Thermodynamics of the interaction between Keplerate-type polyoxometalate {Mo72Fe30} and vitamin B1

Tonkushina, M. O.; Belozerova, K.A.; Gagarin, I.D.; Adamova, L. V.; Terziyan, T. V.; Русских, О. В.; Остроушко, А. А.

doi:10.1016/j.tca.2022.179201

Cited by 5 publications

(10 citation statements)

References 75 publications

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“…This allows us to estimate the rate constant as 3.3×10 −4 s −1 . The rate constant of pure POM destruction in such a media is 2.2×10 −3 s −1 [58] . Therefore, the coordination of DOX with the POM slows down the destruction.…”

Section: Resultsmentioning

confidence: 98%

“…Moreover, different biocompatible polymers can be used: polyvinylpyrrolidone, polyethylene glycol [58–60] . However, two additional matters should be mentioned.…”

Section: Resultsmentioning

confidence: 99%

“…Moreover, different biocompatible polymers can be used: polyvinylpyrrolidone, polyethylene glycol. [58][59][60] However, two additional matters should be mentioned. First, in real blood protein coronae can form around the nanoparticles, forcing out the drug and making the therapy less targeted.…”

Section: Chemistryselectmentioning

confidence: 99%

“…The rate constant of pure POM destruction in such a media is 2.2 × 10 À 3 s À 1 . [58] Therefore, the coordination of DOX with the POM slows down the destruction. For comparison, the rate constant of {Mo 72 Fe 30 } destruction in associate with albumin is 4.4 × 10 À 5 s À 1 .…”

Section: Chemistryselectmentioning

confidence: 99%

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The Electrostatic‐Mediated Formation of a Coordination Complex: the Trapping and Release of an Antitumor Drug with an Anthracycline Core from {Mo₇₂Fe₃₀}‐Based Ensembles

et al. 2022

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This article studies the binding of the antitumor drug doxorubicin (DOX) with the nanocluster polyoxometalate (POM) {Mo 72 Fe 30 }, the latter serving as the drug carrier. The formation of a stoichiometric complex POM@(DOX) 12 was observed in aqueous media. Using the Stern-Volmer technique, we found the binding constant and free Gibbs energy for this interaction. The produced complex POM@(DOX) 12 was examined with ultraviolet-visible (UV-Vis), fluorescence (steady state and life-time), infrared (IR) and X-ray photoelectron spectro-scopy (XPS), which revealed the stoichiometry of complex and a key role of {Mo 3 Fe 3 } host pores on the POM surface to DOX binding. DOX's ability to intercalate into DNA after binding with the {Mo 72 Fe 30 } was investigated using a pH typical for blood (7.4). A pH-dependent release of DOX from POM@-(DOX) 12 was demonstrated (rate constant is 3.3 × 10 À 4 s À 1 ). Finally, we showed that the immobilization of doxorubicin on the POM's surface can reduce undesired side effects.

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Section: Resultsmentioning

confidence: 98%

“…Moreover, different biocompatible polymers can be used: polyvinylpyrrolidone, polyethylene glycol [58–60] . However, two additional matters should be mentioned.…”

Section: Resultsmentioning

confidence: 99%

Section: Chemistryselectmentioning

confidence: 99%

Section: Chemistryselectmentioning

confidence: 99%

See 2 more Smart Citations

The Electrostatic‐Mediated Formation of a Coordination Complex: the Trapping and Release of an Antitumor Drug with an Anthracycline Core from {Mo₇₂Fe₃₀}‐Based Ensembles

et al. 2022

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“…On the other hand, one of the most challenging issues in nano-biotechnological studies is the lack of effective and safe carriers in drugs delivery 4 – 6 . Many compounds with specific properties have been used for drug delivery so far, notably polyoxometalates (POMs) are also among them 7 – 9 .…”

Section: Introductionmentioning

confidence: 99%

Controlled drug delivery and cell adhesion for bone tissue regeneration by Keplerate polyoxometalate (Mo132)/metronidazole/PMMA scaffolds

