In silico study of lactoferrin as an anticancer, anti-viral, and anti-bacterial bioactive compound and disease diagnostic marker.

Abstract

Studying the interaction of proteins and genes by current computational methods is effective in new drug design. Considering the special role of lactoferrin (Lf) identifying its action mechanism is a new gate to the targeted treatment of some diseases. This study aimed to investigate the molecular interaction of Lf with virus spike, the bacterial cell binding receptor, and the proteins involved in apoptosis by in silico research. The docking results showed that the amino acids involved in the interaction between the spike virus of COVID-19 with the ACE2 receptor were similar to the amino acids in the interaction between the virus spike and Lf, and the binding between Lf and the viral spike was more inclined. The N-terminus of Lf interacted with the N-terminus region of the CD14, which contains the binding sites of bacterial lipopolysaccharide to the cell. Lf can compete for binding with bacterial lipopolysaccharides. The results related to the docking of TP53, BAX, and BAK1 gene promoters and Lf showed that Lf with one or more amino acids that are responsible for binding to DNA interacted with TP53 and BAX genes with higher binding affinity. In all protein and protein-gene interactions, the N-lobe region of Lf, which is its functional region, is involved in these interactions, and the anticancer, antibacterial, and antiviral, roles of Lf are related to this region. Lf is important as a medicinal supplement for treating COVID-19 and cancer.