Novel quinoline/thiazinan-4-one hybrids; design, synthesis, and molecular docking studies as potential anti-bacterial candidates against MRSA.

In an attempt to develop effective and safe antibacterial agents, we synthesized novel thiazinanones by combining the quinolone scaffold and the 1,3-thiazinan-4-one group by reaction between ((4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)methylene)hydrazinecarbothioamides and 2,3-diphenylcycloprop-2-enone in refluxing ethanol in the presence of triethyl amine as a catalyst. The structure of the synthesized compounds was characterized by spectral data and elemental analysis, IR, MS, 1H and 13C NMR spectroscopy which showed two doublet signals for CH-5 and CH-6 and four sharp singlets for the protons of thiazinane NH, CH[double bond, length as m-dash]N, quinolone NH and OH, respectively. Also, the 13C NMR spectrum clearly showed the presence of two quaternary carbon atoms which were assigned to thiazinanone-C-5 and C-6. All the 1,3-thiazinan-4-one/quinolone hybrids were screened for antibacterial activity. Compounds 7a, 7e and 7g showed broad spectrum antibacterial activity against most of the tested strains either G +ve or G -ve. Compound 7e is the most potent antibacterial agent against MRSA with the minimum inhibitory concentration against MRSA found to be 48 µg mL-1 compared to the drug ciprofloxacin (96 µg mL-1). Additionally, a molecular docking study was performed to understand the molecular interaction and binding mode of the compounds on the active site of S. aureus Murb protein. In silico docking assisted data strongly correlated with the experimental approach of antibacterial activity against MRSA.

Phthalazone tethered 1,2,3-triazole conjugates: In silico molecular docking studies, synthesis, in vitro antiproliferative, and kinase inhibitory activities.

New phthalazone tethered 1,2,3-triazole derivatives 12-21 were synthesized utilizing the Cu(I)-catalyzed click reactions of alkyne-functionalized phthalazone 1 with functionalized azides 2-11. The new phthalazone-1,2,3-triazoles structures 12-21 were confirmed by different spectroscopic tools, like IR; 1H, 13C, 2D HMBC and 2D ROESY NMR; EI MS, and elemental analysis. The antiproliferative efficacy of the molecular hybrids 12-21 against four cancer cell lines was evaluated, including colorectal cancer, hepatoblastoma, prostate cancer, breast adenocarcinoma, and the normal cell line WI38. The antiproliferative assessment of derivatives 12-21 showed potent activity of compounds 16, 18, and 21 compared to the anticancer drug doxorubicin. Compound 16 showed selectivity (SI) towardthe tested cell lines ranging from 3.35 to 8.84 when compared to Dox., that showed SI ranged from 0.75 to 1.61. Derivatives 16, 18 and 21 were assessed towards VEGFR-2 inhibitory activity and result in that derivative 16 showed the potent activity (IC50 = 0.123 µM) in comparison with sorafenib (IC50 = 0.116 µM). Compound 16 caused an interference with the cell cycle distribution of MCF7 and increased the percentage of cells in S phase by 1.37-fold. In silico molecular docking of the effective derivatives 16, 18, and 21 against vascular endothelial growth factor receptor-2 (VEGFR-2) confirmed the formation of stable protein-ligand interactions within the pocket.

A Novel P@SiO2 Nano-Composite as Effective Adsorbent to Remove Methylene Blue Dye from Aqueous Media.

