Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume 39, Issue 5, Pages 1865-1878Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2020.1745280
Keywords
STD NMR; group epitope mapping; dissociation constant; competition binding; molecular docking
Categories
Funding
- MHRD, Govt. of India
- IIT Jodhpur
- DST, India
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The analysis of the interaction between organophosphate pesticides (OP) and bovine serum albumin (BSA) through STD-NMR and molecular docking provided insights into the binding interactions and determined the binding affinities of the complexes. The research revealed high binding affinities through non-covalent interactions between these OP and BSA complexes.
In Vitroanalysis 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-D) of the OP-BSA complexes; K-D=1.81 x 10(-4)M, 1.30 x 10(-3)M and 1.11 x 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. Communicated by Ramaswamy H. Sarma
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