Carbon monoxide poisoning: A problem uniquely suited to a medicinal inorganic chemistry solution

Parker, A. Leila; Johnstone, Timothy C.

doi:10.1016/j.jinorgbio.2023.112453

Cited by 3 publications

(1 citation statement)

References 113 publications

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“…In fact, it has evolved beyond the chemical realm and now interfaces with physics, biology, pharmacy, and engineering. [3][4][5][6] This branch of chemistry encompasses a range of different types of compounds, including host-guest complexes, supramolecular polymers, hydrogels or self-assembled structures held together by reversible noncovalent interactions. [7][8][9] The plethora of intra-and intermolecular noncovalent interactions is responsible for the molecular diversity and complexity in the supramolecular domain.…”

Section: Introductionmentioning

confidence: 99%

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

Colaço,

Glitz,

Jacobs

et al. 2024

Eur J Org Chem

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This review aims to highlight the role that computational chemistry has played in advancing the supramolecular chemistry field. We demonstrated recent uses of computational methodologies to elucidate noncovalent interactions in various processes occurring in supramolecular systems. We also emphasized the contributions of these techniques to studying reactions within confined space, showing how computational methodologies help clarify the effects of reactivity and conformational locking. Furthermore, we underscore the utilization of Molecular Dynamics (MD) in elucidating dynamical processes, understanding temperature and pressure effects, and exploring conformational space within supramolecular chemistry. Finally, we highlight the impact that the age of machine learning has on computational chemistry, showing how these universal approximators can enhance existing methods, predict properties, and efficiently explore the chemical space encompassed by these complex systems.

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Section: Introductionmentioning

confidence: 99%

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

Colaço,

Glitz,

Jacobs

et al. 2024

Eur J Org Chem

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Research on CO concentration detection based on deep learning and TDLAS technology

Wang,

Chen,

Kong

et al. 2024

Optics and Lasers in Engineering

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Detoxification of hydrogen sulfide by synthetic heme-model compounds

Nakagami,

Mao,

Horitani

et al. 2024

Preprint

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Hydrogen sulfide is a lethal toxic gas that disrupts cellular respiration in the mitochondrial system. Currently, no antidote is available for the clinical treatment of hydrogen sulfide poisoning. In this study, we investigated the function of iron(III)porphyrin complexes as hydrogen sulfide scavengers in water and evaluated their potential use as therapeutic agents for hydrogen sulfide poisoning. The compounds, named met-hemoCD-P and met-hemoCD-I, are composed of iron(III)porphyrin complexed with per-methylated b-cyclodextrin dimers that contain a pyridine (met-hemoCD-P) or imidazole axial fifth ligand that is coordinated to Fe(III) (met-hemoCD-I). These compounds formed stable HS–Fe(III) complexes under physiological conditions, with binding constants of 1.2 x 105 and 2.5 x 106 M–1 for met-hemoCD-P and met-hemoCD-I, respectively. The binding constant of met-hemoCD-I was much greater than those reported for native met-hemoglobin and met-myoglobin. Electron paramagnetic resonance (EPR) spectroscopy and H2S quantification assays revealed that after SH– was coordinated to met-hemoCD-I, it was efficiently converted to nontoxic sulfite and sulfate ions via homolytic cleavage of the HS–Fe(III) bond followed by aerobic oxidation. Mouse animal experiments revealed that the survival rate was significantly improved when NaSH-treated mice were injected with met-hemoCD-I. After the injection, mitochondrial CcO function in brain and heart tissues recovered, and met-hemoCD-I injected was excreted in the urine without chemical decomposition.

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Carbon monoxide poisoning: A problem uniquely suited to a medicinal inorganic chemistry solution

Cited by 3 publications

References 113 publications

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

Supramolecular Chemistry: Exploring the Use of Electronic Structure, Molecular Dynamics, and Machine Learning Approaches

Research on CO concentration detection based on deep learning and TDLAS technology

Detoxification of hydrogen sulfide by synthetic heme-model compounds

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