This work aims to prepare a novel phosphate-embedded silica nanoparticles (P@SiO2) nanocomposite as an effective adsorbent through a hydrothermal route. Firstly, a mixed solution of sodium silicate and sodium phosphate was passed through a strong acidic resin to convert it into hydrogen form. After that, the resultant solution was hydrothermally treated to yield P@SiO2 nanocomposite. Using kinetic studies, methylene blue (MB) dye was selected to study the removal behavior of the P@SiO2 nanocomposite. The obtained composite was characterized using several advanced techniques. The experimental results showed rapid kinetic adsorption where the equilibrium was reached within 100 s, and the pseudo-second-order fitted well with experimental data. Moreover, according to Langmuir, one gram of P@SiO2 nanocomposite can remove 76.92 mg of the methylene blue dye. The thermodynamic studies showed that the adsorption process was spontaneous, exothermic, and ordered at the solid/solution interface. Finally, the results indicated that the presence of NaCl did not impact the adsorption behavior of MB dye. Due to the significant efficiency and promising properties of the prepared P@SiO2 nanocomposite, it could be used as an effective adsorbent material to remove various cationic forms of pollutants from aqueous solutions in future works.

Chitosan-Functionalized-Graphene Oxide (GO@CS) Beads as an Effective Adsorbent to Remove Cationic Dye from Wastewater.

In this study, the preparation of graphene oxide@chitosan (GO@CS) composite beads was investigated via continuous dropping techniques to remove methylene blue (MB)-dye from an aqueous media. The prepared beads were characterized using various techniques before and after the adsorption of MB. The experimental results showed that the adsorption processes fit the kinetic pseudo-second-order and Langmuir isotherm models. Moreover, the GO@CS beads achieve maximum adsorption capacities of 23.26 mg g-1, which was comparable with other adsorbents in the literature. An important advantage of our adsorbent is that the GO@CS can remove 82.1% of the real sample color within 135 min.

High-Pressure Metal-Free Catalyzed One-Pot Two-Component Synthetic Approach for New 5-Arylazopyrazolo[3,4-b]Pyridine Derivatives.

An appropriate and efficient Q-tube-assisted ammonium acetate-mediated protocol for the assembly of the hitherto unreported 5-arylazopyrazolo[3,4-b]pyridines was demonstrated. This methodology comprises the cyclocondensation reaction of 5-amino-2-phenyl-4H-pyrazol-3-one with an assortment of arylhydrazonals in an NH4OAc/AcOH buffer solution operating a Q-tube reactor. This versatile protocol exhibited several outstanding merits: easy work-up, mild conditions, scalability, broad substrate scope, safety (the Q-tube kit is simply for pressing and sealing), and a high atom economy. Consequently, performing such reactions under elevated pressures and utilizing the Q-tube reactor seemed preferable for achieving the required products in comparison to the conventional conditions. Diverse spectroscopic methods and X-ray single-crystal techniques were applied to confirm the proposed structure of the targeted compounds.

Synthesis and In Silico Study of Some New bis-[1,3,4]thiadiazolimines and bis-Thiazolimines as Potential Inhibitors for SARS-CoV-2 Main Protease.

A novel series of bis-[1,3,4]thiadiazolimines, and bis-thiazolimines, with alkyl linker, were synthesized through general routes from cyclization of 1,1'-(hexane-1,6-diyl)bis(3-phenylthiourea) and hydrazonoyl halides or α-haloketones, respectively. Docking studies were applied to test the binding affinity of the synthesized products against the Mpro of SARS-CoV-2. The best compound, 5h, has average binding energy (-7.50 ± 0.58 kcal/mol) better than that of the positive controls O6K and N3 (-7.36 ± 0.34 and -6.36 ± 0.31 kcal/mol). Additionally, the docking poses (H-bonds and hydrophobic contacts) of the tested compounds against the Mpro using the PLIP web server were analyzed.

A comprehensive insight into current control of COVID-19: Immunogenicity, vaccination, and treatment.

