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Theoretical Insight into the Phosphate-Targeted Silver’s Antibacterial Action: Differentiation between Gram (+) and Gram (−) Bacteria
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2022-06-20 , DOI: 10.1021/acs.inorgchem.2c01085 Nikoleta Kircheva 1 , Stefan Dobrev 1 , Valya Nikolova 2 , Silvia Angelova 1 , Todor Dudev 2
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2022-06-20 , DOI: 10.1021/acs.inorgchem.2c01085 Nikoleta Kircheva 1 , Stefan Dobrev 1 , Valya Nikolova 2 , Silvia Angelova 1 , Todor Dudev 2
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Although silver is one of the first metals finding broad applications in everyday life, specific key points of the intimate mechanism of its bacteriostatic/bactericidal activity lack explanation. It is widely accepted that the antimicrobial potential of the silver cation depends on the composition and thickness of the bacterial external envelope: the outer membrane in Gram-negative bacteria is more prone to Ag+ attack than the cell wall in Gram-positive bacteria. The major cellular components able to interact strongly with Ag+ (teichoic acids, phospholipids, and lipopolysaccharides) contain mono/diesterified phosphate moieties. By applying a reliable DFT/SMD methodology, we modeled the reactions between the aforementioned constituents in typical Gram-positive and Gram-negative bacteria and hydrated Ag+ species, thus disclosing the factors that govern the process of metal–model ligand complexation. The conducted research indicates thermodynamically possible reactions in all cases but still a greater preference of the Ag+ toward the constituents in Gram-negative bacteria in comparison with their counterparts in Gram-positive bacteria. The observed tendencies shed light on the specific interactions of the silver cation with the modeled phosphate-containing units at the atomic level.
中文翻译：
磷酸盐靶向银抗菌作用的理论见解：革兰氏 (+) 和革兰氏 (−) 细菌的区别
尽管银是最早在日常生活中得到广泛应用的金属之一，但其抑菌/杀菌活性的密切机制的具体关键点缺乏解释。人们普遍认为，银阳离子的抗菌潜力取决于细菌外膜的组成和厚度：革兰氏阴性菌的外膜比革兰氏阳性菌的细胞壁更容易受到 Ag +攻击。能够与 Ag +强烈相互作用的主要细胞成分（磷壁酸、磷脂和脂多糖）含有单/二酯化的磷酸盐部分。通过应用可靠的 DFT/SMD 方法，我们模拟了典型革兰氏阳性和革兰氏阴性细菌中上述成分与水合 Ag +物种之间的反应，从而揭示了控制金属模型配体络合过程的因素。所进行的研究表明在所有情况下都可能发生热力学反应，但与革兰氏阳性菌中的对应物相比，Ag +对革兰氏阴性菌中的成分的偏好仍然更大。观察到的趋势揭示了银阳离子与模拟的含磷酸盐单元在原子水平上的特定相互作用。
更新日期：2022-06-20
中文翻译：
磷酸盐靶向银抗菌作用的理论见解：革兰氏 (+) 和革兰氏 (−) 细菌的区别
尽管银是最早在日常生活中得到广泛应用的金属之一，但其抑菌/杀菌活性的密切机制的具体关键点缺乏解释。人们普遍认为，银阳离子的抗菌潜力取决于细菌外膜的组成和厚度：革兰氏阴性菌的外膜比革兰氏阳性菌的细胞壁更容易受到 Ag +攻击。能够与 Ag +强烈相互作用的主要细胞成分（磷壁酸、磷脂和脂多糖）含有单/二酯化的磷酸盐部分。通过应用可靠的 DFT/SMD 方法，我们模拟了典型革兰氏阳性和革兰氏阴性细菌中上述成分与水合 Ag +物种之间的反应，从而揭示了控制金属模型配体络合过程的因素。所进行的研究表明在所有情况下都可能发生热力学反应，但与革兰氏阳性菌中的对应物相比，Ag +对革兰氏阴性菌中的成分的偏好仍然更大。观察到的趋势揭示了银阳离子与模拟的含磷酸盐单元在原子水平上的特定相互作用。
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