ArticleJournal of the Royal Society, Interface2011
Dual-resolution molecular dynamics simulation of antimicrobials in biomembranes.
Article in Journal of the Royal Society, Interface, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Free Energy Barriers for Passive Drug Transport through theInternational journal of molecular sciences · 2024Article
- Molecular Dynamics Simulations of Curved Lipid Membranes.International journal of molecular sciences · 2022Review
- Molecular Basis of the Anticancer and Antibacterial Properties of CecropinXJ Peptide: An In Silico Study.International journal of molecular sciences · 2021Article
- Antimicrobial Peptide K11 Selectively Recognizes Bacterial Biomimetic Membranes and Acts by Twisting Their Bilayers.Pharmaceuticals (Basel, Switzerland) · 2020Article
- Comparative Target Analysis of Chlorinated Biphenyl Antimicrobials Highlights MenG as a Molecular Target of Triclocarban.Applied and environmental microbiology · 2020Article
- Interaction of Antimicrobial Lipopeptides with Bacterial Lipid Bilayers.The Journal of membrane biology · 2019Article
- From quantum to subcellular scales: multi-scale simulation approaches and the SIRAH force field.Interface focus · 2019Review
- Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations.Journal of molecular modeling · 2019Article
- Triclosan Is an Aminoglycoside Adjuvant for Eradication of Pseudomonas aeruginosa Biofilms.Antimicrobial agents and chemotherapy · 2018Article
- Multiscale Methods in Drug Design Bridge Chemical and Biological Complexity in the Search for Cures.Nature reviews. Chemistry · 2018Article
- Functional cardiotoxicity assessment of cosmetic compounds using human-induced pluripotent stem cell-derived cardiomyocytes.Archives of toxicology · 2018Article
- Hybrid All-Atom/Coarse-Grained Simulations of Proteins by Direct Coupling of CHARMM and PRIMO Force Fields.Journal of chemical theory and computation · 2017Article
- Thermodynamic and kinetic stability of the Josephin Domain closed arrangement: evidences from replica exchange molecular dynamics.Biology direct · 2017Article
- Triclosan Computational Conformational Chemistry Analysis for Antimicrobial Properties in Polymers.Journal of nature and science · 2015Article
- A subset of membrane-altering agents and γ-secretase modulators provoke nonsubstrate cleavage by rhomboid proteases.Cell reports · 2014Article
- Theoretical frameworks for multiscale modeling and simulation.Current opinion in structural biology · 2014Review
- Computational conformational antimicrobial analysis developing mechanomolecular theory for polymer biomaterials in materials science and engineering.International journal of computational materials science and engineering · 2014Article
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Authors and funding
3 authors.
Funding
Abstract
Triclocarban and triclosan, two potent antibacterial molecules present in many consumer products, have been subject to growing debate on a number of issues, particularly in relation to their possible role in causing microbial resistance. In this computational study, we present molecular-level insights into the interaction between these antimicrobial agents and hydrated phospholipid bilayers (taken as a simple model for the cell membrane). Simulations are conducted by a novel 'dual-resolution' molecular dynamics approach which combines accuracy with efficiency: the antimicrobials, modelled atomistically, are mixed with simplified (coarse-grain) models of lipids and water. A first set of calculations is run to study the antimicrobials' transfer free energies and orientations as a function of depth inside the membrane. Both molecules are predicted to preferentially accumulate in the lipid headgroup-glycerol region; this finding, which reproduces corresponding experimental data, is also discussed in terms of a general relation between solute partitioning and the intramembrane distribution of pressure. A second set of runs involves membranes incorporated with different molar concentrations of antimicrobial molecules (up to one antimicrobial per two lipids). We study the effects induced on fundamental membrane properties, such as the electron density, lateral pressure and electrical potential profiles. In particular, the analysis of the spontaneous curvature indicates that increasing antimicrobial concentrations promote a 'destabilizing' tendency towards non-bilayer phases, as observed experimentally. The antimicrobials' influence on the self-assembly process is also investigated. The significance of our results in the context of current theories of antimicrobial action is discussed.
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Registered trials
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