and anti-microbial effects in the human body.
Highlights
Derived compounds possess enormous potential for medicinal and therapeutic actions for the management of diseases and curcumin is one of the most suitable examples among them
Keeping the potential of above stated in silico approaches in view, topological parameters, network modulation of big interactions and Gene ontology (GO) investigation might offer a competent technique to exemplify the biomolecular mechanism of curcumin
STRING database was employed for generating the protein interaction network rewired by curcumin with 888 nodes (788 seed proteins & 100 connector proteins) (Supplementary Fig. 2)
Summary
Derived compounds possess enormous potential for medicinal and therapeutic actions for the management of diseases and curcumin is one of the most suitable examples among them. Many research studies have been published in the past dealing with the mode of action of curcumin yet inconclusive, and still the puzzle remains unsolved This pleiotropic potential of curcumin can be endorsed to its capability to interact with a huge interactome of biomolecular targets of cellular system that participate. The anti-reductionism view provides a bigger picture of biomolecular components system and how these components are interconnected through a complex web system of interactions, directing to a function of a living cell To solve this kind of complex proteome/genome networking, researchers generally use system biology and graph theory approaches and principles. The whole proteome is involved in important physiological and signalling tasks in the cellular system, and every expression of the protein modulates the whole interactome They rarely act alone and mostly form dynamic protein–protein interaction (PPI) networks to achieve multi-functionality and various cellular signalling pathways[10,11]. Keeping the potential of above stated in silico approaches in view, topological parameters, network modulation of big interactions and GO investigation might offer a competent technique to exemplify the biomolecular mechanism of curcumin
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