Department of Chemistry, Faculty of Sciences, Shahrekord University, P. O. Box 115, Shahrekord, Iran.
Department of Chemistry, Faculty of Sciences, Shahrekord University, P. O. Box 115, Shahrekord, Iran.
J Hazard Mater. 2021 Apr 5;407:124878. doi: 10.1016/j.jhazmat.2020.124878. Epub 2020 Dec 16.
Cationic triarylmethane dyes such as malachite green are aromatic xenobiotic compounds causing environmental pollution. The affinity between hazardous materials and biomolecules makes it important to understand the properties of such compounds. Accordingly, in this study, the possible molecular interaction between this pollutant and the human serum albumin (HSA) was investigated using a combination of molecular docking, molecular dynamic simulation and multi-spectroscopic approaches. The docking results illustrated that malachite green oxalate (MGO) could bind to some of the HSA amino acids with the estimated free energy = -32.93 kJ/mol. Further, the results of the dynamic simulation revealed that MGO had a steady interaction with the protein though increasing flexibility and decreasing the HSA compactness. These results were, therefore, in agreement with those obtained by spectroscopic techniques. The MGO concentration of 0.0005 mM could quench the HSA's intrinsic fluorescence by %16.88. The protein structural changes also revealed that the binding interaction of MGO-HSA was accompanied by an increase in the α-helix and a decrease in the β-sheet of the protein. Overall, this study indicated the suitable molecular modeling interaction of MGO and HSA.
阳离子三芳甲烷染料，如孔雀石绿，是芳香性的外来化合物，会造成环境污染。有害物质与生物分子之间的亲和力使得了解此类化合物的性质变得尤为重要。因此，在这项研究中，采用分子对接、分子动力学模拟和多种光谱方法的组合，研究了这种污染物与人体血清白蛋白（HSA）之间可能的分子相互作用。对接结果表明，孔雀石绿草酸盐（MGO）可以与 HSA 的一些氨基酸结合，估计自由能为-32.93kJ/mol。此外，动力学模拟的结果表明，尽管 MGO 增加了蛋白质的柔韧性并降低了 HSA 的紧凑性，但它与蛋白质的相互作用是稳定的。这些结果与光谱技术得到的结果一致。浓度为 0.0005mM 的 MGO 可以使 HSA 的内源性荧光猝灭 16.88%。蛋白质结构的变化也表明，MGO-HSA 的结合相互作用伴随着蛋白质中α-螺旋的增加和β-折叠的减少。总的来说，这项研究表明了 MGO 和 HSA 之间合适的分子模拟相互作用。
