Molecular dynamics simulations of mechanical stress on oxidized membranes

Autor(es)

Oliveira, Maria C. ^[1] ; Yusupov, Maksudbek ^[2] ; Bogaerts, Annemie ^[2] ; Cordeiro, Rodrigo M. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Fed ABC, Ctr Ciencias Nat & Humans, Ave Estados 5001, BR-09210580 Santo Andre, SP - Brazil

^[2] Univ Antwerp, Dept Chem, Res Grp PLASMANT, Univ Pl 1, B-2610 Antwerp - Belgium

• Tipo de documento: Artigo Científico
• Fonte: Biophysical Chemistry; v. 254, NOV 2019.
• Citações Web of Science: 0

Resumo

Biomembranes are under constant attack of free radicals that may lead to lipid oxidation in conditions of oxidative stress. The products generated during lipid oxidation are responsible for structural and dynamical changes which may jeopardize the membrane function. For instance, the local rearrangements of oxidized lipid molecules may induce membrane rupture. In this study, we investigated the effects of mechanical stress on oxidized phospholipid bilayers (PLBs). Model bilayers were stretched until pore formation (or poration) using non-equilibrium molecular dynamics simulations. We studied single-component homogeneous membranes composed of lipid oxidation products, as well as two-component heterogeneous membranes with coexisting native and oxidized domains. In homogeneous membranes, the oxidation products with -OH and -OOH groups reduced the areal strain required for pore formation, whereas the oxidation product with =O group behaved similarly to the native membrane. In heterogeneous membranes composed of oxidized and non-oxidized domains, we tested the hypothesis according to which poration may be facilitated at the domain interface region. However, results were inconclusive due to their large statistical variance and sensitivity to simulation setup parameters. We pointed out important technical issues that need to be considered in future simulations of mechanically-induced poration of heterogeneous membranes. This research is of interest for photodynamic therapy and plasma medicine, because ruptured and intact plasma membranes are experimentally considered hallmarks of necrotic and apoptotic cell death. (AU)

• Processo FAPESP: 12/50680-5 - Fotossensibilização nas ciências da vida
• Beneficiário: Mauricio da Silva Baptista
• Modalidade de apoio: Auxílio à Pesquisa - Temático