Bioinformatics studies of the anti-cancer effect wild type and mutant E۹K brazzein in docking with TLR۵

Background and Aim: Plants are one of the rich sources of the peptides with anti-cancer potential. brazzein is the smallest known sweet protein from the fruit of the African tree Pentadiplandra brazzeana, which is rich in amino acid lysine and due to its special structure and characteristics, seems to have anti-cancer properties through Toll-like receptor (TLR).Methods: In this study, in order to investigate the role of mutation in the residue glutamate (E۹K), wild-type and mutated models of brazzein were designed using Modeller software and the accuracy of the constructed models using SAVES and ModEval software was investigated. After selecting the optimal model, the interaction of mutated peptide and wild-type with TLR۵ receptor was investigated by HADDOCK server.Results: The results of docking brazzein with TLR۵ indicate a favorable association between the two proteins. It seems that brazzein can bind to and activate TLR۵ with high binding energy due to its special structure.Conclusion: Evidence from the docking of the brazzein mutant type in binding to the receptor shows that it does not change much from the wild-type in binding to the receptor. However, for confirmation, the results of this study require experimental and bioinformatical studies.

Keywords:

Anti-cancer peptides , Brazzein , Molecular docking , Mutation , Toll-like receptor.