Peptide-Membrane Docking and Molecular Dynamic Simulation of In Silico Detected Antimicrobial Peptides from Portulaca...

The main issue with clinical infections is multidrug resistance to traditional antibiotics. As they are essential to innate immunity, shielding hosts from pathogenic microbes, traditional herbal remedies are an excellent supplier of antimicrobial peptides (AMPs), vital parts of defensive systems. Nevertheless, little is known about the bioactive peptide components of most ethnobotanical species. Our goal in this study was to find new, likely AMPs from Portulaca oleracea (P. oleracea) using in silico studies. The P. oleracea transcriptome was gained from Sequence Read Archive (SRA) and quality controlled, then adapters and other low-quality reads were trimmed. Afterward, de novo assembled and translated open reading frames (ORFs) were determined. Next, the ORFs were filtered based on AMP physiochemical criteria and deep learning methods. Finally, the five selected putative AMPs docked with E. coli and S. aureus membranes that showed penetration in bilayers. In this step, PO2 was chosen as a candidate AMP to analyze with molecular dynamics (MD) simulations. Our data demonstrated that PO2 is more stable in E. coli than in S. aureus. Moreover, these predicted AMPs can be good candidates for in vitro and in vivo analysis.