The study of the interaction of antimicrobial peptide cycloviolacin o2 with bacterial membrane by molecular dynamic simulation

Cyclotides are small disulfide rich peptides isolated from plants. Cyclotides have a range of biological activities including anti-HIV, insecticidal, anti-tumor and anti-microbial. Because of the ever-increasing number of drug resistant bacteria, healthcare worldwide is facing a serious challenge and there is an urgent need for novel compounds to treat disease. Cyclotides have high potential to become the next generation of bio-active compounds.
In this study, to evaluate the antimicrobial effect of cyclotides isolated from the Iranian violet we put cycloviolacin O2 near the bacterial model membrane and molecular dynamics simulations were performed for 200 nanoseconds. analysis show that cycloviolacin O2 adsorbs onto the membrane and it seems that hydrogen bonds have an important role in peptide adsorption onto the membrane. Over the simulation times, peptide remaining on the membrane surface and doesnt Penetrate into it, While the presence of peptide in the membrane surface increases irregularity of hydrocarbon chains.