A computational approach to study functional monomer-protein molecular interactions to optimize protein molecular imprinting

2017 ◽  
Vol 30 (10) ◽  
pp. e2635 ◽  
Author(s):  
R. Boroznjak ◽  
J. Reut ◽  
A. Tretjakov ◽  
A. Lomaka ◽  
A. Öpik ◽  
...  
Keyword(s):  
Molecular Interactions ◽  
Molecular Imprinting ◽  
Computational Approach ◽  
Functional Monomer

scholarly journals Tetrabutylammonium methacrylate as a novel receptor for selective extraction of sulphonylurea drugs from biological fluids using molecular imprinting

2015 ◽  
Vol 3 (43) ◽  
pp. 8577-8583 ◽  
Author(s):  
A. N. Hasanah ◽  
F. Pessagno ◽  
R. E. Kartasasmita ◽  
S. Ibrahim ◽  
P. Manesiotis
Keyword(s):  
Molecular Imprinting ◽  
Biological Fluids ◽  
Selective Extraction ◽  
Functional Monomer

Tetrabutylammonium methacrylate introduced as functional monomer for the stoichiometric imprinting of sulfonylurea drug glibenclamide.

Stoichiometric molecular imprinting using polymerisable urea and squaramide receptors for the solid phase extraction of organo-arsenic compound roxarsone

2020 ◽  
Vol 12 (47) ◽  
pp. 5729-5736
Author(s):  
Simone Cavalera ◽  
Fabio Di Nardo ◽  
Giulia Spano ◽  
Laura Anfossi ◽  
Panagiotis Manesiotis ◽  
...  
Keyword(s):  
Solid Phase Extraction ◽  
Molecular Imprinting ◽  
Surface Waters ◽  
Molecularly Imprinted Polymer ◽  
Solid Phase ◽  
Phase Extraction ◽  
Functional Monomer ◽  
Arsenic Compound ◽  
Imprinted Polymer ◽  
Molecularly Imprinted

A selective molecularly imprinted polymer prepared with a squaramide-based functional monomer was used for the solid phase extraction of roxarsone from surface waters.

Selective adsorption of elastase by surface molecular imprinting materials prepared with novel monomer

RSC Advances ◽  
2016 ◽  
Vol 6 (49) ◽  
pp. 43223-43227 ◽  
Author(s):  
Xiaoming Deng ◽  
Chunyan Chen ◽  
Jingfan Xie ◽  
Changqun Cai ◽  
Xiaoming Chen
Keyword(s):  
Molecular Imprinting ◽  
Selective Adsorption ◽  
Functional Monomer ◽  
Surface Molecular Imprinting ◽  
Molecular Imprinting Polymers

A new functional monomer with diol groups was synthesized and applied to fabricate surface molecular imprinting polymers (SMIPs) microspheres for selective adsorption of elastase.

2-(Trifluoromethyl)acrylic acid: a novel functional monomer in non-covalent molecular imprinting

1997 ◽  
Vol 343 (1-2) ◽  
pp. 1-4 ◽  
Author(s):  
Jun Matsui ◽  
Otto Doblhoff-Dier ◽  
Toshifumi Takeuchi
Keyword(s):  
Acrylic Acid ◽  
Molecular Imprinting ◽  
Functional Monomer

Effective imprinting of an anticancer drug, 6-thioguanine,viamussel-inspired self-polymerization of dopamine over reduced graphene oxide

The Analyst ◽  
2019 ◽  
Vol 144 (7) ◽  
pp. 2345-2352 ◽  
Author(s):  
Shabi Abbas Zaidi
Keyword(s):  
Central Nervous System ◽  
Nervous System ◽  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
Molecular Imprinting ◽  
Functional Monomer ◽  
Surface Molecular Imprinting ◽  
Molecular Imprinting Polymers ◽  
Reduced Graphene ◽  
The Central Nervous System

Apart from being a vital catecholamine molecule responsible for the proper functioning of the central nervous system (CNS), hormonal and renal systems, dopamine (DA) has also been increasingly employed as a functional monomer in the fabrication of surface molecular imprinting polymers (MIPs) for valuable analytes.

scholarly journals Identifying the natural polyphenol catechin as a multi-targeted agent against SARS-CoV-2 for the plausible therapy of COVID-19: an integrated computational approach

2020 ◽  
Author(s):  
Chandra Bhushan Mishra ◽  
Preeti Pandey ◽  
Ravi Datta Sharma ◽  
Md Zubbair Malik ◽  
Raj Kumar Mongre ◽  
...  
Keyword(s):  
Molecular Interactions ◽  
Nucleocapsid Protein ◽  
Hydrophobic Interactions ◽  
Binding Free Energy ◽  
Computational Approach ◽  
Dynamics Simulation ◽  
Structural Protein ◽  
Target Proteins ◽  
Drug Molecules ◽  
Targeted Agent

Abstract The global pandemic crisis, coronavirus disease 2019 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has claimed the lives of millions of people across the world. Development and testing of anti-SARS-CoV-2 drugs or vaccines have not turned to be realistic within the timeframe needed to combat this pandemic. Here, we report a comprehensive computational approach to identify the multi-targeted drug molecules against the SARS-CoV-2 proteins, whichare crucially involved in the viral–host interaction, replication of the virus inside the host, disease progression and transmission of coronavirus infection. Virtual screening of 75 FDA-approved potential antiviral drugs against the target proteins, spike (S) glycoprotein, human angiotensin-converting enzyme 2 (hACE2), 3-chymotrypsin-like cysteine protease (3CLpro), cathepsin L (CTSL), nucleocapsid protein, RNA-dependent RNA polymerase (RdRp) and non-structural protein 6 (NSP6), resulted in the selection of seven drugs which preferentially bind to the target proteins. Further, the molecular interactions determined by molecular dynamics simulation revealed that among the 75 drug molecules, catechin can effectively bind to 3CLpro, CTSL, RBD of S protein, NSP6 and nucleocapsid protein. It is more conveniently involved in key molecular interactions, showing binding free energy (ΔGbind) in the range of −5.09 kcal/mol (CTSL) to −26.09 kcal/mol (NSP6). At the binding pocket, catechin is majorly stabilized by the hydrophobic interactions, displays ΔEvdW values: −7.59 to −37.39 kcal/mol. Thus, the structural insights of better binding affinity and favorable molecular interaction of catechin toward multiple target proteins signify that catechin can be potentially explored as a multi-targeted agent against COVID-19.

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