Ankara University, Faculty of Pharmacy, Department of Analytical Chemistry, 06560 Ankara, Turkey; Ankara University, The Graduate School of Health Sciences, Forensic Pharmacy, 06110 Ankara, Turkey.
Ankara University, Faculty of Pharmacy, Department of Analytical Chemistry, 06560 Ankara, Turkey.
Spectrochim Acta A Mol Biomol Spectrosc. 2023 Jan 5;284:121772. doi: 10.1016/j.saa.2022.121772. Epub 2022 Aug 18.
Interaction of two broadly used herbicides, aclonifen (ACF) and bifenox (BIF) with the major transporter in human circulation, human serum albumin (HSA) were examined using fluorescence and absorption spectral measurements combined with in silico analyses. Assessment of the fluorescence and absorption spectral results affirmed the complexation between ACF/BIF and HSA. Increase in the K value with temperature characterized the ACF/BIF-induced quenching of the protein fluorescence as dynamic quenching. The moderate binding affinities (K = 1.74×10 - 1.95×10 M for ACF-HSA complex; K = 2.00×10 - 1.02×10 M for BIF-HSA complex) were pointed out between ACF/BIF and HSA, showing a relatively higher binding constant values with increasing temperatures. Quantitative evaluation of thermodynamic data (ΔS = +0.86 kJ mol K and ΔH = +225.43 kJ mol for ACF-HSA complex; ΔS = +1.11 kJ mol K and ΔH = +304.63 kJ mol for BIF-HSA complex) predicted the contribution of hydrophobic interactions in the ACF-HSA and BIF-HSA association processes, which were well supported by our molecular docking results. In silico analyses were made to acquire insight details into the ACF and BIF binding to HSA at the binding sites and suggested the locations of ACF and BIF binding sites as both subdomain IIA (site I) and subdomain IIIA (site II) of HSA, showing more preference toward site I.
使用荧光和吸收光谱测量结合计算分析研究了两种广泛使用的除草剂，即噻吩草胺（ACF）和双酚（BIF）与人类循环中的主要转运蛋白，即人血清白蛋白（HSA）之间的相互作用。荧光和吸收光谱结果的评估证实了 ACF/BIF 与 HSA 之间的络合。随着温度的升高，K 值的增加特征是 ACF/BIF 诱导的蛋白质荧光猝灭为动态猝灭。中等结合亲和力（K = 1.74×10 - 1.95×10 M 用于 ACF-HSA 配合物；K = 2.00×10 - 1.02×10 M 用于 BIF-HSA 配合物）表明 ACF/BIF 与 HSA 之间存在相对较高的结合常数值，随着温度的升高而增加。热力学数据的定量评估（ΔS = +0.86 kJ mol K 和 ΔH = +225.43 kJ mol 用于 ACF-HSA 配合物；ΔS = +1.11 kJ mol K 和 ΔH = +304.63 kJ mol 用于 BIF-HSA 配合物）预测了疏水相互作用在 ACF-HSA 和 BIF-HSA 缔合过程中的贡献，这得到了我们分子对接结果的很好支持。通过计算分析深入了解 ACF 和 BIF 在 HSA 结合位点与 HSA 的结合，并建议 ACF 和 BIF 结合位点位于 HSA 的亚域 IIA（位点 I）和亚域 IIIA（位点 II），表明对位点 I 的偏好更大。