The healthy immune system eliminates pathogens and maintains tissue homeostasis through extraordinarily complex networks with feedback systems while avoiding potentially massive tissue destruction. Many parameters influence humoral and cellular vaccine responses, including intrinsic and extrinsic, environmental, and behavioral, nutritional, perinatal and administrative parameters. The relative contributions of persisting antibodies and immune memory as well as the determinants of immune memory induction, to protect against specific diseases are the main parameters of long-term vaccine efficacy. Natural and vaccine-induced immunity and monoclonal antibody immunotherapeutic, may be evaded by SARS-CoV-2 variants. Besides the complications of the production of COVID-19 vaccinations, there is no effective single treatment against COVID-19. However, administration of a combined treatment at different stages of COVID-19 infection may offer some cure assistance. Combination treatment of antiviral drugs and immunomodulatory drugs may reduce inflammation in critical COVID-19 patients with cytokine release syndrome. Molnupiravir, remdesivir and paxlovid are the approved antiviral agents that may reduce the recovery time. In addition, immunomodulatory drugs such as lactoferrin and monoclonal antibodies are used to control inflammatory responses in their respective auto-immune conditions. Therefore, the widespread occurrence of highly transmissible variants like Delta and Omicron indicates that there is still a lot of work to be done in designing efficient vaccines and medicines for COVID-19. In this review, we briefly discussed the immunological response against SARS-CoV-2 and the vaccines approved by the World Health Organization (WHO) for COVID-19, their mechanisms, and side effects. Moreover, we mentioned various treatment trials and strategies for COVID-19.

New Sulfamethoxazole Derivatives as Selective Carbonic Anhydrase IX and XII Inhibitors: Design, Synthesis, Cytotoxic Activity and Molecular Modeling.

In this study new sulphamethoxazole derivatives (S1-S4, S6-S12, and S14-S22) were designed and synthesized and their structures were fully characterized and validated using NMR, mass, and IR spectroscopy, as well as elemental analyses. All new derivatives (S1-S22) were assayed against human carbonic anhydrase (hCAs IX and XII) for their inhibitory activities. hCAs IX and XII were chosen due to the fact that CAIX expression is recognized as a hypoxia marker with a poor prognosis in breast cancer. When compared to Dorzolamide HCl as a standard reference, derivatives S2, S3, S8, S9, and S15 had the most effective inhibition with low IC50 values. The active compounds were further evaluated against hCAs I and II inhibitory activity and compounds S8, S9 and S15 showed the least inhibitory effect compared to the reference standard, acetazolamide, indicating that their effect in normal cells is the lowest. Cell viability tests for the selected compounds were carried out on MCF7 (normoxia and hypoxia) and on the normal breast cell line (MCF10a) with Staurosporine as a standard. The results showed that compound S15 had a highly potent cytotoxic effect. Furthermore, cell cycle analysis results showed that compound S15 triggered cell cycle arrest and apoptosis in G1/S of MCF7 cancer cells. Finally, molecular docking was performed to point out the possible explanation for the vital structural features and key-interactions exerted by our ligands with hCAs IX and XII that might share additional designs and highlight possible leads for a hopeful anticancer agent. Consequently, sulphamethoxazole Derivative S15 could be the potential lead for emerging selective cytotoxic compounds directing h CAs IX and XII.

Efficient, Recyclable, and Heterogeneous Base Nanocatalyst for Thiazoles with a Chitosan-Capped Calcium Oxide Nanocomposite.

Calcium oxide (CaO) nanoparticles have recently gained much interest in recent research due to their remarkable catalytic activity in various chemical transformations. In this article, a chitosan calcium oxide nanocomposite was created by the solution casting method under microwave irradiation. The microwave power and heating time were adjusted to 400 watts for 3 min. As it suppresses particle aggregation, the chitosan (CS) biopolymer acted as a metal oxide stabilizer. In this study, we aimed to synthesize, characterize, and investigate the catalytic potency of chitosan-calcium oxide hybrid nanocomposites in several organic transformations. The produced CS-CaO nanocomposite was analyzed by applying different analytical techniques, including Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and field-emission scanning electron microscopy (FESEM). In addition, the calcium content of the nanocomposite film was measured using energy-dispersive X-ray spectroscopy (EDS). Fortunately, the CS-CaO nanocomposite (15 wt%) was demonstrated to be a good heterogeneous base promoter for high-yield thiazole production. Various reaction factors were studied to maximize the conditions of the catalytic technique. High reaction yields, fast reaction times, and mild reaction conditions are all advantages of the used protocol, as is the reusability of the catalyst; it was reused multiple times without a significant loss of potency.

