Molecular Simulation of Animal Milk Lactoferrins as Antiviral Agents against Rotavirus: Binding Mechanisms and Therapeutic Implications

Document Type : Research Articles

Authors

• Ali Javadmanesh ^{1, 2}
• Atefe Paknafs ¹
• Marjan Azghandi ¹

¹ Department of Animal Science, Faculty of Agriculture, Ferdowsi University of Mashhad, Mashhad, Iran

² Industrial Biotechnology Research Group, Research Institute of Biotechnology, Ferdowsi university of Mashhad, Mashhad Iran

10.22067/jcmr.2025.85043.1080

Abstract

Rotavirus infections impose a significant global health burden, particularly affecting infants and young children and causing severe gastroenteritis. To combat this viral pathogen, there is a growing interest in exploring the therapeutic potential of lactoferrins derived from different farm animal milk as antiviral agents. This study employed molecular simulation techniques to investigate the intricate binding mechanisms between different animal milk lactoferrins and rotavirus, providing insights into their molecular interactions. These animals included cow, sheep, camel, goat, horse, buffalo, in addition to humans. Molecular dynamics simulation techniques were employed using Gromacs software to simulate the interaction between animal milk lactoferrins and rotavirus. Precise computational models and simulations were conducted to investigate the binding mechanisms and identify critical amino acid residues involved. Our findings indicate that cow lactoferrin exhibits superior interaction with rotavirus compared to other lactoferrin sources. We identified specific binding sites and crucial amino acid residues responsible for these interactions. These results provide insights into the molecular determinants governing the strong binding affinity and specificity of lactoferrins towards rotavirus. This study provided valuable insights for the design of targeted antiviral strategies against rotavirus infections. Animal milk lactoferrins, particularly cow lactoferrin, demonstrated a promising potential as an antiviral agent against retroviruses. These findings enhanced our understanding of the molecular mechanisms underlying lactoferrin-mediated antiviral activity, paving the way for future experimental and clinical investigations in this field and supporting the development of efficient antiviral therapeutics against rotavirus.

Keywords

• Lactoferrin
• docking
• antiviral
• molecular dynamics

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