Conformational Study of GSH and GSSG Using Constant-pH Molecular Dynamics Simulations

Vila-Viçosa, Diogo; Teixeira, Vítor H.; Santos, H.A.F.A.; Machuqueiro, Miguel

doi:10.1021/jp401066v

Cited by 29 publications

(40 citation statements)

References 118 publications

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“…The percentage of the distribution of the structures on the RMSD – R gyr surface was also calculated ( Figure 2 ). In order to describe the flexibility of GSH from another structural point of view we used the same parameters as Machuqueiro et al [20]. All possible distances were measured between the Gly.OT1/OT2 and GGL.OT1/OT2/N and the minimum value among these 6 distances was used as the head-tail distance (HT).…”

Section: Resultsmentioning

confidence: 99%

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Glutathione – Hydroxyl Radical Interaction: A Theoretical Study on Radical Recognition Process

et al. 2013

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Non-reactive, comparative (2×1.2 μs) molecular dynamics simulations were carried out to characterize the interactions between glutathione (GSH, host molecule) and hydroxyl radical (OH•, guest molecule). From this analysis, two distinct steps were identified in the recognition process of hydroxyl radical by glutathione: catching and steering, based on the interactions between the host-guest molecules. Over 78% of all interactions are related to the catching mechanism via complex formation between anionic carboxyl groups and the OH radical, hence both terminal residues of GSH serve as recognition sites. The glycine residue has an additional role in the recognition of OH radical, namely the steering. The flexibility of the Gly residue enables the formation of further interactions of other parts of glutathione (e.g. thiol, α- and β-carbons) with the lone electron pair of the hydroxyl radical. Moreover, quantum chemical calculations were carried out on selected GSH/OH• complexes and on appropriate GSH conformers to describe the energy profile of the recognition process. The relative enthalpy and the free energy changes of the radical recognition of the strongest complexes varied from −42.4 to −27.8 kJ/mol and from −21.3 to 9.8 kJ/mol, respectively. These complexes, containing two or more intermolecular interactions, would be the starting configurations for the hydrogen atom migration to quench the hydroxyl radical via different reaction channels.

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Section: Resultsmentioning

confidence: 99%

“…Recently Machuqueiro et al . performed constant-pH MD simulations for GSH and GSSG (oxidized form of GSH) [20]. They concluded that the conformational flexibility of GSH is pH-dependent and it has reduced flexibility at higher pH (pH>10) values.…”

Section: Introductionmentioning

confidence: 99%

Glutathione – Hydroxyl Radical Interaction: A Theoretical Study on Radical Recognition Process

et al. 2013

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“…Using the PB-based DpHMD method [12], the Baptista and Machuqueiro groups investigated the pH-dependent conformational change of the prion protein [45, 46] as well as small peptides [47]. Using the GB-based DpHMD method [14], the Roitberg group studied the pH-dependent conformational variability of the Nitrophorin proteins [48, 49].…”

Section: Recent Applications Of Constant Ph Molecular Dynamicsmentioning

confidence: 99%

Recent development and application of constant pH molecular dynamics

Chen

Shi

Shen

2014

Molecular Simulation

114

128

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Solution pH is a critical environmental factor for chemical and biological processes. Over the last decade, significant efforts have been made in the development of constant pH molecular dynamics (pHMD) techniques for gaining detailed insights into pH-coupled dynamical phenomena. In this article we review the advancement of this field in the past five years, placing a special emphasis on the development of the all-atom continuous pHMD technique. We discuss various applications, including the prediction of pKa shifts for proteins, nucleic acids and surfactant assemblies, elucidation of pH-dependent population shifts, protein-protein and protein-RNA binding, as well as the mechanisms of pH-dependent self-assembly and phase transitions of surfactants and peptides. We also discuss future directions for the further improvement of the pHMD techniques.

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“…The GSH support material and the solution pH value play an important role in the HMI-GSH complexation pattern. Research has shown that GSH's conformational structure is strongly influenced by the solution pH [38]. Various functional groups in GSH can participate in complexation under different working conditions, leading to a certain selectivity.…”

Section: Appl Sci 2018 8 X For Peer Review 3 Of 21mentioning

confidence: 99%

Heavy Metal Ion Detection Platforms Based on a Glutathione Probe: A Mini Review

2019

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Globally, heavy metal ion (HMI) contamination is on the rise, posing an ever-increasing risk to ecological and human health. In recent years, great research effort has been devoted to the sensitive detection and quantitative analysis of HMIs. Low cost, sensitive, selective, and rapid methods for HMI detection are of growing demand, and HMI biosensors have great potential in meeting this need due to their timeliness, cost-effectiveness and convenience in operation. Glutathione is known for its strong ability to bind with toxic heavy metal ions, in addition to its water solubility, stable activity and ready availability. As a result, glutathione is becoming a molecular probe of choice in the preparation of sensors for sensitive, affordable, and accessible HMI detection. This review summarizes the results from various glutathione-based HMI detection strategies reported in recent years, which are categorized according to their signal transduction methods. Their operation and implementation, along with figures of merit such as limit of detection, selectivity, and response time, are discussed and compared. Based on the review, both individual HMI detection and simultaneous detection of multiple HMIs can be realized under specific reaction conditions, showing the great potential of glutathione-based detection to realize various types of practical HMI detection.

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Conformational Study of GSH and GSSG Using Constant-pH Molecular Dynamics Simulations

Cited by 29 publications

References 118 publications

Glutathione – Hydroxyl Radical Interaction: A Theoretical Study on Radical Recognition Process

Glutathione – Hydroxyl Radical Interaction: A Theoretical Study on Radical Recognition Process

Recent development and application of constant pH molecular dynamics

Heavy Metal Ion Detection Platforms Based on a Glutathione Probe: A Mini Review

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