Evaluation of the Binding Relationship of the RdRp Enzyme to Novel Thiazole/Acid Hydrazone Hybrids Obtainable through Green Synthetic Procedure.

The viral RNA-dependent RNA polymerase (RdRp) complex is used by SARS-CoV-2 for genome replication and transcription, making RdRp an interesting target for developing the antiviral treatment. Hence the current work is concerned with the green synthesis, characterization and docking study with the RdRp enzyme of the series of novel and diverse hydrazones and pyrazoles. 4-Methyl-2-(2-(1-phenylethylidene)hydrazineyl)thiazole-5-carbohydrazide was prepared and then condensed with different carbonyl compounds (aldehydes and ketones either carbocyclic aromatic or heterocyclic) afforded the corresponding hydrazide-hydrazones. The combination of the acid hydrazide with bifunctional reagents such as acetylacetone, ß-ketoesters (ethyl acetoacetate and ethyl benzoylacetate) resulted in the formation of pyrazole derivatives. The synthesized compounds were all obtained through grinding method using drops of AcOH. Various analytical and spectral analyses were used to determine the structures of the prepared compounds. Molecular Operating Environment (MOE®) version 2014.09 was used to estimate interactions between the prepared thiazole/hydrazone hybrids and RdRp obtained from the protein data bank (PDB: 7bv2) using enzyme-ligand docking for all synthesized derivatives and Remdesivir as a reference. Docking results with the RdRp enzyme revealed that the majority of the investigated drugs bind well to the enzyme via various types of interactions in comparison with the reference drug.

Heterocycles from cyclopropenones.

Great attention has been paid to cyclopropenones as they are present in many natural sources. Various synthesized cyclopropenone derivatives also show a wide range of biological activities. The cyclopropenone derivatives undergo a variety of reactions such as ring-opening reactions, isomerization reactions, C-C coupling reactions, C-H activation, cycloaddition reactions, thermal and photo-irradiation reactions, and acid-base-catalyzed reactions under the influence of various chemical reagents (electrophiles, nucleophiles, radicals, and organometallics) and external forces (heat and light). Many previous reviews have dealt with the chemistry and reactions of cyclopropenones. However and to the best of our knowledge, the utility of cyclopropenones in the synthesis of heterocycles has not been reported before. Therefore, it would be interesting to shed light on this new topic. The present review article provides, for the first time, a comprehensive compilation of synthetic methods for the synthesis of various heterocyclic ring systems, as a significant family in the field of organic chemistry.

Fabrication and Characterization of Effective Biochar Biosorbent Derived from Agricultural Waste to Remove Cationic Dyes from Wastewater.

The main aim of this work is to treat sugarcane bagasse agricultural waste and prepare an efficient, promising, and eco-friendly adsorbent material. Biochar is an example of such a material, and it is an extremely versatile and eco-friendly biosorbent to treat wastewater. Crystal violet (CV)-dye and methylene blue (MB)-dye species are examples of serious organic pollutants. Herein, biochar was prepared firstly from sugarcane bagasse (SCB), and then a biochar biosorbent was synthesized through pyrolysis and surface activation with NaOH. SEM, TEM, FTIR, Raman, surface area, XRD, and EDX were used to characterize the investigated materials. The reuse of such waste materials is considered eco-friendly in nature. After that, the adsorption of MB and CV-species from synthetically prepared wastewater using treated biochar was investigated under various conditions. To demonstrate the study's effectiveness, it was attempted to achieve optimum effectiveness at an optimum level by working with time, adsorbent dose, dye concentration, NaCl, pH, and temperature. The number of adsorbed dyes reduced as the dye concentrations increased and marginally decreased with NaCl but increased with the adsorbent dosage, pH, and temperature of the solution increased. Furthermore, it climbed for around 15 min before reaching equilibrium, indicating that all pores were almost full. Under the optimum condition, the removal perecentages of both MB and CV-dyes were ≥98%. The obtained equilibrium data was represented by Langmuir and Freundlich isotherm models. Additionally, the thermodynamic parameters were examined at various temperatures. The results illustrated that the Langmuir isotherm was utilized to explain the experimental adsorption processes with maximum adsorption capacities of MB and CV-dyes were 114.42 and 99.50 mgg-1, respectively. The kinetic data were estimated by pseudo-first and pseudo-second-order equations. The best correlation coefficients of the investigated adsorption processes were described by the pseudo-second-order kinetic model. Finally, the data obtained were compared with some works published during the last four years.

