An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations

Venkatesh, G.; Sixto-López, Yudibeth; Vennila, P.; Correa‐Basurto, José; Mary, Y. Shyma

doi:10.1016/j.molstruc.2022.132678

Cited by 53 publications

(10 citation statements)

References 60 publications

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“…The default setting was used for the convergence criteria regarding SCF and optimization procedure. The Ag 6 were shown to be more stable and reactive in investigation [55–57] . As a result, the Ag 6 metal clusters were chosen for the SERS investigation in this study.…”

Section: Methodsmentioning

confidence: 99%

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Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative

Al‐Otaibi

Mary²,

Mary³

et al. 2023

ChemistrySelect

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Surface enhanced Raman scattering (SERS) experiments were used to evaluate the adsorption and orientation of 5‐bromo‐N‐[4‐bromo‐3‐(trifluoromethyl)phenyl]‐2‐hydroxybenzamide (BTB) adsorbed on silver colloid and the results were compared to normal Raman spectra of BTB. Density functional theory (DFT) analysis was used to theoretically validate the observed spectra of BTB. BTB and BTB‐Ag6 molecular structures were optimized at first. The BTB molecule is adsorbed with the Ag6 with energy of −10.67 eV through atoms, O9, F22 and Br17 atoms. The charge transfer interaction between Ag6 clusters and BTB, which lead to BTB adsorption on Ag6 metal clusters, is confirmed by the Frontier Molecular Orbitals (FMOs) study. The BTB chemisorbed on silver with a tilted orientation, as confirmed by SERS spectral analysis and the accompanying results were theoretically justified.

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Section: Methodsmentioning

confidence: 99%

“…The Ag 6 were shown to be more stable and reactive in investigation. [55][56][57] As a result, the Ag 6 metal clusters were chosen for the SERS investigation in this study. The BTB-Ag 6 chemical system was employed as a SERS model for the theoretical study for comparison.…”

Section: Chemistryselectmentioning

confidence: 99%

Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative

Al‐Otaibi

Mary²,

Mary³

et al. 2023

ChemistrySelect

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“…Te coronavirus disease 2019 (COVID-19) pandemic has highlighted the value of FDG-PET/CT in diagnosis [111,112]. Molecular coupling and molecular dynamics simulations showed that 2-DG had a positive interaction with SARS-CoV NSP12 and the SARS-CoV-2 RBD spike-ACE2 complex [113].…”

Section: Docking and Computational Studies Covid-19mentioning

confidence: 99%

2-Deoxy-D-Glucose: A Novel Pharmacological Agent for Killing Hypoxic Tumor Cells, Oxygen Dependence-Lowering in Covid-19, and Other Pharmacological Activities

Singh¹,

Gupta

Kumar

et al. 2023

Advances in Pharmacological and Pharmaceutical Sciences

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The nonmetabolizable glucose analog 2-deoxy-D-glucose (2-DG) has shown promising pharmacological activities, including inhibition of cancerous cell growth and N-glycosylation. It has been used as a glycolysis inhibitor and as a potential energy restriction mimetic agent, inhibiting pathogen-associated molecular patterns. Radioisotope derivatives of 2-DG have applications as tracers. Recently, 2-DG has been used as an anti-COVID-19 drug to lower the need for supplemental oxygen. In the present review, various pharmaceutical properties of 2-DG are discussed.

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“…8((f)). Energy plots indicated that DXS accommodated in the binding cavity of the protein and facilitate in stabilizing protein as well as to make a compact complex [75].…”

Section: Reactivity Analysismentioning

confidence: 99%

Insights into solvation effects, spectroscopic, Hirshfeld surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations

Al‐Otaibi

Mary²,

Mary³

et al. 2022

Journal of Molecular Liquids

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An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations

Cited by 53 publications

References 60 publications

Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative

Experimental and DFT investigations of SERS Profile of a Bioactive Hydroxybenzamide Derivative

2-Deoxy-D-Glucose: A Novel Pharmacological Agent for Killing Hypoxic Tumor Cells, Oxygen Dependence-Lowering in Covid-19, and Other Pharmacological Activities

Insights into solvation effects, spectroscopic, Hirshfeld surface Analysis, reactivity analysis and anti-Covid-19 ability of doxylamine succinate: Experimental, DFT, MD and docking simulations

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