Study of molecular structure, vibrational, electronic and NMR spectra of oncocalyxone A using DFT and quantum chemical calculations

Joshi, Bhawani Datt; Srivastava, Anubha; Honorato, Sara B.; Tandon, Poonam; Pessoa, Otília Deusdênia Loiola; Fechine, Pierre Basílio Almeida; Ayala, A. P.

doi:10.1016/j.saa.2013.05.018

Cited by 19 publications

(4 citation statements)

References 44 publications

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“…Molecular electrostatic potential of a molecule is the net electrostatic effect produced by the total charge distribution (electrons and nuclei) [79]. MESP is mainly used to predict the sites for electrophilic [79] and nucleophilic [80] attack.…”

Section: Molecular Electrostatic Potential (Mesp)mentioning

confidence: 99%

See 1 more Smart Citation

Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

Kumru

Küçük

Kocademir

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Section: Molecular Electrostatic Potential (Mesp)mentioning

confidence: 99%

“…MESP is mainly used to predict the sites for electrophilic [79] and nucleophilic [80] attack. MESP map depicts not only the site for reactivity but also the size, shape, and charge distribution of a molecule [80].…”

Section: Molecular Electrostatic Potential (Mesp)mentioning

confidence: 99%

Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

Kumru

Küçük

Kocademir

et al. 2015

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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“…The DFT B3LYP/6-311G* (d, p) basis set was used to calculate the molecular electrostatic potential (MEP) map of the most stable structure of all hymexazol glycosides (Figures 3 and S2). 36 The red areas in the maps represent high electron densities, while the blue areas are those areas with the lowest electron densities. The same types of hymexazol glycosides have similar MEPs.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Design, Synthesis, and Antifungal Activities of Hymexazol Glycosides Based on a Biomimetic Strategy

Gao

Qin

Wang

et al. 2022

J. Agric. Food Chem.

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Hymexazol (HYM) is irreplaceable for treating soil-borne diseases due to its high efficiency and low cost, as a broad-spectrum fungicide. However, when HYM is absorbed by plants, it is rapidly converted into two glycoside metabolites, and the antifungal activities of these glycosides are inferior to that of HYM. Therefore, in this study, to maintain strong antifungal activity in vitro and in vivo, HYM was glycosylated with amino sugars that have diverse biological activities to simulate plant glycosylation. The antifungal experiment proved that glycoside 15 has the highest antifungal activity, and N-acetyl glucosamine and HYM had obvious synergistic effects. According to the structure–activity relationship studies, glycoside 15 had greater numbers of active electron-rich regions and front-line orbital electrons due to the introduction of N-acetyl glucosamine. Moreover, glycoside 15 can significantly promote plant growth and induce an increase in plant defense enzyme activity. Additionally, compared to HYM, the results of electron microscopy and proteomics revealed that glycoside 15 has a unique antifungal mechanism. The promising antifungal activity and interactions with plants mean that glycoside 15 is a potential green fungicide candidate. Furthermore, this research conducted an interesting exploration of the agricultural applications of amino sugars.

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“…11. It serves as a useful quantity to explain hydrogen bonding, reactivity and structure-activity relationship of molecules including the biomolecules and drugs [121,122].…”

Section: Molecular Electrostatic Potentialmentioning

confidence: 99%

Vibrational assignments, spectroscopic investigation (FT-IR and FT-Raman), NBO, MEP, HOMO‒LUMO analysis and intermolecular hydrogen bonding interactions of 7-fluoroisatin, 7-bromoisatin and 1-methylisatin ‒ A comparative study

Polat

Bulut

Arıcan

et al. 2015

Journal of Molecular Structure

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Study of molecular structure, vibrational, electronic and NMR spectra of oncocalyxone A using DFT and quantum chemical calculations

Cited by 19 publications

References 44 publications

Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

Experimental and theoretical studies on IR, Raman, and UV–Vis spectra of quinoline-7-carboxaldehyde

Design, Synthesis, and Antifungal Activities of Hymexazol Glycosides Based on a Biomimetic Strategy

Vibrational assignments, spectroscopic investigation (FT-IR and FT-Raman), NBO, MEP, HOMO‒LUMO analysis and intermolecular hydrogen bonding interactions of 7-fluoroisatin, 7-bromoisatin and 1-methylisatin ‒ A comparative study

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