Azides in the Synthesis of Various Heterocycles.

In this review, we focus on some interesting and recent examples of various applications of organic azides such as their intermolecular or intramolecular, under thermal, catalyzed, or noncatalyzed reaction conditions. The aforementioned reactions in the aim to prepare basic five-, six-, organometallic heterocyclic-membered systems and/or their fused analogs. This review article also provides a report on the developed methods describing the synthesis of various heterocycles from organic azides, especially those reported in recent papers (till 2020). At the outset, this review groups the synthetic methods of organic azides into different categories. Secondly, the review deals with the functionality of the azido group in chemical reactions. This is followed by a major section on the following: (1) the synthetic tools of various heterocycles from the corresponding organic azides by one-pot domino reaction; (2) the utility of the chosen catalysts in the chemoselectivity favoring C-H and C-N bonds; (3) one-pot procedures (i.e., Ugi four-component reaction); (4) nucleophilic addition, such as Aza-Michael addition; (5) cycloaddition reactions, such as [3+2] cycloaddition; (6) mixed addition/cyclization/oxygen; and (7) insertion reaction of C-H amination. The review also includes the synthetic procedures of fused heterocycles, such as quinazoline derivatives and organometal heterocycles (i.e., phosphorus-, boron- and aluminum-containing heterocycles). Due to many references that have dealt with the reactions of azides in heterocyclic synthesis (currently more than 32,000), we selected according to generality and timeliness. This is considered a recent review that focuses on selected interesting examples of various heterocycles from the mechanistic aspects of organic azides.

Graphene Oxide@Heavy Metal Ions (GO@M) Complex Simulated Waste as an Efficient Adsorbent for Removal of Cationic Methylene Blue Dye from Contaminated Water.

Graphene oxide (GO) was heavily used in the adsorption process of various heavy metal ions (such as copper (Cu) and iron (Fe) ions), resulting in a huge waste quantity of graphene oxide@metal ions complex. In this research, the authors try to solve this issue. Herein, the GO surface was loaded with divalent (Cu2+) and trivalent (Fe3+) heavy metal ions as a simulated waste of the heavy metal in various removal processes to form GO@Cu and (GO@Fe) composites, respectively. After that, the previous nanocomposites were used to remove cationic methylene blue (MB) dye. The prepared composites were characterized with a scanning electron microscope (SEM), transition electron microscope (TEM), Fourier transmission infrared (FTIR), Raman, and energy-dispersive X-ray (EDS) before and after the adsorption process. Various adsorption factors of the two composites towards MB-dye were investigated. Based on the adsorption isotherm information, the adsorption process of MB-dye is highly fitted with the Langmuir model with maximum capacities (mg g-1) (384.62, GO@Cu) and (217.39, GO@Fe). According to the thermodynamic analysis, the adsorption reaction of MB-species over the GO@Cu is exothermic and, in the case of GO@Fe, is endothermic. Moreover, the two composites presented excellent selectivity of adsorption of the MB-dye from the MB/MO mixture.

