Synthesis of tetrazole hybridized with thiazole, thiophene or thiadiazole derivatives, molecular modelling and antimicrobial activity.

Background: Tetrazole-based derivatives and their electronic structures have displayed interesting antimicrobial activity. Methods: The tetrazole-based hybrids linked with thiazole, thiophene and thiadiazole ring systems have been synthesized through various chemical reactions. The computational method DFT/B3LYP has been utilized to calculate their electronic properties. The antimicrobial effectiveness was investigated against representative bacterial and fungal strains. Additionally, the synthesized derivatives binding interaction was stimulated by docking program against PDB ID: 4URO as a model of the ATP binding domain of S. aureus DNA Gyrase subunit B. Results: The structures of the synthesized tetrazole-based derivatives were confirmed by IR, NMR, and Mass spectroscopic data. The DFT/B3LYP method showed that the thiadiazole derivatives 9a-c had lower ΔEH-L than the thiophenes 7a-c and thiazoles 5a-c. The hybrids 5b, 5c, and 7b exhibited proper antibacterial activity against Gram's +ve bacterial strains (S. aureus and S. pneumonia), while 9a displayed potent activity towards Gram's -ve bacterial strains (S. typhimurium and E. coli). Meanwhile, derivatives 5a-b, 7a, 7c, and 9c showed good effectiveness towards fungal strain (C. albicans). Conclusion: The study provides valuable tetrazole core-linked heterocyclic rings and opens the door to further research on their electrical characteristics and applications. Tetrazoles and thiazoles have antibacterial properties in pharmacological frameworks, making these hybrids potential lead molecules for drug development. The conclusion summarizes the data and suggests that the synthesized chemicals' interaction with a particular protein domain suggests focused biological activity.

Chromoionophoric probe-anchored mesoporous silica nanospheres for rapid and reliable naked-eye detection of Ni(II) ions in petroleum products and removal from electroplating wastewater.

This paper presents the expansion of an optical, chemical sensor that can rapidly and reliably detect, quantify, and remove Ni(II) ions in oil products and electroplating wastewater sources. The sensor is based on mesoporous silica nanospheres (MSNs) that have an extraordinary surface area, uniform surface morphology, and capacious porosity, making them an excellent substrate for the anchoring of the chromoionophoic probe,3'-{(1E,1' E)-[(4-chloro-1,2 phenylene)bis (azaneylylidene)]-bis(methaneylylidene)}bis(2-hydroxybenzoic acid) (CPAMHP). The CPAMHP probe is highly selective and sensitive to Ni(II), enabling it to be used in naked-eye colorimetric recognition of Ni(II) ions. The MSNs provide several accessible exhibited sites for uniform anchoring of CPAMHP probe molecules, making it a viable chemical sensor even with the use of naked-eye sensing. The surface characters and structural analysis of the MSNs and CPAMHP sensor samples were examined using various techniques. The CPAMHP probe-anchored MSNs exhibit a clear and vivid color shift from pale yellow to green upon exposure to various concentrations of Ni(II) ions, with a reaction time down to approximately 1 minute. Furthermore, the MSNs can serve as a base to retrieve extremely trace amounts of Ni(II) ions, making the CPAMHP sensor a dual-functional device. The calculated limit of recognition for Ni(II) ions using the fabricated CPAMHP sensor samples is 0.318 ppb (5.43 × 10-9 M). The results suggest that the proposed sensor is a promising tool for the sensitive and reliable detection of Ni(II) ions in petroleum products and for removing Ni(II) ions in electroplating wastewater; the data indicate an excellent removal of Ni (II) up to 96.8%, highlighting the high accuracy and precision of our CPAMHP sensor.

Immobilization of biomolecular anthocyanin natural sensor into plasma-cured polyethylene terephthalate fibers from recycled plastic waste for determination of ammonia.

Polyester textiles have been applied in numerous industrial applications. Polyester fibers are characterized with being excellent insulators to electricity, having excellent flexural and impact strength, ease of manufacture, low-cost, as well as having resistance to moisture and chemicals. However, polyester fibers cannot be stained due to the absence of active dyeing sites on the surface of the fibrous structure. Thus, polyester cannot be dyed after it has been extruded. Herein, we report the development of novel-colored polyester fabrics using plasma-assisted dyeing and anthocyanin natural probe for determination of ammonia that may cause severe harmful effects to human organs and even death. Anthocyanin was extracted from red cabbage and characterized. The water-soluble anthocyanin was fastened to polyester fibers by mordant (potash alum) to generate anthocyanin-mordant coordinative complex nanoparticles. Polyester can be treated with thin layer of anthocyanin probe after activation with plasma. The results showed excellent colorfastness, ultraviolet blocking, and antibacterial performance of the anthocyanin-dyed polyester (APET) fibers. The APET fibers showed great potential for developing a portable colorimetric device for an on-site detection of ammonia. APET displayed a detection limit of aqueous ammonia in the range of 25-200 ppb, displaying a change in color from purple (542 nm) to white (387 nm).

Preparation of novel authentication film by screen printing of anthocyanin biomolecular extract: Thermochromism and vapochromism.

