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利用分子动力学模拟深入了解益生元温度下癸酸自组装的早期步骤

Insights into Early Steps of Decanoic Acid Self-Assemblies under Prebiotic Temperatures Using Molecular Dynamics Simulations.

作者信息

Sepulveda Romina V, Sbarbaro Christopher, Opazo Ma Cecilia, Duarte Yorley, González-Nilo Fernando, Aguayo Daniel

机构信息

Center for Bioinformatics and Integrative Biology, Facultad de Ciencias de la Vida, Universidad Andres Bello, Av. República 330, Santiago 8370146, Chile.

Instituto de Ciencias Naturales, Facultad de Medicina Veterinaria y Agronomía, Universidad de Las Américas, Manuel Montt 948, Providencia 7500000, Chile.

出版信息

Membranes (Basel). 2023 Apr 28;13(5):469. doi: 10.3390/membranes13050469.

DOI:10.3390/membranes13050469
PMID:37233530
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10223666/
Abstract

The origin of life possibly required processes in confined systems that facilitated simple chemical reactions and other more complex reactions impossible to achieve under the condition of infinite dilution. In this context, the self-assembly of micelles or vesicles derived from prebiotic amphiphilic molecules is a cornerstone in the chemical evolution pathway. A prime example of these building blocks is decanoic acid, a short-chain fatty acid capable of self-assembling under ambient conditions. This study explored a simplified system made of decanoic acids under temperatures ranging from 0 °C to 110 °C to replicate prebiotic conditions. The study revealed the first point of aggregation of decanoic acid into vesicles and examined the insertion of a prebiotic-like peptide in a primitive bilayer. The information gathered from this research provides critical insights into molecule interactions with primitive membranes, allowing us to understand the first nanometric compartments needed to trigger further reactions that were essential for the origin of life.

摘要

生命的起源可能需要在受限系统中进行一些过程,这些过程能促进简单化学反应以及其他在无限稀释条件下无法实现的更复杂反应。在此背景下,源自益生元两亲分子的胶束或囊泡的自组装是化学进化途径中的基石。这些构建模块的一个主要例子是癸酸,一种能够在环境条件下自组装的短链脂肪酸。本研究探索了由癸酸组成的简化系统在0°C至110°C温度范围内的情况,以重现益生元条件。该研究揭示了癸酸聚集成囊泡的第一个聚集点,并研究了一种类似益生元的肽在原始双层膜中的插入情况。从这项研究中收集到的信息为分子与原始膜的相互作用提供了关键见解,使我们能够理解引发对生命起源至关重要的进一步反应所需的第一个纳米级隔室。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e54b/10223666/86ae3e88e009/membranes-13-00469-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e54b/10223666/303b449f3f5f/membranes-13-00469-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e54b/10223666/456b47c97406/membranes-13-00469-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e54b/10223666/29e4866f54b2/membranes-13-00469-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e54b/10223666/86ae3e88e009/membranes-13-00469-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e54b/10223666/303b449f3f5f/membranes-13-00469-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e54b/10223666/456b47c97406/membranes-13-00469-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e54b/10223666/29e4866f54b2/membranes-13-00469-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e54b/10223666/86ae3e88e009/membranes-13-00469-g004.jpg

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