[NMR paper] Analyzing organophosphate pesticide-serum albumin binding interaction: A combined STD NMR and molecular docking study.

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Analyzing organophosphate pesticide-serum albumin binding interaction: A combined STD NMR and molecular docking study.

Related Articles Analyzing organophosphate pesticide-serum albumin binding interaction: A combined STD NMR and molecular docking study.

J Biomol Struct Dyn. 2020 Mar 19;:1-24

Authors: Dahiya V, Anand BG, Kar K, Pal S

Abstract
In Vitro 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 (KD) of the OP-BSA complexes; KD=1.81 × 10-4 M, 1.30 × 10-3 M and 1.11 × 10-3 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.


PMID: 32189579 [PubMed - as supplied by publisher]



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