The knowledge of interactions between different molecules is undoubtedly the driving force of all contemporary biomedical and biological sciences. Chemical biology/biological chemistry has become an important multidisciplinary bridge connecting the perspectives of chemistry and biology to the study of small molecules/peptidomimetics and their interactions in biological systems. Advances in structural biology research, in particular linking atomic structure to molecular properties and cellular context, are essential for the sophisticated design of new medicines that exhibit a high degree of druggability and very importantly, druglikeness. The authors of this contribution are outstanding scientists in the field who provided a brief overview of their work, which is arranged from in silico investigation through the characterization of interactions of compounds with biomolecules to bioactive materials.

• Keywords
• biological chemistry, biomaterials, biomolecules, chemical biology, molecular interactions, natural compounds, proteins and nucleic acids, structure and dynamics, targeting, virtual screening,
• MeSH
• Molecular Biology * MeSH
• Publication type
• Journal Article MeSH
• Review MeSH

The tear film at the ocular surface is covered by a thin layer of lipids. This oily phase stabilizes the film by decreasing its surface tension and improving its viscoelastic properties. Clinically, destabilization and rupture of the tear film are related to dry eye disease and are accompanied by changes in the quality and quantity of tear film lipids. In dry eye, eye drops containing oil-in-water emulsions are used for the supplementation of lipids and surface-active components to the tear film. We explore in detail the biophysical aspects of interactions of specific surface-active compounds, cetalkonium chloride and poloxamer 188, which are present in oil-in-water emulsions, with tear lipids. The aim is to better understand the macroscopically observed eye drops-tear film interactions by rationalizing them at the molecular level. To this end, we employ a multi-scale approach combining experiments on human meibomian lipid extracts, measurements using synthetic lipid films, and in silico molecular dynamics simulations. By combining these methods, we demonstrate that the studied compounds specifically interact with the tear lipid film enhancing its structure, surfactant properties, and elasticity. The observed effects are cooperative and can be further modulated by material packing at the tear-air interface.

• Keywords
• Langmuir trough, dilatation rheology, fluorescence microscopy, meibum, molecular dynamics, tear film, tear film lipid layer,
• MeSH
• Microscopy, Fluorescence * methods   MeSH
• Quaternary Ammonium Compounds chemistry   MeSH
• Humans MeSH
• Lipids * chemistry   MeSH
• Fatty Alcohols chemistry   MeSH
• Meibomian Glands metabolism   MeSH
• Poloxamer chemistry   MeSH
• Molecular Dynamics Simulation * MeSH
• Tears * chemistry   MeSH
• Models, Theoretical MeSH
• Check Tag
• Humans MeSH
• Publication type
• Journal Article MeSH
• Names of Substances
• cetalkonium chloride MeSH Browser
• Quaternary Ammonium Compounds MeSH
• Lipids * MeSH
• Fatty Alcohols MeSH
• Poloxamer MeSH