Abstract: 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.

Abstract: 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.

Abstract: 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).

Abstract: 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.

Supplementary data PDF (4600 K)

Abstract: 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.

Abstract: 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.

Abstract: 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.

Abstract: 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.

Supplementary data PDF (4600 K)

Abstract: 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.

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Abstract: 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.

Supplementary data PDF (4600 K)

Abstract: Novel 2,4-disulfonylsubstituted 5-aminothiazoles were synthesized and their anticancer activity was assessed at a high dose (10 μM) against NCI 60 cancer cell lines. Compounds 24 and 25 showed the antiproliferative activity with mean growth inhibition about 66.0%. Replacing 4-hydroxypiperidine 24 with the more hydrophilic N-methyl piperazine 25 increased the number of sensitive cell lines while replacing these hydrophilic groups with lipophilic ones abolished the anticancer activity. The COMPARE analysis showed that the tested compounds had a moderate positive correlation with alkylating agents (CCNU and methyl CCNU) and with a purine nucleotide biosynthesis inhibitor analog (L-cysteine). The results indicate that the above mechanisms of antitumor action of standard compounds are not the main ones for the tested compounds due to the lack of a high correlation. The results of this study allow us to consider compounds 24 and 25 as a basis for their further functionalization to obtain more active compounds.

Abstract: This study focuses on the efficient synthesis of series of substituted 4-amino-6-(1H-benzimidazol-2-ylsulfanyl) benzene-1,3-dicarbonitrile derivatives synthesized from aldehydes, propanedinitrile, substituted thiols and catalyzed by ZnO nanoparticles (ZnONPs). All the synthesized compounds have been characterized using different spectroscopic techniques such as FT-IR, ¹H-NMR, C¹³-NMR and Mass. The compounds were evaluated for potential pharmacological applications, including antimicrobial, α-amylase inhibitory and anticancer activities. Computational calculations, DFT, in-silico molecular docking, and ADME-toxicologystudies were performed. ADMET studies indicated that all synthesized compounds adhered to Rule of five with good bioavailability. This research underscores the promising pharmacological prospects of the synthesized newbenzimidazole derivatives.

Abstract: NiO cellulose nanocomposite (NiO-CN) were synthesized by the precipitation method and characterized by X-Ray diffraction (XRD), Transmission Electron Microscope (TEM), Scanning Electron Microscope (SEM), Energy Dispersive X-ray (EDX) analysis, Fourier transform infrared (FTIR) measurements and UV–vis spectroscopy. The particles obtained have an average size of 20-30 nm as shown by TEM analysis. Fourier transform infrared (FTIR) measurements were carried out to identify the possible biomolecules responsible for the capping and stabilization of the nickel oxide nanoparticles synthesized by milk. The presence of elements in the nanoparticles was also analysed by Energy Dispersive X-ray (EDX) analysis. The results of EDX analysis show the weight percentages of C, O, Ni, and N-elements in the synthesized material were 41.65%, 52.49%, 3.81%, and 2.06%, respectively. Scanning Electron Microscope (SEM) has been used to assess the morphology of the nanoparticle. The effects of NiO-cellulose nanocomposite are screened for biological activities like, antibacterial activity was done by the Disc diffusion method. The bacterial organisms used in this study were Bacillus subtilis, Salmonela abony, Staphylococcus aureus and Escherichia coli. The observed inhibition zone for these microorganisms was found to be a minimum of 3.0 mm and a maximum of 22.0 mm. Moreover, This NiO-CN also decreases the 50% load of Leishmania donovani via MTT assay with 25µg/ml concentration after 72 hours incubation.

Abstract: Sulfated tungstate efficiently catalyzes the cyclodehydration of 1-(2-hydroxyphenyl)-3-aryl-1,3-propanediones to flavones under solvent-free conditions. Utilization of conventional heating, simple reaction conditions, short reaction time, ease of product isolation and purification makes this manipulation very interesting from an economic and environmental perspective. Under these conditions, twelve examples were obtained with good yields (85-94%).

Abstract: A famous cisplatin anticancer agent is one of the most widely used chemotherapeutics for treating several human solid tumors. Toxicity of the normal cell is a life-threatening issue that restricts the therapeutic potential of cisplatin complex as an anticancer drug. Even though every year thousands of cisplatin-based analogs have been prepared, screened, and reported, only very few compounds entered the medical trials. Hence, new research work is still sensible. In the last few years, many mononuclear and polynuclear platinum complexes have been considerably investigated, in vitro and in vivo studies evaluated, with some compounds demonstrating significant anticancer potential. In this review, various mono-metallic and poly-metallic platinum‐based complexes with various derivatives used as ligands that have anticancer potential are defined and numerous typical examples are discussed briefly. Present investigation, numerous mononuclear cisplatin derivatives exhibited greater anticancer potency than the parent cisplatin drug. However, polynuclear cisplatin derivatives showed much better anticancer activity than mononuclear cisplatin analogs against various cancer cell lines.

Abstract: The aim of this study was to investigate the modifications of the mechanical properties of polypropylene (PP) by incorporating elastomers, while considering the impact on its stiffness. Specifically, the research focused on determining the optimal loading of elastomer to achieve desirable properties and exploring the influence of these processes on the morphology and mechanical behavior of the prepared blends. Thermoplastic elastomers (TPEs) consisting of polypropylene and natural rubber (PP/NR) were prepared using a melt-mixing process, and the mechanical properties of the blends were evaluated. The stress-strain properties of the blends revealed a successful modification of PP, transforming it from a stiff and strong thermoplastic into a stiff and tough thermoplastic elastomer when 10% NR was included in the PP matrix. As the loading of NR increased, a reduction in tensile strength (TS) and modulus (E) of the blends was observed, while elongation at break (EB) increased. The flexural strength of unmodified PP was 45.9 MPa, which decreased with increasing NR loading. Similarly, the impact strength of unmodified PP was 25.8 KJ/m², whereas the values for 10%, 20%, 30%, and 40% NR inclusion were 30.8, 24.3, 20.6, and 15.2 KJ/m², respectively. The melt flow index (MFI) of unmodified PP was 14.1 g/10 min, while the values for 10%, 20%, 30%, and 40% NR inclusion were 19.4, 15.7, 11.6, and 10.2 g/10 min, respectively. The best combination of mechanical properties was observed at 10% NR inclusion in the PP matrix. The micrograph of the blends, as observed from SEM micrographs, supported the modification of PP, resulting in the production of TPE with observable adhesion sites, indicating good compatibility between the components. In a nutshell, a significant 47% increase in impact strength was achieved through the modification process.