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

Esterase Activity of Serum Albumin Studied by 1H NMR Spectroscopy and Molecular Modelling

“…In addition, Dahiya et al in their recent publications [ 48 , 49 ] discuss only one site for the interaction of OPs with albumin, claiming that this is Sudlow site I based on the evidence that warfarin (a specific ligand of Sudlow I) alters the efficiency of PM and TCPy interactions with albumin. However, a comparative analysis of the results of molecular docking and the crystal structure of albumin-warfarin complex (code 2bxd [ 23 ]) was not carried out and the stability of the obtained complex was not tested.…”

“…However, a comparative analysis of the results of molecular docking and the crystal structure of albumin-warfarin complex (code 2bxd [ 23 ]) was not carried out and the stability of the obtained complex was not tested. Warfarin binds in subdomain IIA, at a distance of more than 15 angstroms from the site under consideration [ 48 , 49 ]. There could be allosteric effects there, but one cannot exclude the possibility of PM and TCPy binding at the site where warfarin binds (near Tyr149 of BSA).…”

Endocrine-disrupting pollutants properties affecting their bioactivity, remediation, and detection

“…[19]. Halogen bonding is also responsible for the high binding affinity of CPF towards serum albumin [9]. The estrogenic activity of thiacloprid, another chlorinated pesticide, can be also explained considering the XB occurring between the chlorine atom and some aminoacidic residues in the binding pocket of the ER receptor (Figure 3D) [18].…”

“…Many of these pollutants have been identified as Endocrine Disrupting Chemicals (EDCs) that are able to mimic, block or interfere with hormones and induce several related diseases, like cancer, diabetes, birth defects, immune and reproductive dysfunctions [5][6][7][8]. EDCs can also bind to plasmatransporting proteins and disrupt the hormonal activity in the bloodstream, decreasing the number of available protein binding sites for endocrine-signaling molecules, and even altering their homeostasis [9]. Their adverse effects may display after long latency periods (up to years), or in the offspring of exposed subjects, making it difficult to assess their full impact on humans, although it is generally acknowledged that developing fetus and infants are the most vulnerable to endocrine disruption [10].…”

Enzymes, Reacting with Organophosphorus Compounds as Detoxifiers: Diversity and Functions

“…Other serine hydrolases are also affected [ 3 ]. Besides, OPCs can randomly bind to other proteins [ 4 ], proteinaceous receptors [ 5 ], etc. That totally leads to multiple dysfunctions of cellular regulation [ 6 ], oxidative stress, and apoptosis [ 7 ].…”