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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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Journal ArticleDOI
Characterization of Ligand Binding by Saturation Transfer Difference NMR Spectroscopy
Moriz Mayer,Bernd Meyer +1 more
TL;DR: Fast identification of binding activity directly from mixtures of potential ligands is possible with the NMR method described, which is based on saturation transfer to molecules in direct contact to a protein.
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Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithm.
TL;DR: Improved the docking accuracy did not necessarily enhance the ability to estimate binding affinities using the docked structures, and statistical analysis shows that even lower‐accuracy grid‐based energy representations can be effectively used when followed with full force field minimization.
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Group Epitope Mapping by Saturation Transfer Difference NMR To Identify Segments of a Ligand in Direct Contact with a Protein Receptor
Moriz Mayer,Bernd Meyer +1 more
TL;DR: Analysis of STD NMR experiments performed under competitive conditions proved that the two saccharides studied bind at the same receptor site, thereby ruling out unspecific binding.
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Principles and applications of halogen bonding in medicinal chemistry and chemical biology.
TL;DR: The theoretical background defining its strength and directionality, a systematic analysis of its occurrence and interaction geometries in protein-ligand complexes, and recent examples where halogen bonding has been successfully harnessed for lead identification and optimization are provided.
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NMR Spectroscopy Techniques for Screening and Identifying Ligand Binding to Protein Receptors
Bernd Meyer,Thomas Peters +1 more
TL;DR: The approaches discussed in this review allow screening of compound libraries as well as a detailed identification of the groups involved in the binding events.