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Molecular dynamics of the membrane interaction and localisation of prodigiosin.
Journal of Molecular Graphics and Modelling ( IF 2.9 ) Pub Date : 2020-04-07 , DOI: 10.1016/j.jmgm.2020.107614
Aarti Ravindran 1 , Sharmila Anishetty 1 , Gautam Pennathur 2
Affiliation  

The tripyrrolic antibiotic prodigiosin causes diverse reactions on its targets like energy spilling, membrane leakage, loss of motility and phototoxicity. It has bacteriostatic, bactericidal, anti-fungal, anti-cancer and immunosuppressive properties. Most of the functions suggest the role of prodigiosin in membrane disruption but the exact mechanism remains unknown. A molecular dynamics study was performed to understand the interactions of prodigiosin with the membrane. It was seen that prodigiosin from the solvent enters the membrane immediately either individually or as small clusters. Prodigiosin clusters with more than eight molecules do not appear to enter the membrane. Upon entry, the molecules orient themselves along the membrane-water interface with the pyrrole rings interacting with lipid head groups and with water. This orientation is stabilised by hydrogen bonding and hydrophobic interactions. The presence of prodigiosin molecules in the membrane changes the local lipid architecture and reduces the solvent accessibility of the membrane. The membrane fluidity, thickness or area per lipid head are largely unaffected. This suggests that prodigiosin could cause most damage in the vicinity of a membrane protein and thus could also explain the reason for varied effects on the targets.



中文翻译:

膜动力学与膜生蛋白相互作用的分子动力学。

三吡咯抗菌素prodigiosin在其靶标上引起多种反应,例如能量溢出,膜泄漏,运动力丧失和光毒性。它具有抑菌,杀菌,抗真菌,抗癌和免疫抑制特性。大多数功能提示了prodigiosin在膜破裂中的作用,但确切的机制尚不清楚。进行了分子动力学研究,以了解prodigiosin与膜的相互作用。可以看出,来自溶剂的prodigiosin可以单独或作为小簇立即进入膜。具有超过8个分子的Prodigiosin簇似乎没有进入膜。进入时,分子使自身沿着膜-水界面取向,其中吡咯环与脂质头基和水相互作用。该取向通过氢键和疏水相互作用而稳定。膜中原虫的分子改变了局部脂质的结构并降低了膜的溶剂可及性。每个脂质头的膜流动性,厚度或面积在很大程度上不受影响。这表明prodigiosin可能在膜蛋白附近引起大多数损害,因此也可以解释对靶标产生不同影响的原因。

更新日期:2020-04-07
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