Protein IDO1 (indoleamine 2,3-dioxygenase) occupies a critical position in the regulation of the immune system and is involved in cancer progression and the development of immune diseases. Being a therapeutic target for such critical diseases, we aimed to investigate the IDO1 inhibition activity of thirty-nine triazole derivatives using a quantitative structure-activity relationship. The dataset was under principal component analysis, multiple linear regression, and multiple non-linear regression from which two models were generated. The best 2D-QSAR model was generated using linear regression, demonstrating a determination coefficient of R2=0.680, a good acceptable internal cross-validated coefficient of R2cv=0.700, an error of MSE=0.074, and a good predictive potential of R2test=0.809. The QSAR model was further investigated using the applicability domain, which showed that all molecules were within the applicability domain, hence the absence of an outlier. Overall, the obtained results provide a reliable and highly predictive model for the design and prediction of new IDO1 inhibitors thereby influencing cancer progression and autoimmune disease development.

Buckminsterfullerene fragments are interesting to use in hydrogen adsorption because of the suitable properties possessed by their concave structure. In the present paper, adsorption of hydrogen on the bowl-shaped corannulene and its derivatives is investigated. Both electron donor and electron acceptor are explored in the substitution and 28 derivatives are generated. DFT calculations are performed by means of WB97XD functional. The substitution number and the substitution nature of corannulene derivatives are analyzed through results based on several parameters. Besides bowl depth and equilibrium distance, also charge distribution and some reactivity indices, based on MEDT, are reported. Results show that a newly created charge distribution contributes to a better binding process.

In this research, new azochalcone derivatives (6, 7) were synthesized by using three methods: the first one is diazotization - coupling method of different aromatic amines (sulfanilic acid, 2-aminopyridine) with chalcone (5), the second, aldol condensation method of azoaryl hydroxyacetophenone compounds with 4-dimethylamino benzaldehyde in presence of sodium hydroxide as a catalyst, the last one is method of aldol condensation of azoaryl hydroxyacetophenone compounds with 4-dimethylaminobenzaldehyde in presence of piperidine as an organic catalyst. The yield was the best by using the aldol condensation method with sodium hydroxide as a catalyst. New azoflavone derivatives (8, 9) with good yields (78-84 %) were also synthesized by performing cyclization reactions of azochalcone derivatives using iodine in dimethyl sulfoxide. The identity of the new compounds was determined using spectroscopic methods (FT-IR, 13C-NMR, 1H-NMR).

In the present work, a new protocol was developed for the synthesis of 2,4,5-triaryl imidazoles via three component condensation of aryl aldehyde, benzil and ammonium acetate in the presence of 1-butyl-3-methyl-imidazolium hexafluoro phosphate ([BMIM][PF6]) as a catalyst under reflux in ethanol. The present protocol has many beneficial advantages such as excellent yields, easy workup procedure, green catalyst and purification of the targeted molecules without the use of column chromatography which increases the green chemistry value of the present work.

Quality and safety of drugs are essential for effective therapeutic performance. Impurities can compromise the quality and safety of drugs, and they can arise during various stages of the development, production, storage and even transportation process. Therefore, detecting and measuring the number of impurities with high accuracy in drugs is necessary to ensure the quality and safety of drugs and to reduce the risks associated with taking them. Detecting and measuring impurities in drugs require advanced analytical techniques. The review highpoints a variety of analytical chemistry techniques include spectrophotometric and chromatographic methods in addition to some electrochemistry methods that have been applied for determination of certain drugs such as Ciprofloxacin, Metronidazole, Hydroxychloroquine and Cefotaxime in their pure form, combined form with other drugs, combined form with degradation products, and in biological fluids.

Knowledge of pesticide adsorption characteristics is essential to predict their behavior in soil. The adsorption equilibrium isotherms of two insecticides chlorantraniliprole (CAP) and dinotefuran (DNF) on two common Egyptian soil types, clay loam and sandy loam were studied and modeled. To predict the adsorption isotherms and to determine the adsorption parameters, ten isotherm models: Langmuir (five linear forms), Freundlich, Temkin, Dubinin-Radushkevich, Elovick, Fowler-Guggenheim, Kiselev, Jovanoic, Harkins-Jura, and Halsey were applied on experimental data. The results revealed that the adsorption isotherm models fitted the data in the order of Halsey > Freundlich > Jovanoic > Langmuir isotherme. The models of Harkins-Jura, Elovich, Temkin, and Fowler-Guggenheim are not applicable to predict the adsorption isotherms of the tested insecticides. In order to determine the best-fit isotherm, the correlation coefficient (R2), comparing the experimental (exp) and calculated (cal) adsorption data, and a normalized standard deviation (Δg%) were used to evaluate the data. Therefore, the isotherm models Halsey and Freundlich could be used to predict the adsorption characteristics of CAP and DNF in the common Egyptian soil types, clay loam and sandy loam. Consequently, the mathematical models Halsey, Freundlich, and Jovanoic can describe the fate of CAP and DNF and can be used to control Egyptian soil contamination.

