Unleashing the potential of Arabian camel milk proteins: virtual screening confirms putative peptidome as highly effective anti-tubercular peptides.

Despite the testing of various small molecules and new drug entities, tuberculosis still represents a major health burden given the fact that it kills > 40.000 cases every single day. In the recent years, antimicrobial peptides (AMP) were proved their extraordinary activity against different bacterial species. In the present study, we examined the peptidome of Arabian camel milk proteins as AMP through computer-aided drug development approaches. Five proteins from Arabian camel milk sequences were downloaded from UniProt database followed by in silico digestion using AHPP server. The generated peptides were assessed for their anti-TB activity, biochemical properties, allergenicity, toxicity and membrane penetrability. Peptides passed fulfilled these criteria were then subjected to molecular docking via HPEPDOCK 2 and CABS-dock tools. Afterward, molecular dynamics (MD) were performed for best docked complex to assess the stability. Of the generated peptidome, only four peptides proved anti-TB activity, non-allergen, non-toxic and classified as cell-penetrating peptides. The five peptides were the best in terms of docking to thymidylate kinase and found to be stable after 120 ns of MD simulations as reflected by the low RMSD and RMSF change (< 0.5 nm). The putative peptidome of Arabian camel milk proteins is a potential AMP against M. tuberculosis but needs in vitro experimentation.