title: Exploring biological effects of MoS2 nanosheets on native structures of α-helical peptides.
abstract: Recent reports of mono- and few-layer molybdenum disulfide (MoS2), a representative transition metal dichacogenide (TMD), as antibacterial and anticancer agents have shed light on their potential in biomedical applications. To better facilitate these promising applications, one needs to understand the biological effects of these TMDs as well, such as their potential adverse effects on protein structure and function. Here, we sought to understand the interaction of MoS2 nanosheets with peptides using molecular dynamics simulations and a simple model polyalanine with various lengths (PAn, n = 10, 20, 30, and 40; mainly α - helices). Our results demonstrated that MoS2 monolayer has an exceptional capability to bind all peptides in a fast and strong manner. The strong attraction from the MoS2 nanosheet is more than enough to compensate the energy needed to unfold the peptide, regardless of the length, which induces drastic disruptions to the intra-peptide hydrogen bonds and subsequent secondary structures of α - helices. This universal phenomenon may point to the potential nanotoxicity of MoS2 when used in biological systems. Moreover, these results aligned well with previous findings on the potential cytotoxicity of TMD nanomaterials.
authors.affiliation: School for Radiological and Interdisciplinary Sciences (RAD-X) and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, Suzhou 215123, China.
authors.forename: Zonglin
authors.initials: Z
authors.lastname: Gu
authors.affiliation: School for Radiological and Interdisciplinary Sciences (RAD-X) and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, Suzhou 215123, China.
authors.forename: Weifeng
authors.initials: W
authors.lastname: Li
authors.affiliation: Computational Biological Center, IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598, USA.
authors.forename: Linbi
authors.initials: L
authors.lastname: Hong
authors.affiliation: School for Radiological and Interdisciplinary Sciences (RAD-X) and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, Suzhou 215123, China.
authors.forename: Ruhong
authors.initials: R
authors.lastname: Zhou
mesh_terms: D004220:Disulfides / Q000737:chemistry*; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D008982:Molybdenum / Q000737:chemistry*; D049329:Nanostructures / Q000737:chemistry*; D010455:Peptides / Q000737:chemistry*; D017510:Protein Folding; D017433:Protein Structure, Secondary
chemical_list: D004220:Disulfides; D010455:Peptides; C019529:polyalanine; D008982:Molybdenum; C082964:molybdenum disulfide