Objective: To investigate the effect of temperature and pressure on supercritical CO2 extraction of Triognella foenum graecum Linn seeds, to determine the optimal condition which leads to highest ...percentage of the accumulative yield and revealing the chemical composition of supercritical CO2 extract.Methods: Temperatures in the range of 40–60C and pressures in the range of 10–25 MPa were used. FTIR and GC–MS analysis were used to detect the bioactive compounds present in the extract. The broth dilution method and slope method were used to evaluate the anti-microbial and anti-tuberculosis activities and the in vitro anti-malarial assay was carried out according to the micro assay protocol of Rieckmann and his coworkers.Results: The temperature was more affected than the pressure on the extraction performance and the highest yield of the extract（3.111%） was attained at 60C and 10 MPa.FTIR and GC–MS showed that the chemical composition of the extract included conjugated linoleic acid methyl ester as the major active principle（with concentration of72.28%）, followed by saturated fatty acid methyl esters（16.03%）, steroids（8.09%） and organic siloxane compound（3.61%）. The extract showed moderate anti-bacterial activity with MIC values 100, 250, 125 mg/m L towards Escherichia coli, Staphylococcus aureus and Streptococcus pyogenus respectively. It exhibited high inhibition effect towards the fungi Candida albican with MFC value（250 mg/m L）. The extract had low antituberculosis activity with MIC value（100 mg/m L） and comparable MIC value（0.29 mg/m L） towards Plasmodium flaciparum.Conclusions: Supercritical CO2 extraction as alternate and green technology is performed successfully to extract the bioactive compounds from the seeds of T. foenum graecum Linn and it is concluded that this extract can be used as an alternate source of synthetic anti-biotic drugs.
This work evaluates the
antioxidant and antidiabetic activities of two metformin hydrochloride-based Schiff bases. Moreover, the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) ...assay was used to examine the
cytotoxic effects of HL1 and HL2 on the A549 lung cancer cell line. The two Schiff bases that have been previously synthesized by using two effective, green techniques, namely stirring and microwave-assisted, are
-dimethyl-
′-(
)-(2-nitrophenyl) methylidene imidodicarbonimidic diamide and
-dimethyl-
′-(
)-(4-nitrophenyl) methylidene imidodicarbonimidic diamide, indicated by HL1 and HL2, respectively. Studies of antidiabetic efficacy using alpha-amylase revealed that HL2 has a higher inhibition than HL1, but the results on sucrase enzyme showed that HL1 had the highest inhibitory action, whereas the outcome of the antioxidant test with the 2,2-diphenyl-1-picrylhydrazyl assay demonstrated that HL2 was the most effective antioxidant, followed by ascorbic acid and HL1. In the MTT assay, HL1 had the best result, with an IC
value of 57.13 µg/mL compared to HL2 with an IC
value of 76.83 µg/mL. It was observed that HL1 was the most effective against the human lung cancer cell line A459. The findings were supported by computational and pharmacokinetic studies (SwissADME). Based on empirical and computational studies, we suggest that HL1 and HL2 are promising candidates as antioxidants and antidiabetics after being examined
A series of novel compounds, mono-5-isoxazolidines, and bis (5-isoxazolidines) derivatives, were prepared as bicycloadducts. The new series of isoxazolidines were designed and synthesized via ...1,3-dipolar cycloaddition reaction of nitrones with 3,9-Divinyl-2,4,8,10-tetra oxaspiro (5-5) undecane in the context of new antimicrobial and antioxidant drugs discovery and were fully characterized by FT-IR, 13C-NMR, and 1H-NMR spectroscopy. The physicochemical properties of all the novel cycloadducts, like bioactivity score and lipophilicity, were predicted using calculative methods. Similarly, the pharmacokinetic properties such as metabolism, absorption, distribution, and excretion (ADME) were also predicted. Most of the tested compounds exhibited antimicrobial properties to varying degrees against various bacterial species, including the Gram-negative bacteria Pseudomonas aeruginosa and Escherichia coli, and the Gram-positive bacteria Streptococcus pyogenus and Staphylococcus aureus, Antifungal properties were also observed against the tested fungi like Candida albicans, Aspergillus niger, and Aspergillus clavatus. The activity data exhibited that most compounds have high activity as compared to the standard drugs. In the range of graded doses, the results of some selected compounds revealed that some are high antioxidants while others are moderate or weak antioxidants. As evidenced by the molecular docking studies, the synthesized compounds showed good binding mode better than a standard drug, against the protein of a Pantothenate Synthetase enzyme (PDB-2X3F).
Isoxazolidines; Bicycloadducts; Nitrones; 1,3-Dipolar cycloaddition reaction.; Drug-likeness; Docking study.