Novel Pyridinium Based Ionic Liquid Promoter for Aqueous Knoevenagel Condensation: Green and Efficient Synthesis of New Derivatives with Their Anticancer Evaluation.

Herein, a distinctive dihydroxy ionic liquid ([Py-2OH]OAc) was straightforwardly assembled from the sonication of pyridine with 2-chloropropane-1,3-diol by employing sodium acetate as an ion exchanger. The efficiency of the ([Py-2OH]OAc as a promoter for the sono-synthesis of a novel library of condensed products through DABCO-catalyzed Knoevenagel condensation process of adequate active cyclic methylenes and ninhydrin was next investigated using ultimate greener conditions. All of the reactions studied went cleanly and smoothly, and the resulting Knoevenagel condensation compounds were recovered in high yields without detecting the aldol intermediates in the end products. Compared to traditional strategies, the suggested approach has numerous advantages including mild reaction conditions with no by-products, eco-friendly solvent, outstanding performance in many green metrics, and usability in gram-scale synthesis. The reusability of the ionic liquid was also studied, with an overall retrieved yield of around 97% for seven consecutive runs without any substantial reduction in the performance. The novel obtained compounds were further assessed for their in vitro antitumor potential toward three human tumor cell lines: Colo-205 (colon cancer), MCF-7 (breast cancer), and A549 (lung cancer) by employing the MTT assay, and the findings were evaluated with the reference Doxorubicin. The results demonstrated that the majority of the developed products had potent activities at very low doses. Compounds comprising rhodanine (5) or chromane (12) moieties exhibited the most promising cytotoxic effects toward three cell lines, particularly rhodanine carboxylic acid derivative (5c), showing superior cytotoxic effects against the investigated cell lines compared to the reference drug. Furthermore, automated docking simulation studies were also performed to support the results obtained.

Preparation and Characterization of Magnetite Talc (Fe3O4@Talc) Nanocomposite as an Effective Adsorbent for Cr(VI) and Alizarin Red S Dye.

In this work, the adsorption of Cr(VI) ions and the organic dye Alizarin Red S (ARS) was investigated using magnetite talc (Fe3O4@Talc) nanocomposite. Different characterization techniques such as scanning electron microscopy (SEM), Fourier transform infrared (FTIR) spectroscopy, X-ray Diffraction (XRD), and thermogravimetric analysis (TGA) were used to demonstrate the physical and chemical properties of the fabricated Fe3O4@Talc nanocomposite. In addition, the adsorption isothermic, kinetic, and thermodynamic properties were illustrated. The results demonstrate that the investigated adsorption processes obeyed the Langmuir isotherm model for Cr(VI) and the Freundlich isotherm model for ARS dye, with a maximum adsorption capacity of 13.5 and 11.76 mg·g-1, respectively, controlled by pseudo second-order kinetics. Regeneration and reusability studies demonstrated that the prepared Fe3O4@Talc nanocomposite is a promising and stable adsorbent with considerable reusability potential.

Recent Progress and Potential Biomedical Applications of Electrospun Nanofibers in Regeneration of Tissues and Organs.

Electrospun techniques are promising and flexible technologies to fabricate ultrafine fiber/nanofiber materials from diverse materials with unique characteristics under optimum conditions. These fabricated fibers/nanofibers via electrospinning can be easily assembled into several shapes of three-dimensional (3D) structures and can be combined with other nanomaterials. Therefore, electrospun nanofibers, with their structural and functional advantages, have gained considerable attention from scientific communities as suitable candidates in biomedical fields, such as the regeneration of tissues and organs, where they can mimic the network structure of collagen fiber in its natural extracellular matrix(es). Due to these special features, electrospinning has been revolutionized as a successful technique to fabricate such nanomaterials from polymer media. Therefore, this review reports on recent progress in electrospun nanofibers and their applications in various biomedical fields, such as bone cell proliferation, nerve regeneration, and vascular tissue, and skin tissue, engineering. The functionalization of the fabricated electrospun nanofibers with different materials furnishes them with promising properties to enhance their employment in various fields of biomedical applications. Finally, we highlight the challenges and outlooks to improve and enhance the application of electrospun nanofibers in these applications.

