Supporting information Cholesterol Conjugated Elastin-like Recombinamers: Molecular Dynamics Simulations, Conformational Changes, and Bioactivity
8 files.-- Pdf file: Inputs used for the AlphaFold modeling (Table S1); intramolecular hydrogen bonds formed in ELRVKV and ELRCTA between G–G, V–V, and G–V (Figure S1); cell viability of HeLa cells and RAW macrophages after incubation with ELRVKV (Figure S2); morphology of HeLa and RAW cells culture...
| Autores: | , , , , , , , |
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| Tipo de recurso: | conjunto de datos |
| Estado: | Versión publicada |
| Fecha de publicación: | 2024 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/383463 |
| Acceso en línea: | http://hdl.handle.net/10261/383463 |
| Access Level: | acceso abierto |
| Palabra clave: | Using fluorescence assays Systemic drug delivery Sheet secondary structures Physiologically relevant temperatures Nonprotein fused materials Molecular dynamics simulations Intramolecular hydrogen bonds Immune cell lines Dynamic light scattering Differential scanning calorimetry Cell membranes demonstrated Calorimetry assays revealed Bioactivity current models Modified recombinamer aggregates Cholesterol conjugated elastin Cta promotes Like recombinamer Work sets Synergistic effect Results indicated Responsive properties Predictable self Potential use Polypeptide conformation Novel functionalization New precedent Monodisperse nanoaggregates Lipid bilayers Like recombinamers Inspired biomaterials Hybrid nanoparticles Favor β Experimental evidence Design struggle Design elastin Data showed Circular dichroism Biomedical applications Based nanoparticles Assembly properties |
| Sumario: | 8 files.-- Pdf file: Inputs used for the AlphaFold modeling (Table S1); intramolecular hydrogen bonds formed in ELRVKV and ELRCTA between G–G, V–V, and G–V (Figure S1); cell viability of HeLa cells and RAW macrophages after incubation with ELRVKV (Figure S2); morphology of HeLa and RAW cells cultured for 48 h (Figure S3); DH measurements for DPPC-ELRCTA hybrid liposomes at 25 and 37 °C (Figure S4).-- Movie 1: Animation shows a snapshot of the ELRVKV with the structure predicted by AlphaFold. The lysines, all oriented in one direction according to the prediction, have been highlighted in blue licorice representation.-- Movie 2: Animation shows a rotation of the ELRCTA, where the CTA groups with cholesterol are observed in Corey–Pauling–Koltun (CPK) representation. The snapshot belongs to the initial time of the simulation running process.-- Movie 3: Animation shows a rotation of the ELRCTA, where the CTA groups are observed in Corey–Pauling–Koltun (CPK) representation. The snapshot belongs to the final time of the simulation running process, clearly depicting the platelet-like positioning of the CTA groups.-- Movie 4: Animation of the molecular dynamics of a multipentapeptide segment of ELRVKV. The permanent position of the lysines (highlighted in blue licorice representation) and the spring-like formation of the protein chain can be seen. The representation of the protein chain is enabled to observe the secondary structure, highlighting the β conformation with a yellow arrow. As can be seen, in the time that this example has lasted, this conformation remains unchanged.-- Movie 5a: Animations show segments of the ELRCTA in which a cholesterol group is present. (a) Different segments of the protein, in different time periods of the running stage of the simulation. The presence of β structures induced by the presence of CTA is clearly observed through the emergence and constancy of yellow arrows (β conformation.-- Movie 5b: Animations show segments of the ELRCTA in which a cholesterol group is present. (b) Different segments of the protein, in different time periods of the running stage of the simulation. The presence of β structures induced by the presence of CTA is clearly observed through the emergence and constancy of yellow arrows (β conformation).-- Zip: Structures of 10 AlphaFold predictions for the ELRVKV protein and visualizing a representation in licorice of lysines (LYS) and ribbons for full protein |
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