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Distinctive Weak Interactions Underlie Diverse Nucleation and Small-Angle Scattering Behavior of Aqueous Cholesterol, Cholesteryl Hemisuccinate, and Glycocholic Acid
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2021-01-08 , DOI: 10.1021/acs.jpcb.0c08931 Rituparna Hazra 1 , Durba Roy 1
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2021-01-08 , DOI: 10.1021/acs.jpcb.0c08931 Rituparna Hazra 1 , Durba Roy 1
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Increased total cholesterol is a major cause of serious heart ailments leading to an estimated 3 million deaths annually throughout the world. Understanding the flocculation behavior of small lipids is thus quintessential. Nucleation, small-angle scattering, and dynamical behavior of lipids and analogues like cholesterol (CHL), cholesteryl hemisuccinate (CHM), and glycocholic acid (GHL) are studied in water by molecular dynamics simulation. The study shows a distinct aggregation behavior of these physiologically relevant molecules owing to a systematic gradation in their non-bonding interactions with solvents and near neighbors. Spontaneous self-assemblies formed during simulation are observed to have different stability, aggregation patterns, and dynamics depending crucially on the nature of the hydrophobic/hydrophilic tails. With increasing hydrophilicity, in the order CHL < CHM < GHL, the aggregates become breakable and less compact, often interposed by water molecules in the interstitial spaces between the lipids. Small-angle scattering data obtained from our simulations provide insights toward the structural integrity and shape of the aggregates formed. Unique features are noticed while following the time evolution of the packing of the nucleated assemblies from the solution phase in terms of local density and molecular orientation. As hydrophilicity increases from CHL to GHL, the packing becomes progressively erratic with diverse angles between the molecular vectors. Surface electrostatic potential calculation indicates drastic increase in positive surface charge from CHL to CHM, which has strong implication in water and ion transport through membranes. These observations can be further correlated to comprehend the flocculation of cholesterol and bile acids in the human body.
中文翻译：
明显的弱相互作用是胆固醇，半琥珀酸胆固醇和乙醇酸的不同成核作用和小角散射行为的基础。
总胆固醇的增加是严重心脏病的主要原因，导致全世界每年估计有300万人死亡。因此，了解小脂质的絮凝行为至关重要。通过分子动力学模拟研究了脂质和类似物（如胆固醇（CHL），胆固醇半琥珀酸酯（CHM）和糖胆酸（GHL））的成核，小角度散射以及动力学行为。这项研究表明，由于与溶剂和邻近分子之间的非键相互作用系统地分级，这些生理相关分子具有明显的聚集行为。观察到，在仿真过程中形成的自发自组装体具有不同的稳定性，聚集模式和动力学，这主要取决于疏水/亲水尾部的性质。随着亲水性的增加，以CHL <CHM <GHL的顺序，聚集体变得易碎且不致密，通常在脂质之间的间隙中被水分子插入。从我们的仿真中获得的小角度散射数据提供了对形成的聚集体的结构完整性和形状的见解。在遵循局部密度和分子取向方面，随着溶液相中有核组件堆积的时间演化，人们注意到了独特的特征。随着从CHL到GHL的亲水性增加，分子分子载体之间的角度各不相同的堆积逐渐变得不稳定。表面静电势的计算表明从CHL到CHM的正表面电荷急剧增加，这对水和离子通过膜的传输具有重要意义。
更新日期：2021-01-21
中文翻译：
明显的弱相互作用是胆固醇，半琥珀酸胆固醇和乙醇酸的不同成核作用和小角散射行为的基础。
总胆固醇的增加是严重心脏病的主要原因，导致全世界每年估计有300万人死亡。因此，了解小脂质的絮凝行为至关重要。通过分子动力学模拟研究了脂质和类似物（如胆固醇（CHL），胆固醇半琥珀酸酯（CHM）和糖胆酸（GHL））的成核，小角度散射以及动力学行为。这项研究表明，由于与溶剂和邻近分子之间的非键相互作用系统地分级，这些生理相关分子具有明显的聚集行为。观察到，在仿真过程中形成的自发自组装体具有不同的稳定性，聚集模式和动力学，这主要取决于疏水/亲水尾部的性质。随着亲水性的增加，以CHL <CHM <GHL的顺序，聚集体变得易碎且不致密，通常在脂质之间的间隙中被水分子插入。从我们的仿真中获得的小角度散射数据提供了对形成的聚集体的结构完整性和形状的见解。在遵循局部密度和分子取向方面，随着溶液相中有核组件堆积的时间演化，人们注意到了独特的特征。随着从CHL到GHL的亲水性增加，分子分子载体之间的角度各不相同的堆积逐渐变得不稳定。表面静电势的计算表明从CHL到CHM的正表面电荷急剧增加，这对水和离子通过膜的传输具有重要意义。
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