Review of the Recent Advances in Electrospun Nanofibers Applications in Water Purification.

Recently, nanofibers have come to be considered one of the sustainable routes with enormous applicability in different fields, such as wastewater treatment. Electrospun nanofibers can be fabricated from various materials, such as synthetic and natural polymers, and contribute to the synthesis of novel nanomaterials and nanocomposites. Therefore, they have promising properties, such as an interconnected porous structure, light weight, high porosity, and large surface area, and are easily modified with other polymeric materials or nanomaterials to enhance their suitability for specific applications. As such, this review surveys recent progress made in the use of electrospun nanofibers to purify polluted water, wherein the distinctive characteristics of this type of nanofiber are essential when using them to remove organic and inorganic pollutants from wastewater, as well as for oil/water (O/W) separation.

NanoTafla Nanocomposite as a Novel Low-Cost and Eco-Friendly Sorbent for Strontium and Europium Ions.

Now the wide use of nanooxides is attributed to their remarkable collection of properties. Nanocomposites have an impressive variety of important applications. A thermal decomposition approach provides a more optimistic method for nanocrystal synthesis due to the low cost, high efficiency, and expectations for large-scale production. Therefore, in this study a new eco-friendly nanooxide composite with sorption characteristics for europium (Eu(III)) and strontium (Sr(II)) was synthesized by a one-step thermal treatment process using earth-abundant tafla clay as a starting material to prepare a modified tafla (M-Taf) nanocomposite. The synthesized nancomposite was characterized by different techniques before and after sorption processes. Different factors that affected the sorption behavior of Eu(III) and Sr(II) in aqueous media by the M-Taf nanocomposite were studied. The results obtained illustrated that the kinetics of sorption of Eu(III) and Sr(II) by the M-Taf nanocomposite are obeyed according to the pseudo-second order and controlled by a Langmuir isotherm model with maximum sorption capacities (Q max) of 25.5 and 23.36 mg/g for Eu(III) and Sr(II), respectively. Also, this novel low-cost and eco-friendly sorbent has promising properties and can be used to separate and retain some radionuclides in different applications.

The Chemical Profiling, Docking Study, and Antimicrobial and Antibiofilm Activities of the Endophytic fungi Aspergillus sp. AP5.

Growing data suggest that Aspergillus niger, an endophytic fungus, is a rich source of natural compounds with a wide range of biological properties. This study aimed to examine the antimicrobial and antibiofilm capabilities of the Phragmites australis-derived endophyte against a set of pathogenic bacteria and fungi. The endophytic fungus Aspergillus sp. AP5 was isolated from the leaves of P. australis. The chemical profile of the fungal crude extract was identified by spectroscopic analysis using LC-HRESIMS. The fungal-derived extract was evaluated for its antimicrobial activity towards a set of pathogenic bacterial and fungal strains including Staphylococcus aureus, Pseudomonas aeruginosa, Proteus vulgaris, Klebsiella sp., Candida albicans, and Aspergillus niger. Moreover, antibiofilm activity toward four resistant biofilm-forming bacteria was also evaluated. Additionally, a neural-networking pharmacophore-based visual screening predicted the most probable bioactive compounds in the obtained extract. The AP5-EtOAc extract was found to have potent antibacterial activities against S. aureus, E. coli, and Klebsiella sp., while it exhibited low antibacterial activity toward P. Vulgaris and P. aeruginosa and displayed anticandidal activity. The AP5-EtOAc extract had significant antibiofilm activity in S. aureus, followed by P. aeruginosa. The active metabolites' antifungal and/or antibacterial activities may be due to targeting the fungal CYP 51 and/or the bacterial Gyr-B.