This study investigated the antimicrobial potential and structural characteristics of Fe-Ag-V nanoparticles synthesized from Psidium guajava leaves extract. The nanoparticles demonstrate significant antimicrobial efficacy against bacterial strains, including Staphylococcus aureus, Escherichia coli, Klebsiella pneumoniae, and Bacillus cereus, with low Minimum Inhibitory Concentration (MIC) and Minimum Bactericidal Concentration (MBC) values. Synthesized eco-consciously, they offer promise in combating infections while supporting sustainability goals. Structural analysis via X-ray diffraction (XRD) and Dynamic Light Scattering (DLS) confirms their face-centered cubic (FCC) crystal structure and rod-like morphology with internal pores, suggesting diverse applications. DLS revealed an average particle diameter of approximately 94.59 nm, enhancing reactivity in catalysis and drug delivery. This study emphasizes the antimicrobial efficacy and structural attributes of Psidium guajava Extract-Derived Fe-Ag-V nanoparticles, suggesting their potential across scientific disciplines, from medicine to materials science, for combating infectious diseases sustainably.

Synthesis of the new metal complexes, by allowing the condensation of Ligand, HL, (E)-N'-(2-hydroxy-5-methoxybenzylidene)-4-methyl-1,2,3-thiadiazole-5-carbohydrazide (3) with some transition metals. Here an attempt is also made to compare reported conventional methods with microwave irradiation for synthesized compounds. Spectroscopic technique, IR, ¹H-NMR, C¹³NMR, elemental analysis and TGA-DTA were used to characterize synthesized ligands and their complexes. The metal complexes were also evaluated for in vitro antimicrobial screening.

A sequence of thioxotetrahydropyrimidenes derivatives, N-(4-chloro/methoxyphenyl)-3-formyl-6-methyl-4-aryl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamides (4a-l) were synthesized by the formylation of N-(4-chloro/methoxyphenyl)-6-methyl-4-aryl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamides (3a-l) by dry dimethyl formamide (DMF) and phosphorous oxychloride at room temperature. Formerly, compounds (3a-l) were synthesized by the condensation of N-(4-chloro/methoxyphenyl)-3-oxobutanamide (1), various aromatic aldehydes (2a-f) and thiourea with catalytic amount of concentrated hydrochloric acid under reflux temperature. The structures of the synthesized various thioxotetrahydropyrimidenes have been characterized by using elemental analysis, Infrared, ¹H-NMR, ¹³C-NMR spectroscopy and further supported by Mass spectroscopy. All the products have been screened for their in-vitro biological assay like antibacterial activity towards Gram-positive and Gram-negative bacterial strains and antifungal activity towards Aspergillus niger at a concentration of 40 µg/ml. It was showing that the compounds 4a, 4e, 4g, 4h, 4i and 4l displayed inspirational antibacterial and antifungal activity compared to the used reference standard.

3-aryl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazines were obtained with good yields (81-95%) via the heterocyclization reaction of 1-phenyl-2-((5-aryl-1,3,4-oxadiazole-2-yl)thio)ethane-1-ones in acetic acid. The physicochemical characteristics of the synthesized compounds were established, the structures were confirmed by the data of IR, ¹H and ¹³C NMR spectra, as well as the results of X-ray diffraction analysis. The cytotoxic, antibacterial and antifungal properties of these compounds were evaluated. In vitro screening results showed that compounds 8, 9 and 12 significantly inhibit (54-65%) the growth of HeLa, HBL-100 and CCRF-CEM cancer cell lines. It was found that the cytotoxicity of the synthesized compounds increases in the series of oxadiazoltiones (1-4) - S-derivatives (5-8) - triazolothiadiazines (9-12). Compounds 5-16 do not exhibit antimicrobial properties.