Department of Chemistry, Indian Institute of Technology Jodhpur, Jheepasani, India.
Department of Bioscience and Bioengineering, Indian Institute of Technology Jodhpur, Jheepasani, India.
J Biomol Struct Dyn. 2021 Mar;39(5):1865-1878. doi: 10.1080/07391102.2020.1745280. Epub 2020 Mar 31.
analysis of the interaction of organophosphate pesticides (OP) with bovine serum albumin (BSA) is crucial to understand their potential effects at the molecular level. In this context, we have employed Saturation Transfer Difference (STD) NMR experiments in conjunction with molecular docking studies to unravel the binding interaction of the OP chlorpyrifos (CPF), diazinon (DZN) and parathion (PA) in solution. The relative STD (%) suggested the detailed epitope mapping of these OP with BSA while the concentration-dependent STD NMR studies were performed to obtain the complex dissociation constant (K) of the OP-BSA complexes; K=1.81×10 M, 1.30×10 M and 1.11×10 M for CPF, DZN and PA were extracted respectively. Similar binding modes were identified for all the three OP using STD site-marker experiment. ITC experiments were performed as a complementary method that revealed a high binding affinity of OP-BSA complexes through non-covalent interaction. Molecular docking confirmed the possible interacting chemical groups of OP-BSA complexes. These significant results furnish valuable information about the toxicity risk of OP to proteins.Communicated by Ramaswamy H. Sarma.
分析有机磷农药（OP）与牛血清白蛋白（BSA）的相互作用对于在分子水平上了解它们的潜在影响至关重要。在这种情况下，我们结合使用饱和转移差异（STD）NMR 实验和分子对接研究，以揭示 OP 氯吡硫磷（CPF）、二嗪农（DZN）和对硫磷（PA）在溶液中的结合相互作用。相对 STD（%）表明这些 OP 与 BSA 的详细表位映射，而进行浓度依赖性 STD NMR 研究以获得 OP-BSA 复合物的复合物离解常数（K）；分别从 CPF、DZN 和 PA 中提取 K=1.81×10 M、1.30×10 M 和 1.11×10 M。使用 STD 位点标记实验确定了所有三种 OP 的相似结合模式。ITC 实验作为补充方法进行，通过非共价相互作用揭示了 OP-BSA 复合物的高结合亲和力。分子对接证实了 OP-BSA 复合物的可能相互作用的化学基团。这些重要结果提供了有关 OP 对蛋白质毒性风险的有价值信息。由 Ramaswamy H. Sarma 传达。
