design of novel abcg2 inhibitor derivative of anticancer peptide affecting receptor in breast cancer: in silico study

Background and aim: one of the half transporter protein is abt-binding cassette subfamily g member 2 (abcg2) which present mainly in the plasma membrane and eliminate xenobiotics. however abcg2 overexpression mediator multidrug resistance (mdr) in some cancers as transports some anticancer drugs. numerous inhibitors of abcg2 have developed to overcome mdr. but low specificity and side effects of these inhibitors make us need to develop new drugs. in recent years, small peptide attracts huge attention because of several advantages to treat many disease inclusive cancers. however, choosing the right peptide for the drug target in the laboratory is time-consuming and costly. in silico studies can overcome these limitations. the aim of this study is the design and select peptides with the inhibitory effect of abcg2 transporter. methods: : in this study, 150 anticancer peptides from iacp server enrolled for predict and design of newly abcg2 inhibitor. the 2d and 3d structures of designed peptides were created with phyre2 and i-tasser respectively. the obtained structures of peptides were docked with the abcg2 using docking server hdock and the peptide with the maximum binding energy value was identified. results: result of study predicts >120 peptide with potential inhibitory property. anticancer activity of new design peptides showed 88-99% anticancer specificity. docking analysis showed that among 150 peptides were virtually screened 7 peptides showed high binding energy and among these peptides mwkwfhnvlssgqlladkwwawwynww identified as potential abcg2 inhibitor with a top docking score of -395.16. conclusion: our studies based on bioinformatics analysis revealed that some anticancer peptides can have inhibitory activity against abcg2 transporter that these peptides can be used to treat mdr.