scholarly journals Comparative study of DFT, AM1, and PM3 optimization methods modeling new psychotropic amphetamines

2021 ◽  
Vol 44 (1) ◽  
pp. 30-33
Author(s):  
Adelina Ion ◽  
Mirela Praisler ◽  
Steluta Gosav
Keyword(s):  
Comparative Study ◽  
Drugs Of Abuse ◽  
Chemical Characterization ◽  
Optimization Methods ◽  
Molecular Structures ◽  
Structure Property ◽  
Physico Chemical ◽  
Chemical Descriptors ◽  
New Compounds

In order to improve the determination of physico-chemical descriptors of organic substances, it is necessary to optimize the computational representations of their molecular structures. The computerized estimation of these descriptors is especially useful in the case of drugs of abuse, as clinical studies are not recommended for new compounds belonging to classes known to have a high toxicity. The optimization of molecular structures allows the improvement of the accuracy in determining the physico-chemical descriptors and consequently of the associated quantitative structure - property or structure - activity relationships (QSAR). We are presenting a comparative study regarding the effect of the AM1, PM3, and DFT optimization methods, which were applied in the case of a series of new psychotropic amphetamines for their physico-chemical characterization based on molecular descriptors.

scholarly journals Molecular descriptors – an useful tool for assessing the physico-chemical properties of hallucinogenic drugs of abuse

2021 ◽  
Vol 44 (1) ◽  
pp. 26-29
Author(s):  
Adelina Ion ◽  
Mirela Praisler ◽  
Steluta Gosav
Keyword(s):  
Drugs Of Abuse ◽  
Molecular Descriptors ◽  
Chemical Properties ◽  
Designer Drugs ◽  
Chemical Information ◽  
Pharmaceutical Sciences ◽  
Unknown Compound ◽  
Hallucinogenic Drugs ◽  
Physico Chemical

Molecular descriptors play a fundamental role in chemistry and pharmaceutical sciences, being defined as a way to transform molecules into a set of numbers, allowing the mathematical assessment of the chemical information characterizing a molecule. This study presents the usefulness of molecular descriptors for the determination of physico-chemical properties of a series of new hallucinogenic amphetamines. Molecular descriptors of these compounds was performed with the Dragon 5.5 software. The chemometric processing of the information allowed the determination of structural correlations (similarities) between this class of designer drugs and an unknown compound.

scholarly journals Synthesis, In Silico and In Vitro Evaluation of Antimicrobial and Toxicity Features of New 4-[(4-Chlorophenyl)sulfonyl]benzoic Acid Derivatives

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 5107
Author(s):  
Theodora-Venera Apostol ◽  
Mariana Carmen Chifiriuc ◽  
Constantin Draghici ◽  
Laura-Ileana Socea ◽  
Luminita Gabriela Marutescu ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
In Silico ◽  
Chemical Characterization ◽  
Phenyl Group ◽  
Bacterial Strains ◽  
Benzoic Acid Derivatives ◽  
Physico Chemical ◽  
In Silico Studies ◽  
New Compounds

The multi-step synthesis, physico-chemical characterization, and biological activity of novel valine-derived compounds, i.e., N-acyl-α-amino acids, 1,3-oxazol-5(4H)-ones, N-acyl-α-amino ketones, and 1,3-oxazoles derivatives, bearing a 4-[(4-chlorophenyl)sulfonyl]phenyl moiety are reported here. The structures of the newly synthesized compounds were confirmed by spectral (UV-Vis, FT-IR, MS, 1H- and 13C-NMR) data and elemental analysis results, and their purity was determined by RP-HPLC. The new compounds were assessed for their antimicrobial activity and toxicity to aquatic crustacean Daphnia magna. Also, in silico studies regarding their potential mechanism of action and toxicity were performed. The antimicrobial evaluation revealed that the 2-{4-[(4-chlorophenyl)sulfonyl]benzamido}-3-methylbutanoic acid and the corresponding 1,3-oxazol-5(4H)-one exhibited antimicrobial activity against Gram-positive bacterial strains and the new 1,3-oxazole containing a phenyl group at 5-position against the C. albicans strain.

scholarly journals Use of fibres obtained from the cashew (Anacardium ocidentale, L) and guava (Psidium guayava) fruits for enrichment of food products

2005 ◽  
Vol 48 (spe) ◽  
pp. 143-150 ◽  
Author(s):  
Maria de Fátima O. Matias ◽  
Edson Leandro de Oliveira ◽  
Eduardo Gertrudes ◽  
Margarida Maria dos Anjos Magalhães
Keyword(s):  
Chemical Characterization ◽  
Soluble Solids ◽  
High Rate ◽  
Drying Process ◽  
Granulometric Analysis ◽  
Physico Chemical ◽  
Sensorial Attributes ◽  
Yeasts And Molds ◽  
Microbiological Analyses

With the purpose of using the cashew and guava dried bagasse for enrichment of cookies, a study of drying process was done. The physico- chemical characterization included the determination of pH, soluble solids, total acidity, protein, lipids, fiber, ash, moisture and total and reducing sugars. Total coli forms, yeasts and molds counting were the microbiological analyses conducted. Enriched cookies were prepared by adding 5, 10 and 15% (of total weight) of dry residues of cashew and guava. Appearance, color, odor, taste and texture were the sensorial attributes evaluated for the enriched and non-enriched cookies. The granulometric analysis defined that more adequate particle to add were between 65 and 100 mesh. The enriched cookies with cashew and guava fibers in 10% e 5%, respectively, showed a high rate of acceptability in relation to flavor.

