Measurement artifacts identified in the UV–vis spectroscopic study of adduct formation within the context of molecular imprinting of naproxen

Pérez, Martín Reyes; Concu, Riccardo; Ornelas, Mariana; Cordeiro, M. Natália D. S.; Azenha, Manuel; Silva, A. Fernando

doi:10.1016/j.saa.2015.10.005

Cited by 17 publications

(8 citation statements)

References 33 publications

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“…MKTOP is topology generation tool that has been widely used in the study of various compounds in molecular dynamics. The charges of the inhibitors generated by this server have also been validated in similar compounds (47)(48)(49)(50)(51)(52)(53)(54). The protein along with TBO was solvated in a periodic cubic box of dimension 6.884 nm with 10,298 water molecules using a simple point charge (SPC 216) model (55).…”

Section: Methodsmentioning

confidence: 99%

Elucidation of Binding Mechanism of Photodynamic Therapeutic Agent Toluidine Blue O with Chicken Egg White Lysozyme by Spectroscopic and Molecular Dynamics Studies

Shanmugaraj

Umadevi

Lakshmipathi

et al. 2017

Photochem & Photobiology

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The nature of binding mechanism of toluidine blue O (TBO) with chicken egg white lysozyme was studied comprehensively by various spectroscopic and computational methods. Both steady state and time-resolved fluorescence studies unambiguously point to the prevalence of static quenching mechanism in lysozyme-TBO system. Thermodynamic parameters revealed that the association of TBO with lysozyme was a spontaneous process in which hydrophobic and hydrogen bond interactions played a pivotal role in the binding process. The secondary and tertiary conformational changes of lysozyme in the presence of TBO were unraveled using absorption, Fourier transform infrared spectroscopy (FT-IR) and circular dichroism (CD) techniques. Molecular docking studies of lysozyme-TBO system substantiated the findings of site marker experiment and revealed TBO adjacent to Trp-63 and Trp-108 residues of lysozyme. Molecular dynamics (MD) simulation studies of lysozyme-TBO system indicate a stable and effective complexation of TBO with lysozyme. It is hoped that the results presented here will enable further understanding of TBO toxicity.

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Section: Methodsmentioning

confidence: 99%

Elucidation of Binding Mechanism of Photodynamic Therapeutic Agent Toluidine Blue O with Chicken Egg White Lysozyme by Spectroscopic and Molecular Dynamics Studies

Shanmugaraj

Umadevi

Lakshmipathi

et al. 2017

Photochem & Photobiology

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“…Several studies with the aim to explain the molecular basis of recognition have demonstrated the significance of including all the polymer building blocks in the simulation by illuminating the nature of complex formation and underlying mechanisms [53,54,[160][161][162][163][164][165][166][167][168][169]. Some strategies involved the evaluation of the choice of suitable polymer components such as the type of functional monomer, crosslinker, template or porogen [170][171][172][173][174][175][176] and/or the investigation of the relative stoichiometries between the monomers [172,[175][176][177][178][179][180][181][182][183][184][185][186][187][188] suitable for use in imprinting protocols.…”

Section: (A) (B)mentioning

confidence: 99%

Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?

Nicholls¹,

Golker²,

Wiklander³

2022

Preprint

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The past two decades have witnessed the introduction of and then a steady increase in the use of computational techniques in the study and development of molecularly imprinted polymers (MIPs). Molecular dynamics (MD) based studies have had a significant role in this development as they can provide insights concerning the mechanisms governing the molecular level events underlying MIP synthesis and MIP-ligand interactions and can be used for the identification of preferred monomer compositions and for the prediction of MIP properties. We here review the role that MD has played in the development of molecular imprinting and examine the different types of MD strategies that have been used, including their advantages and challenges. Recent trends in the application of MD to the study of MIPs are presented, along with a perspective on the future importance of MD-based studies for the development of molecular imprinting science and technology.

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“…The growing number of MD studies of systems containing all MIP components and with experimental stoichiometries have highlighted the importance of these more comprehensive treatments of pre-polymerization mixtures for delineating underlying mechanisms [ 20 , 28 , 89 , 90 , 201 , 395 , 396 , 397 , 398 , 399 , 400 , 401 , 402 , 403 , 404 , 405 , 406 , 407 , 408 , 409 , 410 , 411 , 412 , 413 ].…”

Section: The Pre-polymerization Stagementioning

confidence: 99%

The Use of Computational Methods for the Development of Molecularly Imprinted Polymers

et al. 2021

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Recent years have witnessed a dramatic increase in the use of theoretical and computational approaches in the study and development of molecular imprinting systems. These tools are being used to either improve understanding of the mechanisms underlying the function of molecular imprinting systems or for the design of new systems. Here, we present an overview of the literature describing the application of theoretical and computational techniques to the different stages of the molecular imprinting process (pre-polymerization mixture, polymerization process and ligand–molecularly imprinted polymer rebinding), along with an analysis of trends within and the current status of this aspect of the molecular imprinting field.

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Measurement artifacts identified in the UV–vis spectroscopic study of adduct formation within the context of molecular imprinting of naproxen

Cited by 17 publications

References 33 publications

Elucidation of Binding Mechanism of Photodynamic Therapeutic Agent Toluidine Blue O with Chicken Egg White Lysozyme by Spectroscopic and Molecular Dynamics Studies

Elucidation of Binding Mechanism of Photodynamic Therapeutic Agent Toluidine Blue O with Chicken Egg White Lysozyme by Spectroscopic and Molecular Dynamics Studies

Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?

The Use of Computational Methods for the Development of Molecularly Imprinted Polymers

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