Molecular analyses using FT-IR, FT-Raman and UV spectral investigation; quantum chemical calculations of dimethyl phthalate

Nageswari, G.; George, Gene; Ramalingam, S.; Govindarajan, M.

doi:10.1016/j.molstruc.2019.05.098

Cited by 9 publications

(4 citation statements)

References 10 publications

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“…GausView 6.0 was used to create the input files for the HL and Pt derivatives , and molecular electrostatic potential (MEP) maps and to determine the electrostatic potential charges. Furthermore, several quantum chemical parameters were estimated, , namely, the energy gap between the LUMO and the HOMO ( E gap = E LUMO – E HOMO ), the ionization energy ( I = − E HOMO ), the electron affinity ( A = −E LUMO ), the absolute hardness (η = −1/2( E LUMO – E HOMO )), the absolute electronegativity (χ = −1/2( E LUMO + E HOMO )), the absolute softness (σ = 1/η), the chemical potential ( CP = −χ), the global softness ( S = 1/2η), the electrophilicity index (ω = CP 2 /2η), additional electronic charges (Δ N max = −( CP /η)), and the nucleophilicity index ( N = (1/ω)).…”

Section: Methodsmentioning

confidence: 99%

Biological Activity of Two Anticancer Pt Complexes with a Cyclohexylglycine Ligand against a Colon Cancer Cell Line: Theoretical and Experimental Study

et al. 2022

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Because of their extraordinary ability to disrupt the natural structure of nucleic acids, metal complexes could be used in cancer therapy. In this study, cyclohexylglycine (HL) as a ligand and two new Pt complexes, [Pt(NH 3 ) 2 (L)]NO 3 (1) and [Pt(bipy)(L)]NO 3 (2), were synthesized and characterized by elemental analysis, LC-MS, UV−vis spectrometry, FT-IR, 1 H NMR spectroscopy, 13 C NMR spectroscopy, 195 Pt NMR spectroscopy, HPLC analysis, and single-crystal X-ray diffraction. Complex 2 crystallized in the orthorhombic Pbca space group, and density functional theory (DFT) was used to describe its structural parameters were described in detail. These complexes can be classified as oral medications and drug-like molecules based on a comparison of their absorption, distribution, metabolism, and excretion assessment. Quantum chemical descriptors (QCDs) were determined using DFT calculations to predict the tendency of DNA to approach these complexes. During the determination of the function of the metallodrug in DNA binding, the fluorescence data indicated that static quenching took place for all ligands and complexes with higher DNA binding affinity. CD and isothermal absorption studies indicate the presence of electrostatic and groove binding for the amine derivative and that DNA binds with the bipy moiety via groove binding. Furthermore, the interaction modes were determined using molecular docking to investigate the binding of these compounds with the target DNA molecule. According to docking investigations, binding energies of −5.7, −11.56, and −10.00 kcal/mol for HL and complexes 1 and 2, respectively, indicate partially electrostatic and groove binding. The anticancer activities of the Pt(II) complexes were tested against the HCT116 human colon cancer cell line, with IC 50 values of 35.51 and 51.33 μM for 1 and 2, respectively, after 72 h. These values show that the inhibitory effect of complex 1 was better than those of 2 and carboplatin (IC 50 = 51.94 μM).

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Section: Methodsmentioning

confidence: 99%

Biological Activity of Two Anticancer Pt Complexes with a Cyclohexylglycine Ligand against a Colon Cancer Cell Line: Theoretical and Experimental Study

et al. 2022

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“…Infrared analysis of ethanol, phenyl alcohol and methanol extracts from Euscaphis japonica bark were performed, as shown in fig. 1 [12]. The peak heights of the three extracts were similar and primarily distributed in 3400-3500 cm -1 , 2900-3000 cm -1 , 2840-2890 cm -1 , 1680-1750 cm -1 , 1600-1670 cm -1 , 1490-1500 cm -1 , 1350-1390 cm -1 , 1170-1250 cm -1 , 1000-1050 cm -1 , etc., possible.…”

Section: The Ft-ir Analysismentioning

confidence: 87%

Fourier transform infrared and gas cromatography-mass extracts from Euscaphis japonica bark

Wei

Sun

Wang³

et al. 2020

THERM SCI

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Due to the lack of studies on the chemical constituents of Euscaphis japonica bark, infrared spectroscopy and gas chromatography-mass spectrometer (GC-MS) techniques were used to analyze the ethanol, phenyl alcohol and methanol extracts from Euscaphis japonica bark, laying a foundation for the efficient utilization of Euscaphis japonica bark. Through experimental verification, different extracts of Euscaphis japonica bark can yield different chemical substances: Stigmast-4-en-3-one, (1R,8a alpha)-1,4a beta-dimethyl-7 beta-(1-hydroxy-1-methylethyl)decalin-1 alpha-ol, lactose, Vitamin E, 9,12-octadecadienoic acid, n-hexadecanoic acid, Arsenous acid Tris(trimethylsilyl)ester 4-hydroxy-3-methoxycianamylic alcohol, etc. It was determined that most of the chemicals in Euscaphis japonica bark are soluble in ethanol reagents. According to the relevant mass spectrometry data, Euscaphis japonica bark contains useful pharmaceutical ingredients and chemical raw materials and has broad development prospects.

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“…The FT-IR spectrum of the sample was extracted and then determined by FT-IR spectrophotometer. The KBr disc used should contain 1.00% finely crushed samples [22][23][24][25][26][27][28][29][30][31][32][33].…”

Section: The Ft-irmentioning

confidence: 99%

Natural and pyrolysis molecule of Cotoneaster zabelii Schneid

et al. 2020

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Original scientific paper https://doi.org/10.2298/TSCI190703035YCotoneaster zabelii Schneid is a unique wood biological resource in China, but its natural ingredients are not used effectively. In this paper, ethanol and phenyl alcohol were used to study the leaves and branches of Cotoneaster zabelii Schneid. Gas chromatographic/mass spectrometry (GC-MS) analysis showed that Cotoneaster zabelii Schneid was rich in chemical constituents that could be used as raw materials for medicine and food. An in-depth study of Cotoneaster zabelii Schneid can provide a more accurate understanding of the value of its internal chemical composition, which can be widely applied in medicine to manufacture new drugs and promote the development of medical technology.

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Molecular analyses using FT-IR, FT-Raman and UV spectral investigation; quantum chemical calculations of dimethyl phthalate

Cited by 9 publications

References 10 publications

Biological Activity of Two Anticancer Pt Complexes with a Cyclohexylglycine Ligand against a Colon Cancer Cell Line: Theoretical and Experimental Study

Biological Activity of Two Anticancer Pt Complexes with a Cyclohexylglycine Ligand against a Colon Cancer Cell Line: Theoretical and Experimental Study

Fourier transform infrared and gas cromatography-mass extracts from Euscaphis japonica bark

Natural and pyrolysis molecule of Cotoneaster zabelii Schneid

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