Neelam Krishna Shraddha Vishwakarma Pramod Katara Computational Omics Lab, Centre of Bioinformatics, IIDS, University of Allahabad, Prayagraj- (UP), India Network Biology ISSN 2220-8879 http://www.iaees.org/publications/journals/nb/online-version.asp 2024 14 4 293 304 International Academy of Ecology and Environmental Sciences Hong Kong 23 June 2024 30 July 2024 1 December 2024 milk metabolites molecular docking Renin-Angiotensin System dairy products biological network human physiology To maintain healthy human physiology and promote growth and development, it is imperative to consume milk, which provides essential nutrients like vitamins and minerals. However, cow milk compounds contain different types of molecules, which may elicit varied responses within individuals. Milk metabolites are studied to impact several human biological processes that result in altered physiology. The Renin-Angiotensin System (RAS) is responsible for regulating blood pressure and maintaining a proper balance of fluids and electrolytes. However, impaired regulation of RAS may cause medical conditions such as heart failure, kidney disease, or hypertension. RAS is one of the studied systems, whose proteins reportedly interacted with and were affected by milk metabolites. The study attempts to find milk metabolites with high affinity towards RAS-proteins, and results from circumstances of interaction between them. Molecular docking between milk metabolites and RAS-proteins' and an interaction network was utilized to achieve the objective. In total 206 milk metabolites and 13 Ras proteins are considered for the study. Network analysis depends on the docking score, which helps us understand the interaction between milk molecules. Based on free energy analysis study indicates that out of 206, 35 milk metabolites showed free energy less than -8 Kcal/mol, which indicates high binding affinity between these metabolites with 12 RAS-proteins. Four RAS proteins, i.e., ANPEP, CTSA, MRGPRD, and ACE, were found to have significantly interacted with more than 15 milk metabolites. Based on binding affinity, we can predict whether the specific metabolites with effective binding scores modulate the function of specific RAS proteins. http://www.iaees.org/publications/journals/nb/articles/2024-14(4)/interaction-profiling-of-cow-milk-metabolites.pdf