Adsorption Process of Various Antimicrobial Peptides on Different Surfaces of Cellulose

Abstract

Current antimicrobial challenges in hospitals, pharmaceutical production units, and food packaging have motivated the development of antimicrobial agents, among them the antimicrobial compounds based on cellulose and peptides. Herein, we develop molecular dynamics (MD) models to dissect and characterize the adsorption process of antimicrobial peptides (AMPs) such as protegrin 1, magainin 2, and cyclic indolicidin on various surfaces of cellulose including [−1−10], [1−10], [−100],[100], [−110], and [110]. Our results suggest that the magainin 2 antimicrobial peptide loses most of its initial helix form, spreads on the cellulose surface, and makes the most rigid structure with [110] surface. The cyclic indolicidin peptide has the lowest affinity to adsorb on the cellulose surfaces, and the protegrin 1 peptide successfully adsorbs on all the proposed cellulose surfaces. Our MD simulations confirmed that cellulose can improve the corresponding peptides' structural stability and change their secondary structures during adsorption. The [−1−10] and [100] surfaces of cellulose show considerable affinity against the AMPs, exhibiting greater interactions with and adsorption to the peptides. Our data imply that the stronger adsorptions are caused by a set of Hbonds, van der Waals, and electrostatic interactions, where van der Waals interactions play a prominent role in the stability of the AMP-cellulose structures. Our energy analysis results suggest that glutamic acid and arginine amino acids have key roles in the stability of AMPs on cellulose surfaces due largely to stronger interactions with the cellulose surfaces as compared with other residues. Our results can provide useful insight at the molecular level that can help design better antimicrobial biomaterials based on cellulose.

Mimicking Natural-Colored Photonic Structures with Cellulose-Based Materials

“…For instance, pure CNC thin films are known for their toughness but lack flexibility, besides by introducing hydroxypropyl cellulose (HPC) or chitosan/chitin into the matrix, the cellulose-based composite material's flexibility can be significantly improved [152][153][154][155][156][157][158]. Previous research in this field has also explored the incorporation of inorganic materials like metallic nanoparticles [159][160][161][162], infiltration of proteins or amino acids [163][164][165][166] or the addition of organic units through careful surface modification [153,167], resulting in materials that exhibit unique chiroptical properties and are capable of changing color under applied pressure [152,154,155,[168][169][170][171][172][173].…”