On the molecular modeling analyses of sodium carboxymethyl cellulose treated with acetic acid

doi:10.33263/lianbs82.553557

Cited by 7 publications

(3 citation statements)

References 19 publications

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“…As indicated by the presented data, molecular modeling show the ability to confirm the experimental (FTIR, SEM-EDS, XRF) results this is not limited to cultural heritage but also for several systems whereas multidisciplinary work is needed [33][34][35][36][37][38].…”

Section: Molecular Modeling Studysupporting

confidence: 59%

Analytical and computational study of three coptic icons in Saint Mercurius Monastery, Egypt

2019

Biointerface Res Appl Chem

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Three wooden Coptic icons located at Saint Mercurius Monastery in Tamooh, Giza, Egypt were comprehensively investigated in order to determine the possible causes of their deterioration. Samples from every paint used in each icon were collected spanning from the outermost varnish layer down to the ground layer. Investigation was carried out using Fourier-transform infrared spectroscopy (FTIR), scanning electron microscopy with energy dispersive spectroscopy (SEM-EDS), Energy-dispersive X-ray spectroscopy (EDX) and X-ray fluorescence (XRF). For interaction between the icon layers DFT calculations at B3LYP/6-31g(d,p) level were conducted in order to study the effect of humidity on the reactivity of the binder material and its possible role in the deterioration of the icons.

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Section: Molecular Modeling Studysupporting

confidence: 59%

Analytical and computational study of three coptic icons in Saint Mercurius Monastery, Egypt

2019

Biointerface Res Appl Chem

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“…The presented data empasizd that, molecular modeling show the ability to provide important physical, chemical and biological data for many systems and structures [40][41][42][43][44][45].…”

Section: Qsar Descriptorsmentioning

confidence: 62%

Effect of nano metal oxides on heme molecule: molecular and biomolecular approaches

2019

Biointerface Res Appl Chem

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Interaction of components of living cells with various nanomaterials in the gas phase has been one of extensive concern since they become intensively utilized in various life aspects. This work is carried out to investigate the interaction between heme molecule, as the main component of hemoglobin, with several familiar and non-familiar divalent structures such as O2, CO2, CO, MgO, CoO, NiO, CuO and ZnO. Geometry optimization processes as well as QSAR descriptors are conducted using semiemprical quantum mechanical calculations at PM6 level. Results illustrate that adsorbing O2 and CO on heme lowers their TDM helping heme in performing its transportation function and not interacting with other species. On the other hand, when CoO and ZnO interacting with heme the TDM of the resultant structures increase greatly reflecting high reactivity which may interact with other species more than performing its function. Therefore, interacting species other than O2 may disturb the transportation function of heme structure. QSAR data of IP regarding interaction of O2 with heme ensure the TDM result that reflects lowering its activity. IP of H-CO adsorbed is the lowest indicating high reactivity while those of H-O2, H-CO2, H-MgO and H-NiO in the complex form are the highest values indicating that it is difficult to form a complex structure with them. Therefore, heme interactions with structures rather than O2 and CO2 affects negatively its function as gas transporter.

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“…The quantitative content of reconstructive monosaccharides (Table 3) in the investigated extract varies and is determined by the content in the raw material and the reproducibility of the selected extract technology. Determination of amino acids in the obtained extract of creeping thyme was also performed by spectrophotometry in the visible spectral region using the well-known and used photometric reaction of the formation of a colored compound of amino acids with ninhydrin (Table 4) [14][15][16]. Therefore, acidsrosmarinic, caffeic, chlorogenic and flavonoids -luteolin-7-Oglucoside, rutin, and luteolin, as well as the unidentified composition of luteolin glucoside, as the identity markers of a dense extract of creeping thyme, the presence of which zones on the chromatogram of the investigated object will allow it to be objectively identified [11].…”

Section: Resultsmentioning

confidence: 99%

Development of Methods of Analysis of Biological Active Substances for Standardization of Dense Extract of Creeping Thyme

2020

Lett Appl NanoBioSci

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Pharmaceutical development of mucolytic agent with dense extract of creeping thyme and essential oil of thyme involves obtaining a dense thyme extract of creeping, that is, choosing of optimal conditions that will allow in a short time to obtain a dense extract enriched with the main biological active substances (BAS) - which is a resultant extract and finished drug. Since in the analysis of creeping thyme herb in order to standardize this raw material as a quality index, among others, we chose the composition of flavonoids and hydroxycinnamic acids and the quantitative content of flavonoids, then it is appropriate to study the qualitative and quantitative composition of these bioactive substances and in the obtained extract. The aim of our work was to develop methods of analysis of BAS for the standardization of dense extract of creeping thyme; Identification and determination of the quantitative content of the analyzed biological active substances in herbal medicinal products and their respective extracts were carried out using modern sensitive and selective methods of analysis (thin-layer chromatography, differential spectrophotometry); As a result of TLC, the presence of fructose, glucose, arabinose, xylose, and rhamnose were found in the dense creeping thyme extract. According to the ratio of the size and intensity of staining on the chromatograms, it has been concluded that the predominant monosaccharide is fructose, and from the reducing monosaccharides - glucose, which will allow them to choose markers of the quality of the test extract. We also identified tyrosine, alanine, leucine, glycine, glutamic and aspartic acids at the levels of the respective zones on the chromatogram of the comparison solution. Chromatographic studies of a dense extract of creeping thyme by the thin-layer chromatography method have allowed identifying phenol carboxylic acids – rosmarinic (main representative), caffeic and chlorogenic; flavonoids – luteolin-7-O-glucoside, apigenin-7-O-glucoside, luteolin, apigenin, and rutin. Two acids were not identified, small quantities of which are found in the upper part of a chromatogram and of the unidentified structure of luteolin glucoside, which, by size and intensity of fluorescence, are not the main representative of flavonoids in the extract. Based on the literature, this representative of flavonoids may be Luteolin-7-O-di or triglycoside; Qualitative composition of a dense extract of creeping thyme herb in BAS groups – flavonoids, amino acids, polysaccharides has been studied. In order to standardize the extract, identification markers from phenolic compounds – luteolin-7-O-glucoside, luteolin, rutin, chlorogenic, rosmarinic, and caffeic acids, luteolin glycoside of unknown composition has been proposed. The quantitative content of flavonoids, amino acids, and reconstructive monosaccharides in the dense extract has been investigated. The correlation of content of the main BAS groups for dense extract indicates that the selected conditions for transferring the liquid extract to the dense are correct. When standardizing the dense extract of creeping thyme by the flavonoid content is proposed to be at least 2.5% in terms of apigenin.

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On the molecular modeling analyses of sodium carboxymethyl cellulose treated with acetic acid

Cited by 7 publications

References 19 publications

Analytical and computational study of three coptic icons in Saint Mercurius Monastery, Egypt

Analytical and computational study of three coptic icons in Saint Mercurius Monastery, Egypt

Effect of nano metal oxides on heme molecule: molecular and biomolecular approaches

Development of Methods of Analysis of Biological Active Substances for Standardization of Dense Extract of Creeping Thyme

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