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Analyzing organophosphate pesticide-serum albumin binding interaction: a combined STD NMR and molecular docking study
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TLDR
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 and Saturation Transfer Difference NMR experiments in conjunction with molecular docking studies revealed a high binding affinity of OP-BSA complexes through non-covalent interaction.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 ...read more
Citations
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Enzymes, Reacting with Organophosphorus Compounds as Detoxifiers: Diversity and Functions.
Ilya Lyagin,Elena Efremenko +1 more
TL;DR: In this article, a review of OPC-based enzymes is presented, including their structural differences and identity, mechanisms, and specificity of catalytic action, including results of computational modeling.
Journal ArticleDOI
Structural aspects of formetanate hydrochloride binding with human serum albumin using spectroscopic and molecular modeling techniques.
TL;DR: The experimental and computational results have provided the binding affinity, binding mode, conformational flexibility, and thermodynamic profile of Formetanate Hydrochloride (FMT)-HSA complex as mentioned in this paper .
Journal ArticleDOI
Endocrine-disrupting pollutants properties affecting their bioactivity, remediation, and detection
TL;DR: In this paper, the role of intermolecular interactions, specifically halogen and chalcogen bonds, in EDC recognition processes is discussed, with an overview of the latest advances in the study of disruption mechanisms.
Journal ArticleDOI
Molecular Mechanisms of Acute Organophosphate Nephrotoxicity
TL;DR: A modern view on the molecular pathophysiological mechanisms of acute nephrotoxicity of organophosphate compounds is presented.
Journal ArticleDOI
Esterase Activity of Serum Albumin Studied by 1H NMR Spectroscopy and Molecular Modelling.
Daria A. Belinskaia,Polina A Voronina,Mikhail A. Vovk,V. I. Shmurak,A. A. Batalova,Richard O. Jenkins,Nikolay V. Goncharov +6 more
TL;DR: In this article, the authors used proton nuclear magnetic resonance (1H NMR) to study the true esterase activity of albumin, using the example of bovine serum albumin (BSA) and p-nitrophenyl acetate (NPA).
References
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NMR and molecular recognition. The application of ligand-based NMR methods to monitor molecular interactions
TL;DR: This work presents the most used ligand-observed NMR experiments for drug discovery making special emphasis on their experimental aspects and on their applications to the study of protein–carbohydrate interactions.
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Intrinsic property of phenylalanine to trigger protein aggregation and hemolysis has a direct relevance to phenylketonuria
TL;DR: Cross-seeding ability of phenylalanine fibrils are shown that can effectively initiate an aggregation process in proteins under physiological conditions, converting native protein structures to β-sheet assembly.
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Mass Spectrometric Analyses of Organophosphate Insecticide Oxon Protein Adducts
TL;DR: MS is a useful and emerging tool for the identification of proteins that are modified by activated organophosphate insecticides and can characterize the structure of the OP adduct and also the specific amino acid residue that forms the key bond with the OP.
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Ligand-Orientation Based Fragment Selection in STD NMR Screening
Olivier Cala,Isabelle Krimm +1 more
TL;DR: The quantitative STD analysis is shown to be a reliable and robust approach to discriminate between specific and nonspecific ligands, allowing selection of fragments that bind proteins with a privileged binding mode, in the absence of any structural data for the protein.
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The competition of drugs to serum albumin in combination chemotherapy: NMR study
TL;DR: It was found that FU and CM bind to BSA at molar ratio drug/BSA 160 and 330, respectively, and it was proved that in the presence of both lev and CM the number of FU molecules bound with BSA increases and FU induces the rising of the affinity between lev and BSA.