Antimicrobial flavonoid: in silico targeting Escherichia coli DNA gyrase adeptly.

A phytochemical investigation of Leucas aspera involved the isolation of flavones and steroids, along with triterpenoids. The identified chemical constituents were characterized as baicalein, baicalein-7-O-ß-D-glucuronide, lup-20(29)-ene-3α,23-diol, ß-sitosterol, and stigmasterol. Notably, baicalein (4) and baicalein-7-O-ß-D-glucuronide (5) demonstrated significant antimicrobial activity at a low minimum inhibitory concentration against Staphylococcus aureus, Pseudomonas fluorescens, and Escherichia coli. Meanwhile, lup-20(29)-ene-3α,23-diol, ß-sitosterol, and stigmasterol displayed moderate antimicrobial activity against all the screened microorganisms. Further analysis showed that baicalein-7-O-ß-D-glucuronide had a strong docking score of -5.78 kcal/mol, indicating its robust interaction with E. coli DNA gyrase, which aligns with the in vitro findings. Additionally, baicalein-7-O-ß-D-glucuronide exhibited in silico ADME (absorption, distribution, metabolites, and excretion) properties similar to those of tetracycline.

Antimicrobial Activity of Novel Ni(II) and Zn(II) Complexes with (E)-2-((5-Bromothiazol-2-yl)imino)methyl)phenol Ligand: Synthesis, Characterization and Molecular Docking Studies.

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).

Novel Hybrid Triazoline - Triazole Glycosides: Synthesis, Characterization, Antimicrobial Activity study via In Vitro, and In Silico Means.

Series of novel 1,2,3-triazole, and 1,2,3- triazoline glycosides (a-e) were efficiently synthesized starting from d-arabinose in an effort to synthesize a new type of hybrid molecules containing sugar azide. The key step involved is the introduction of a new group, ethylene glycol, to the anomeric site and protection of the hydroxyl groups with acetic anhydride. Following that, the acetyl group is converted into ethylene glycol to tosylate. Compound Azido ethyl-O-ß-d-arabinofuranoside 4 was synthesized with good yield by treating the derivative 3 with sodium azide, which displaced the tosylate 3 and replaced it with the azide group. The new glycosides were synthesized via a 1,3-dipolar cycloaddition reaction between the intermediate compound 4 and several alkenes and alkynes. The triazole and triazoline compounds were characterized by FT-IR, 1H NMR, 13C NMR, LC/MS-IT-TOF spectral, and C·H.N. analysis. The antimicrobial screening was assayed using the disc diffusion technique revealed moderate to high potential inhibitory values against three test microorganisms compared to standard drugs. Their pharmacokinetics evaluation also showed promising drug-likeness and ADME properties. Furthermore, density functional theory (DFT) was utilized to obtain the molecular geometry of the title compounds utilizing B3LYP/6-311G++ (d, p), molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs) through the investigation of HOMO and LUMO orbitals, and energy gap value. A lower energy gap value denotes that electrons can be transported more easily, indicating that molecule (b) is more reactive than other compounds. Molecular docking analysis revealed that all the designed triazole and triazoline glycosides interacted strongly inside the active site of the enzyme (PDB ID: 2Q85). and exhibits high docking scores, higher than the standard drug. The range of docking scores is -7.99 kcal/mol compound (a) to -7.42 kcal/mol compound (e).

Martynia annua safety and efficacy: heavy metal profile, in silico and in vitro approaches on antibacterial and antidiabetic activities.

Liquid Chromatography-Mass Spectrometry (LC-MS) analysis of methanol extract of Martynia annua seed revealed the presence of haploperozide and austricine. For safety, heavy metals content investigation of plant powder using the Inductively Coupled Plasma-Mass Spectrometry (ICP-MS) technique showed that the toxic metals (Pb: 2.07 mg/kg; Cd: 0.07 mg/kg; and As: 0.18 mg/kg) concentrations were found to be below the permissible limit. The extract demonstrated significant antibacterial activity against E. coli (MIC value 125 g/mL). Furthermore, it was effective in inhibiting both α-glucosidase and α-amylase enzymes with a high percentage and IC50 values were 42.28 ± 0.39 µg/mL and 34.11 ± 0.31 µg/mL, respectively. These findings were supported by a molecular docking study, some of the phytochemicals showed higher docking score values than references. However, Martynia annua seeds are safe to consume because they contain low levels of toxic heavy metals and possess antibacterial and anti-diabetic properties.

An integrative GC-MS and LC-MS metabolomics platform determination of the metabolite profile of Bombax ceiba L. root, and in silico & in vitro evaluation of its antibacterial & antidiabetic activities.

The Bombax ceiba L. tree is a member of the family Bombacaceae and the genus Bombax. Both Chinese and Indian traditional medicine have made extensive use of it in the treatment of sickness. Its chemical composition is still a mystery. B. ceiba roots methanol extract (BCRME) was analyzed by different chromatographic analytical techniques in order to identify its major chemical constituents. Twelve compounds and six compounds were identified from GC-MS and LC-MS analysis, respectively. This is the first report on the presence of lathodoratin, cedrene, 4H-1-benzopyran-4-one,8-[{dimethylamino} methyl]-7-methoxy-3-methyl-2-phenyl, asiatic acid, and (E)-2,4,4'-trihydroxylchalcone in B. ceiba roots. Methanol extract demonstrated noteworthy antibacterial activity against Staphylococcus aureus (MTCC96) (MIC: 100 µg/mL) compare to antibiotic ampicillin (MIC: 250 µg/mL) as well as the highest α-amylase inhibition (IC50=26.91 µg/mL) and α-glucosidase inhibition (IC50=21.21 µg/mL) effects, molecular docking study confirmed these findings, with some compounds having a very high docking score.

Design and synthesis of novel enantiopure Bis(5-Isoxazolidine) derivatives: insights into their antioxidant and antimicrobial potential via in silico drug-likeness, pharmacokinetic, medicinal chemistry properties, and molecular docking studies.

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).

Spectrophotometric determination of Zr(IV), Hg(II) and U(VI) in solution with their analytical applications: Structural characterization and molecular docking of the solid complexes.

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.

Supercritical carbon dioxide extraction of Triognella foenum graecum Linn seeds:Determination of bioactive compounds and pharmacological analysis

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 40-60℃ 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 60℃ 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 of 72.28％),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 μg/mL towards Escherichia coli,Staphylococcus aureus and Streptococcus pyogenus respectively.It exhibited high inhibition effect towards the fungi Candida albican with MFC value (250 μg/mL).The extract had low antituberculosis activity with MIC value (100 μg/mL) and comparable MIC value (0.29 μg/mL) towards Plasmodium flaciparurn.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.