(Z)-N′-(4-methoxybenzylidene)benzohydrazide (HL) and its Ni(II) complex (Ni(II)-2L) were synthesized using eco-friendly protocols. The single X-ray crystal structure of Ni(II)-2L was solved. ...Moreover, the structural properties were evaluated using Fourier transform infrared, proton nuclear magnetic resonance, mass, and Ultraviolet/Visible spectroscopy. The diamagnetic and thermal stability were assessed using magnetic susceptibility and thermogravimetric analysis, respectively. The biological activities of both HL and Ni(II)-2L (62.5–1000 μg/mL) against Gram-positive (Staphylococcus aureus and Streptococcus pyogenes) and Gram-negative (Escherichia coli and Pseudomonas aeruginosa) bacterial and fungal (Candida albicans, Aspergillus niger, and Aspergillus clavatus) species were studied using the minimum inhibitory concentration (MIC) tests method in reference to Gentamycin and Nystatin standard drugs, respectively. The results revealed an affordable, environmentally friendly, and efficient synthetic method of HL using water as a green solvent. The Ni(II)-2L complex crystallized in a distorted square planar, P21/n space group, and one Ni(II) to two bidentate negatively charged ligand ratio. The analysis of biological activity revealed higher activity of the complex against S. aureus and S. pyogenes (bacteria) and A. niger and A. clavatus (fungi) compared to the ligand. However, the highest activity was at a MIC of 62.5 μg/mL for the complex against S. pyogenes and for the ligand against E. coli. Therefore, both HL and Ni(II)-2L could be promising potential antimicrobials and their selective activity could be an additional benefit of these bioactive materials.
This study sought to assess the heavy metal content, phytochemical composition, antibacterial activity, and absorption, distribution, metabolism, and excretion (ADME) properties of
L. tree. The heavy ...metal content of the plant roots was determined using inductively coupled plasma-mass spectrometry technique, and it was found that only Cr, Mn, Fe, and Ni concentrations were above the permissible limits for edible plants. Gas chromatography-mass spectrometry analysis identified 11 phytochemicals in the aqueous extract of the plant. Both
and
confirmed the extract’s antibacterial efficacy. The aqueous extract showed significant antibacterial activity, with minimal inhibition concentration values of 125 µg/mL against
,
, and
. Among the 11 identified compounds, 1,8-Dioxa-5-thiaoctane,8-(9-borabicyclo3,3,1non-9-yl)-3-(9 borabicyclo3,3,1non-9-yloxy)-1-phenyl- showed the highest docking score (−8.31 kcal/mol) when docked into the active site of
MenB protein (PDB id: 3t88). It formed four hydrogen bonds with GLY86, GLY85, GLY132, and GLY133. Furthermore, the identified compounds were analyzed for ADME properties, most of them showed very good pharmacokinetic properties and did not violate Lipinski’s Rule of Five. Additional research is required to determine the medicinal potential of the compounds that have antibacterial activity.
In order to address the challenges associated with antibiotic resistance by bacteria, two new complexes, Ni(II) and Zn(II), have been synthesized using the conventional method based on Schiff base ...ligand (E)-2-((5-bromothiazol-2-yl) imino) methyl) phenol. The Schiff base ligand (HL) was synthesized using salicylaldehyde and 5-(4-bromophenyl)thiazol-2-amine in both traditional and efficient, ecologically friendly, microwave-assisted procedures. The ligand and its complexes were evaluated by elemental analyses, FTIR spectroscopy, UV-Vis spectroscopy, nuclear magnetic resonance (NMR), thermogravimetric analysis (TGA) and magnetic susceptibility. The ligand and its complexes were tested for antibacterial activity against three Gram-positive bacteria (Staphylococcus aureus ATCC 25923, Methicillin-resistant Staphylococcus aureus ATCC 43300 and Enterococcus faecalis ATCC 29212) and three Gram-negative bacteria (Pseudomonas aeruginosa ATCC 27853, Escherichia coli ATCC 25922 and Klebsiella pneumoniae ATCC 700603). The findings demonstrate the potent activity of the ligand and its complexes against selective bacteria but the Ni(II) complex with MIC values ranging from 1.95 to 7.81 µg/mL outperformed all other compounds, including the widely used antibiotic Streptomycin. Furthermore, the docking study provided evidence supporting the validity of the antimicrobial results, since the Ni complex showed superior binding affinity against to E. coli NAD synthetase, which had a docking score (−7.61 kcal/mol).
•Two novels open-chain–sugar nitrones were designed, synthesized, and isolated.•Novel biologically active N-Sugar-derived isoxazolidines derivatives have been synthesized, characterized.•The ...synthesized compounds were assessed for their antimicrobial activity using the disk diffusion method.•Characteristics druglikeness and pharmacokinetic have been predicted by ADMET predictive.•Molecular docking analysis and binding mode were carried out to examine the binding interactions of the most active analogues with the DNA gyrase enzyme (PDB id 1KZN).
