In vitro interaction of organophosphate metabolites with bovine serum albumin: A comparative 1H NMR, fluorescence and molecular docking analysis

2020 ◽  
Vol 163 ◽  
pp. 39-50 ◽  
Author(s):  
Vandana Dahiya ◽  
Bibin G. Anand ◽  
Karunakar Kar ◽  
Samanwita Pal
Keyword(s):  
Molecular Docking ◽  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
1H Nmr ◽  
Bovine Serum ◽  
Docking Analysis ◽  
In Vitro Interaction ◽  
Molecular Docking Analysis

scholarly journals Study of Interaction Between Bovine Serum Albumin and Dolutegravir Intermediate: Fluorescence and Molecular Docking Analysis

2021 ◽  
Vol 11 (5) ◽  
pp. 13102-13110
Keyword(s):  
Molecular Docking ◽  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
Bovine Serum ◽  
Binding Pocket ◽  
Docking Analysis ◽  
Free Binding Energy ◽  
Steady State Fluorescence Spectroscopy ◽  
Incremental Addition ◽  
Molecular Docking Analysis

Novel (4R,12aS)-7-methoxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido-[1',2':-4,5]-pyrazino[2,1-b][1,3]oxazine-9-carboxylic acid (L) was synthesized and characterised. The interaction between bovine serum albumin (BSA) with L was scrutinized by steady-state fluorescence spectroscopy, fluorescence anisotropy, fluorescence lifetime, and molecular docking methods. The fluorescence titration experiments of BSA resulted in fluorescence quenching with the incremental addition of L. The conformational binding of L to BSA has been investigated by molecular docking analysis. The molecular probe's best conformation showed the affinity as free binding energy release of -7.93 Kcal/mol. The docking analysis confirms that ligand binds in the near vicinity of TRP-213 in the binding pocket of subdomain IIA.

Multispectroscopic exploration and molecular docking analysis on interaction of eriocitrin with bovine serum albumin

2019 ◽  
Vol 32 (7) ◽  
pp. e2779 ◽  
Author(s):  
Xiangyu Cao ◽  
Zhijun Yang ◽  
Yonglin He ◽  
Ying Xia ◽  
Yin He ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
Bovine Serum ◽  
Docking Analysis ◽  
Molecular Docking Analysis

Study of in vitro interaction between tetrabromobisphenol A and bovine serum albumin by fluorescence spectroscopy

2011 ◽  
Vol 30 (12) ◽  
pp. 2697-2700 ◽  
Author(s):  
Yingxin Wu ◽  
Yan Qian ◽  
Hao Cui ◽  
Xiaomin Lai ◽  
Xianchuan Xie ◽  
...  
Keyword(s):  
Bovine Serum Albumin ◽  
Fluorescence Spectroscopy ◽  
Serum Albumin ◽  
Bovine Serum ◽  
Tetrabromobisphenol A ◽  
In Vitro Interaction

scholarly journals Molecular Structure-Affinity Relationship of Bufadienolides and Human Serum Albumin In Vitro and Molecular Docking Analysis

PLoS ONE ◽  
2015 ◽  
Vol 10 (5) ◽  
pp. e0126669 ◽  
Author(s):  
Jing Zhou ◽  
Guodi Lu ◽  
Honglan Wang ◽  
Junfeng Zhang ◽  
Jinao Duan ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Molecular Docking ◽  
Human Serum Albumin ◽  
Serum Albumin ◽  
Human Serum ◽  
Docking Analysis ◽  
Relationship Of ◽  
Molecular Docking Analysis

Synthesis, Molecular Docking, BSA, and in-vitro reactivation study of imidazopyridine oxime against paraoxon inhibited acetylcholinesterase

2021 ◽  
Vol 17 ◽  
Author(s):  
Ashima Thakur ◽  
Jayant Patwa ◽  
Abha Sharma ◽  
Swaran Jeet Flora
Keyword(s):  
Molecular Docking ◽  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
In Silico ◽  
Bovine Serum ◽  
Enzymatic Assay ◽  
Acid Dissociation ◽  
Acid Dissociation Constant ◽  
Spectroscopic Techniques

Aim: To synthesize and evaluate the fused heterocyclic imidazopyridine oxime as a reactivator against paraoxon inhibited acetylcholinesterase. Background: Organophosphorus compounds (OPs) include parathion, malathion, chlorpyrifos, monocrotophos, and diazinon which are commonly used in agriculture for enhancing agricultural productivity via killing crop-damaging pests. However, people may get exposed to OPs pesticides unintentionally/intentionally via ingestion, inhalation or dermal. The current treatment regimen includes reactivator such as mono or bis-pyridinium oximes along with anticholinergic and an anticonvulsant drugs are recommended for the treatment of OP poisoning. Unfortunately, the drawback of the existing reactivator is that owing to the permanent charge present on the pyridinium makes them inefficient to cross the blood-brain barrier (BBB) and reactivate OP-inhibited central nervous system (CNS) acetylcholinesterase. Therefore, there is a need of reactivator that could cross the BBB and reactivate the OP inhibited acetylcholinesterase. Objective: The objectives of the study were synthesis, molecular docking, BSA binding and in-vitro estimation of oximes of various substituted imidazo [1,2-a]pyridine against paraoxon inhibited acetylcholinesterase. Method: The reactivators were synthesized in three steps and characterized using various spectroscopic techniques. Molecular docking study was performed on 2WHP and 3ZLV PDB using Autodock tool. The acid dissociation constant (pKa) of oximes was calculated experimentally and drug-likeness properties of the oximes were calculated In silico using mole inspiration and Swiss ADME software. The binding of oximes with bovine serum albumin (BSA) was also investigated by UV-Vis spectrophotometer. The reactivation potential of the oximes was determined by in vitro enzymatic assay. Result: in-silico study inferred that synthesized molecules fulfilled the parameters that required for a successful CNS drug candidate. Further, in-vitro enzymatic assay indicated reasonable reactivation potential of the oximes against paraoxon-inhibited AChE. The binding of oximes with bovine serum albumin (BSA) revealed static quenching of intrinsic fluorescence of BSA by oxime. The binding constant value and number of binding sites were found 0.24 mol-1 and 1 respectively. Conclusion: The results of study concluded that this scaffold could be used for further designing of more efficient uncharged reactivators.

scholarly journals Synthesis and in vitro anticancer activity of 6-chloro-7-methyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one derivatives: molecular docking and interaction with bovine serum albumin

2018 ◽  
Vol 12 (4) ◽  
pp. 382-392
Author(s):  
Supreet Gaonkar ◽  
Manjunath G. Sunagar ◽  
Narahari Deshapande ◽  
Ningaraddi S. Belavagi ◽  
Shrinivas D Joshi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
Anticancer Activity ◽  
Bovine Serum
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