Study on molecular structure, spectroscopic investigation (IR, Raman and NMR), vibrational assignments and HOMO–LUMO analysis of L-sodium folinate using DFT: A combined experimental and quantum chemical approach

Li, Linwei; Cai, Tiancheng; Wang, Zhiqiang; Zhou, Zhixu; Geng, Yiding; Sun, Tiemin

doi:10.1016/j.saa.2013.10.011

Cited by 44 publications

(6 citation statements)

References 27 publications

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“…Fig. 1) shifted to 6.8 and 7.6 ppm in agreement with reported (Li et al 2014) chemical shift values for 3 and with the 1 HNMR spectrum recorded for standard commercially procured calcium 5-formyltetrahydrofolate (Suppl. Fig.…”

Section: 0 Resultssupporting

confidence: 88%

Synthesis and physicochemical characterization of the one-carbon carrier 10-formyltetrahydrofolate; a reference standard for metabolomics

et al. 2017

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Introduction Metabolomics analysis depends on the identification and validation of specific metabolites. This task is significantly hampered by the absence of well-characterized reference standards. The one-carbon carrier 10-formyltetrahydrofolate acts as a donor of formyl groups in anabolism where it is a substrate in formyltransferase reactions in purine biosynthesis. It has been reported as an unstable substance and is currently unavailable as a reference standard for metabolomics analysis. Objectives The current study was undertaken to provide the metabolomics community thoroughly characterized 10-formyltetrahydrofolate along with analytical methodology and guidelines for its storage and handling. Methods Anaerobic base treatment of 5,10-methenyltetrahydrofolate chloride in the presence of anti-oxidant was utilized to prepare 10-formyltetrahydrofolate. Results Pure 10-formyltetrahydrofolate has been prepared and physicochemically characterized. Conditions toward maintaining the stability of a solution of the dipotassium salt of 10-formyltetrahydrofolate in solution have been determined. Conclusion This study describes the facile preparation of pure (>90%) 10-formyltetrahydrofolate, its qualitative physicochemical characterization, as well as conditions to enable its use as a reference standard in physiologic samples.

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Section: 0 Resultssupporting

confidence: 88%

Synthesis and physicochemical characterization of the one-carbon carrier 10-formyltetrahydrofolate; a reference standard for metabolomics

et al. 2017

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“…DFT calculations indicate that the frequencies of the band of carboxylate groups are distinct for both folates: around 1543 cm -1 for  as C'OO -) and 1515 cm -1 for  as C'OO -), as displayed in Figure A.12. Li et al [67] observed the same result applying a DFT approach to disodium salt of folinate (both folinic and folic acids have a Glu and p-ABA groups)…”

Section: 14) As Theoretically Predicted Bymentioning

confidence: 55%

“…The detailed assignment of FA and folates bands is not straightforward due to the structural complexity of the molecule/anions and because many vibrational modes are combined. Hence, a tentative attribution of vibration modes presented in Table2is proposed considering the changes observed according to the protonation degree of the compound, in the light of DFT calculations for the species in vacuum, as well as from data in the literature[30,33,[41][42][43][44][62][63][64][65][66][67][68][69][70][71][72][73][74].The comparison between experimental and theoretical spectra is shown inFigures A.As displayed in Figure A.12, a good linear correlation (R 2 > 0.998) is observed between the experimental and calculated energy (in wavenumber). In the following, the main distinct regions of vibrational spectra of FA, Na 2 HFol and Na 3 Fol are discussed while some less relevant bands are considered in SM (Figures A.9-A.11).…”

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confidence: 99%

Folic acid and sodium folate salts: Thermal behavior and spectroscopic (IR, Raman, and solid-state 13C NMR) characterization

Magri

Rocha

Matos

et al. 2022

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…In coordination chemistry, as well as in the advancement of inorganic chemistry amides are priorities ligands because they can readily form stable complexes with many transition metals (Kumar et al 2013 ). In recent years, quantum chemical computations have developed into a useful tool for studying the molecular structure and vibrational frequencies of organic molecules (Li et al 2014 ). In the current investigations, the DFT was used to calculate a number of macrocyclic molecule’s properties such as Quantum chemical parameters such as hardness ( η ), electronegativity ( χ ), softness ( S ), chemical potential (Pi) and electrophilicity index ( ω ).…”

Section: Introductionmentioning

confidence: 99%

Synthesis, structural characterization, thermal analysis, DFT, biocidal evaluation and molecular docking studies of amide-based Co(II) complexes

et al. 2023

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Many distinct amino acid and aromatic amine-derived transition metal complexes are used as physiologically active compounds. A few Cobalt (II) complexes have been synthesized by reacting cobalt (II) chloride with 1, 8-diaminonapthalene-based tetraamide macrocyclic ligands in an ethanolic media. These synthesized ligands (TAML 1-3 ) and associated Co(II) complexes were fully characterized with various spectroscopic techniques, such as IR, NMR, CHN analysis, EPR, molar conductance, and magnetic susceptibility measurements, TGA, UV–visible spectra, powder X-ray diffraction and DFT analysis. The IR spectra reveal interactions between the core metal atom and ligands through N of 1, 8-diaminonapthalene. The distorted octahedral geometry of synthesized Co(II) macrocyclic complexes were confirmed by ESR, UV–Vis and DFT studies. The synthesized ligands (TAML 1 -TAML 3 ) and their Co(II) complexes were tested for antimicrobial activity against A. niger, C. albicans, and F. oxysporum in addition to bacteria like S. aureus, B. subtilis, and Gram-negative bacteria like E. coli. The ligand TAML 1 and complex [Co(TAML 1 )Cl 2 ] showed an excellent antibacterial activity. The minimum inhibitory concentration of TAML 1 and [Co(TAML 1 )Cl 2 ] against S. aureus were found to be 7 mm and 10 mm zone of inhibition at 500 ppm, respectively, compared to drug ampicillin (3 mm). Additionally, each molecule exhibited notable antioxidant activity. The biological significance of the synthesized compounds was then evaluated by molecular docking experiments with the active site of the receptor protein such as Sars-Cov-2 , C. Albicans, X. campestris and E. coli . The molecular docking assisted data strongly correlated to the experimental approach of antimicrobial activity. Graphical Abstract Supplementary Information The online version contains supplementary material available at 10.1007/s11696-023-02843-y.

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Study on molecular structure, spectroscopic investigation (IR, Raman and NMR), vibrational assignments and HOMO–LUMO analysis of L-sodium folinate using DFT: A combined experimental and quantum chemical approach

Cited by 44 publications

References 27 publications

Synthesis and physicochemical characterization of the one-carbon carrier 10-formyltetrahydrofolate; a reference standard for metabolomics

Synthesis and physicochemical characterization of the one-carbon carrier 10-formyltetrahydrofolate; a reference standard for metabolomics

Folic acid and sodium folate salts: Thermal behavior and spectroscopic (IR, Raman, and solid-state 13C NMR) characterization

Synthesis, structural characterization, thermal analysis, DFT, biocidal evaluation and molecular docking studies of amide-based Co(II) complexes

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