Novel biologically active N-Sugar-derived isoxazolidines derivatives (2a, 2b, 3a, 3b) have been synthesized diastereospecifically by 1,3-dipolar cycloaddition reaction of nitrones (a, b) with maleimide and maleic acid. Nitrones were prepared in a pure form as chiral open-chain sugar-derived nitrones in an effort to explore a new type of antimicrobial agents. FTIR, 1H NMR, and 13C NMR spectrometric analysis characterized the structures of the compounds. The synthesized compounds were examined for their antimicrobial activity using the disk diffusion method against Gram-negative bacteria Escherichia coli; the Gram-positive bacteria staphylococcus aureus and against pathogenic fungi Candida albicans and Microsporum gypseum. Isoxazolidines (3a, 2a, 3b) proved to have strong antimicrobial activity compared to the standard drugs, as well as Drug-likeness and pharmacokinetic characteristics were predicted. Pharmacokinetic studies indicated that most derivatives exhibit acceptable predictive ADME properties and excellent fit with the Lipinski rules. Molecular docking was used to examine the binding interactions of the most active analogues with the active site of the DNA gyrase enzyme (PDB id 1KZN). Results showed that the enhanced activity of compounds (3a, 3b, 2a) exhibited stronger docking scores binding to the active site than the Nitrofurazone (standard drug). These findings suggest that analogues (3a, 3b) can be used as the best candidates for designing and discovering novel antimicrobial agents.
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•Zr(IV), Hg(II) and U(VI) complexes of albendazole.•Spectrophotometry determination of Zr(IV), Hg(II) and U(VI) as albendazole complexes in many samples.•The microbial and molecular ...docking studies.
Spectrophotometry was used to determine trace amounts of Zirconium(IV), Mercury(II) and Uranium(VI) in environmental, biological, pharmaceutical and industrial samples. The determination depend on the complexation reactions between albendazole reagent and metal ions Zr(IV), Hg(II) and U(VI) at 555 nm, 485 nm and 510 nm, respectively. The experimental conditions were explored to reach the optimum conditions for albendazole-metal ions interaction, including detection of a suitable wavelength, medium (pH), reagent concentration, surfactants effect, reaction time and temperature. Under optimum conditions, the complexes displayed apparent molar absorptivities of 0.8350 × 104, 0.6210 × 104 and 0.7012 × 104 L mol−1 cm−1; Sandell’s sensitivity of 0.01092, 0.03230 and 0.03394 µg cm−2 and with linearity ranges of 1.0–120.0, 3.0–200.0 and 1.0–150.0 µg mL−1 for the developed methods, respectively. Furthermore, Elemental analysis, thermal analysis (TGA, DTG), IR, 1HNMR, spectroscopies, electrical molar conductivity and magnetic moment measurements were used to determine the structures and characteristics of the complexes. A careful examination of the IR spectra revealed that the ligand interacted with all of the metal ions described as a bidentate via the oxygen of the carbonyl of the ester moiety and the nitrogen atom of the heterocyclic CN group. An octahedral geometry for Zr(IV), Hg(II) and U(VI) complexes has been postulated based on magnetic and electronic spectrum data. The band gap values indicated that these complexes were semi-conductors and belong to the same class of extremely effective solar materials. The albendazole ligand and its complexes have been biologically tested against a variety of bacterial and fungal strains, and molecular docking studies have been conducted to evaluate the optimal binding site and its inhibitory action.
Synthesis, characterization, and photovoltaic properties of three new hemicyanine sensitizers based benzothiazole-indoline (HC-TH, HC-IND1 and HC-IND2) were tested in DSSC with TiO2 film. These ...sensitizers have a higher molar absorption coefficient, and thus have better light harvesting properties. Electrochemical, theoretical, and spectroscopic methods were used to calculate energy levels of the dye molecules both in the excited state and in the ground state. The results obtained from the spectroscopy and Tafel studies show a marked increase in overall photoelectro-chemical cell output with Br-substitute at p-position in the hemicyanine sensitizer. Interestingly, HC-IND2 showed absorption of UV–Vis at a longer wavelength than HC-IND1 and HC-TH. This structural feature, as well as optical properties, would result in an improved efficiency of DSSC with a better photovoltaic output (4.01%) solar to electricity conversion efficiency compared to HC-IND1 and HC-TH.
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•Three novel hemicyanine sensitizers based benzothiazole-indoline (HC-TH, HC-IND1 and HC-IND2) were tested in DSSC with TiO2 film.•HC-IND2- based DSSC exhibited a higher η of 4.01% than that of HC-IND1 and HC-TH, which reached 55.3% of the N719-based DSSC (7.25%).
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