Taghiyar

Yadollahi

Kajani

2022

Sci Rep

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The aim of this study is to fabricate a new scaffold appropriate for tissue regeneration with antimicrobial activity and ability of controlled drug delivery. In this regard, scaffold nanofibers were produced using poly (methyl methacrylate) (PMMA), Mo132 as a Keplerate polyoxometalate and metronidazole. The final scaffolds, obtained by electrospinning, represent the intrinsic features including exceptional doubling tensile strength, high hydrophilicity (126 ± 5.2° to 83.9 ± 3.2° for contact angle and 14.18 ± 0.62% to 35.62 ± 0.24% for water uptake), proper bioactivity and cell adhesion. Moreover, the addition of Mo132 and metronidazole enhances the biodegradation rate of resulted scaffolds compared to the pure PMMA membrane. The controlled release of metronidazole over 14 days efficiently inhibits the colonization of anaerobic microorganisms. Overall, the results demonstrate high potential of Mo132 and metronidazole-loaded PMMA scaffold for guided bone regeneration/guided tissue regeneration.

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Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

Doust Mohammadi,

Abbas,

Louis

et al. 2023

ChemistrySelect

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This study explores intermolecular interactions between the polyoxometalate (POM) compound, decatungstate acid, and CX2O (X=H, F, Cl, and Br). Initial optimizations were conducted using the PBE0 and M06‐2X /Lanl2DZ level of theory, renowned for adsorption studies. Computational results revealed a notable sequential increase in binding affinity for reactive compounds on POM surfaces optimized with PBE0, TPSSH, M06‐2X, CAM‐B3LYP, and ωB97XD/Lanl2Dz methods. Interestingly, the findings indicated a high binding affinity between reactive compounds and POM surfaces, affirming M06‐2X functional suitability for studying decatungstate acid interactions. Additionally, adsorption energy (Eads) values were negative, indicating stable adsorption processes. Careful examination of quantum theory of atoms in molecules (QTAIM), natural charge calculations, and hybridization calculations unveiled impressive intermolecular interactions, with non‐covalent interactions (NCIs) revealing deep blue iso‐surfaces in (CH2O@POM) and (CF2O@POM) complexes, indicating significant electrostatic force of interaction and presence of hydrogen bond interactions, enhancing POM surface‘s gas interaction capacity and smooth sensing. The analyzed complexes displayed slight increases in HOMO‐LUMO energy gap compared to POM, with the order of increase as follows: CH2O@POM (0.0819 eV)>CF2O@POM (0.0772 eV)>CBr2O@POM (0.0747 eV)>CCl2O@POM (0.0705 eV), suggesting POM′s suitability as an adsorbent. The study‘s major findings reveal the effective adsorption of CBr2O and CH2O facilitated by hydrogen bond interactions on the POM surface, making decatungstate acid a potential adsorbent for removing polluting gases from the atmosphere.

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Thermodynamics of the interaction between Keplerate-type polyoxometalate {Mo72Fe30} and vitamin B1

Cited by 5 publications

References 75 publications

The Electrostatic‐Mediated Formation of a Coordination Complex: the Trapping and Release of an Antitumor Drug with an Anthracycline Core from {Mo₇₂Fe₃₀}‐Based Ensembles

The Electrostatic‐Mediated Formation of a Coordination Complex: the Trapping and Release of an Antitumor Drug with an Anthracycline Core from {Mo₇₂Fe₃₀}‐Based Ensembles

Controlled drug delivery and cell adhesion for bone tissue regeneration by Keplerate polyoxometalate (Mo132)/metronidazole/PMMA scaffolds

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)

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Thermodynamics of the interaction between Keplerate-type polyoxometalate {Mo72Fe30} and vitamin B1

Cited by 5 publications

References 75 publications

The Electrostatic‐Mediated Formation of a Coordination Complex: the Trapping and Release of an Antitumor Drug with an Anthracycline Core from {Mo72Fe30}‐Based Ensembles

The Electrostatic‐Mediated Formation of a Coordination Complex: the Trapping and Release of an Antitumor Drug with an Anthracycline Core from {Mo72Fe30}‐Based Ensembles

Controlled drug delivery and cell adhesion for bone tissue regeneration by Keplerate polyoxometalate (Mo132)/metronidazole/PMMA scaffolds

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)

Contact Info

Product

Resources

About

The Electrostatic‐Mediated Formation of a Coordination Complex: the Trapping and Release of an Antitumor Drug with an Anthracycline Core from {Mo₇₂Fe₃₀}‐Based Ensembles

The Electrostatic‐Mediated Formation of a Coordination Complex: the Trapping and Release of an Antitumor Drug with an Anthracycline Core from {Mo₇₂Fe₃₀}‐Based Ensembles

Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX₂O (X=H, F, Cl, and Br)