scholarly journals PRELIMINARY ASSESSMENT OF Cd, Cr, Ni, Pb AND Zn LEVELS IN MANGROVE SEDIMENTS OF SACO DO MAMANGUÁ (ILHA GRANDE BAY, RJ)

2013 ◽  
Vol 12 (24) ◽  
pp. 8-14
Author(s):  
Alexandre Andrade CERQUEIRA ◽  
Monica Regina da Costa MARQUES ◽  
Paulo Sérgio Alves SOUZA ◽  
Mario Luiz Gomes SOARES ◽  
Daniel Vidal PEREZ
Keyword(s):  
Heavy Metals ◽  
Sediment Quality ◽  
Chemical Characterization ◽  
Absorption Spectrometry ◽  
Mangrove Sediments ◽  
Aqua Regia ◽  
Physico Chemical ◽  
Environmental Agencies ◽  
Janeiro State

Saco do Mamanguá” is located in Ilha Grande Bay, west coast Rio de Janeiro State and suffers intense pressure degradation, mainly by speculation to build "resorts". The region is extremely vulnerable, given that there are in the region of Ilha Grande bay potentially polluting enterprises, such as mangroves. Samples of surface sediments were collected in “Saco do Mamanguá”. In this region, samples were collected at five sampling points parallel to the shoreline at a distance of approximately 10 m between them. Subsequently dried, sieved and analyzed for physico-chemical characterization and determination of heavy metals: Cd, Cr, Ni, Pb and Zn after digestion with aqua regia assisted by microwave radiation. The metal concentrations were determined by atomic absorption spectrometry with flame. The results showed that the sediments in “Saco do Mamanguá” mangrove presents average levels of Cd, Ni and Pb above the established as criteria for sediment quality by environmental agencies from Canadia and United States of America, demonstrating its vulnerability to contaminants of heavy metals existing in the Bay of Ilha Grande.

scholarly journals Physico-Chemical Characterization and Microbial Studies of Muscle Lipid of Liner Silver Grunter (Pomadasys hasta) of the Bay of Bengal

2016 ◽  
Vol 58 ◽  
pp. 60-69
Author(s):  
Farjana Jahan ◽  
Mohammad Helal Uddin ◽  
Sreebash C. Bhattacharjee
Keyword(s):  
Methyl Esters ◽  
Chemical Properties ◽  
Chemical Characterization ◽  
Fats And Oils ◽  
Ash Content ◽  
Muscle Lipid ◽  
Physico Chemical ◽  
Lipid Sample ◽  
Liquid Chromatographic

Lipid was extracted from the lipid containing muscle of Liner silver grunter (Pomadasys hasta) by solvent extraction and then purified by standard method. The physico-chemical properties of lipid sample were determined and compared with those of other standard fats and oils. Fatty acid composition of the lipid sample was investigated by Thin Layer Chromatographic (TLC) examination. Gas Liquid Chromatographic (GLC) examination was performed by the methyl esters mixture prepared from the lipid sample. The de-oiled muscle of the fish was studied for the determination of ash content, fiber content, moisture content and protein content. The lipid containing selected muscle was analyzed quantitatively for the determination of percentages of protein, cholesterol and minerals (N, P, K, Ca, and Na). The lipid containing muscle was also analyzed for the determination of the amount of eleven metals by using Atomic Absorption Spectrophotometric method. The lipid sample was evaluated by microbial activity (bacterial activity against nine bacteria and fungal activity against seven fungi).

scholarly journals Determination of D and z values for Salmonella Typhimurium inoculated in an egg-based pastry

2020 ◽  
Vol 23 ◽  
Author(s):  
Márcio Moura-Alves ◽  
Carolina Machado ◽  
Cristina Saraiva ◽  
José A. Silva
Keyword(s):  
Salmonella Typhimurium ◽  
Chemical Characterization ◽  
Thermal Treatments ◽  
Salmonella Spp ◽  
E Coli ◽  
Physico Chemical ◽  
Egg Yolks ◽  
D Values ◽  
And Staphylococcus Aureus

Abstract Eggs, often used in pastry products, are one of the major transmission vehicles of Salmonella. The main purpose of this study was to evaluate Salmonella Typhimurium thermal resistance, by D and z values determination, in a traditional Portuguese egg-based pastry and its microbial and physical-chemical characterization. Salmonella Typhimurium ATCC 14028 (OXOID C6000L) (Ca. 1.33×108 cfu g-1) was inoculated in a liquid batter consisting of 8 whole eggs, 7 egg yolks, 280 g of wheat flour and 250 g of sugar. D and z values determinations were performed after applying a water bath to vacuum-packed samples of liquid batter (5 g), following thermal treatments: 52 °C (45, 90, 135, 180 and 225 min); 55 °C (15, 30, 45, 60, 70 and 80 min); 58 °C (5, 10, 15, 20, 25 and 30 min) and 61 °C (1, 2, 3, 4 and 5 min). Physico-chemical (aw, pH, moisture, sugar, ashes, protein and free fat) and microbiological determinations (mesophilic microorganisms, psychrotrophic, molds and yeasts, Enterobacteriacea, E. coli; Salmonella spp., Bacillus cereus, Listeria monocytogenes and Staphylococcus aureus) were also conducted in raw liquid batter. It was possible to investigate different combinations of time and temperature for Salmonella Typhimurium inactivation, compared to other studies on egg-based batter, often used to make pastry products. Liquid batter aw before inoculation was 0.94 and pH 7.26. The D values were obtained 53.19 min, 20.45 min, 6.95 min and 1.60 min, at 52 °C, 55 °C, 58 °C e 61 °C, respectively. From the calculated D values, the corresponding z value was 5.96 °C.

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