Novel thermochromic and vapochromic paper substrates were prepared via screen printing with anthocyanin extract in the presence of ferrous sulfate mordant, resulting in multi-stimuli responsive colorimetric paper sheets. Environmentally friendly anthocyanin extract was obtained from red-cabbage (Brassica oleracea var. capitata L.) to function as spectroscopic probe in coordination with ferrous sulfate mordant. Pink anthocyanin/resin nanocomposite films immobilized onto paper surface were developed by well-dispersion of anthocyanin extract as a colorimetric probe in a binding agent without agglomeration. As demonstrated by CIE colorimetric studies, the pink (λmax = 418 nm) film deposited onto paper surface turns greenish-yellow (λmax = 552 nm) upon heating from 25 to 75°C, demonstrating new thermochromic film for anti-counterfeiting applications. The thermochromic effects were investigated at different concentrations of the anthocyanin extract. Upon exposure to ammonia gas, the color of the anthocyanin-printed sheets changes rapidly from pink to greenish-yellow, and then immediately returns to pink after taking the gaseous ammonia stimulus away, demonstrating vapochromic effect. The current sensor strip showed a detection limit for ammonia gas in the range 50-300 ppm. Both thermochromism and vapochromism showed high reversibility without fatigue. In addition to studying the rheological properties of the prepared composites, the morphological and mechanical properties of the printed cellulose substrates were also studied.

Copper(I)-catalysed synthesis of symmetrical perfluoroterphenyl analogues; fluorescence, antioxidant and molecular docking studies.

Pentafluoroaryl analogues have been found to exhibit para specific nucleophilic aromatic substitution (SN Ar). Herein, we describe the use of SN Ar chemistry to create luminous perfluorinated symmetrical terphenyls. Both of SN Ar chemistry and copper(I)-catalysed decarboxylative cross-coupling were applied for the synthesis of the perfluorinated symmetrical terphenyls in high yields from the corresponding derivatives of aryl iodide and potassium salt of fluorobenzoate. A series of perfluorinated symmetrical terphenyls with different para alkoxy chains were synthesized. The synthesized perfluorinated terphenyl adducts were confirmed via elemental analysis, Fourier-transform infrared (FTIR), proton (1 H) carbon-13 (13 C) and fluorine-19 (19 F) nuclear magnetic resonance (NMR) spectra. The absorbance and fluorescence spectra showed solvatochromic activities. The new synthesized fluoroterphenyl hybrids were screened against antioxidant inspection over DPPH (2,2-diphenyl-1-picrylhydrazyl) performance, in assessment of vitamin C and butylated hydroxytoluene (BHT) as standard drugs exposed that fluoroterphenyl hybrid covering decyl hydrocarbons exhibited highest effectiveness through half maximal inhibitory concentration (IC50 ) values of 21.74 µg/ml. Additionally, molecular docking procedures of the synthesized fluoroterphenyl hybrids were employed by using protein data bank (PDB ID: 5IKQ). The docking simulation displayed convenient and recognized findings with the antioxidant examination.

Preparation of green colorimetric pH sensor using Humulus lupulus L. (common hop) biomolecular extract for sweat monitoring.

Novel smart cotton diagnostic assay was developed toward onsite sensing of sweat pH variations for possible medical applications such as drug test and healthcare purposes. Humulus lupulus L. extract was obtained according to previously reported procedure. As reported by high-performance liquid chromatography (HPLC), the extract demonstrated the presence of hop acids, prenylchalcones, and prenylflavanones, which is responsible for the colorimetric changes. The extract was applied to cellulose fibers employing potassium aluminum sulfate as mordant. This was observed by the formation of mordant/xanthohumol nanoparticles onto cotton surface. The absorption spectra and CIE (Commission Internationale de l'Eclairage) Lab screening of the prepared cotton assay showed colorimetric changes in association with hypsochromic shift from 600 nm to 433 nm upon exposure to sweat simulant fluid (pH < 7). The biochromic activity of the xanthohumol-finished cotton depends mainly on the halochromic performance of the xanthohumol chromophore to show a colorimetric switch from yellow to white owing to intramolecular charge transfer in the xanthohumol molecule. No substantial defects were detected in gas-permeability and stiffness of the treated fabrics. Satisfactory fastness was approved for the xanthohumol-dyed diagnostic cotton assay.

Optical properties of novel luminescent nacre-like epoxy/graphene nanocomposite coating integrated with lanthanide-activated aluminate nanoparticles.

Nacre structure has aragonite polygonal tablets, tessellated to generate separate layers, and exhibits adjacent layers and tablets within a layer bonded by a biopolymer. Here, we report the development of a nacre-like organic/inorganic hybrid nanocomposite coating consisting of epoxy tablets as well as rare-earth-activated aluminate and graphene oxide tablet/tablet interfaces. The lanthanide-activated aluminate was prepared using a high temperature solid-state approach followed by top-down technology to provide the phosphor nanoparticles (PNPs). Graphene oxide nanosheets were prepared from graphite. The prepared epoxy/graphene/phosphor nanocomposites were applied onto mild steel. Covalent bonds were formed between epoxy polymer chains resin and the graphene oxide nanosheets. These interface interactions resulted in a tough surface, high tensile strength, and excellent durability. The use of phosphor in the nanoparticle form guaranteed that no agglomerations were produced throughout the hardening procedure by allowing better distribution of PNPs in the nacre-like matrix. The generated nacre-like substrates displayed reversible fluorescence. The excitation of the white coloured nacre-like coats at 367 nm resulted in a green emission band at 518 nm as designated by the Commission Internationale de l'éclairage (CIE) Laboratory and photoluminescence spectra. Various analysis methods were utilized to inspect the surface structure and elemental composition of the nacre-like coats. An improved hydrophobicity and mechanical characteristics were detected when increasing the phosphor concentration. Due to the astonishing characteristics of the prepared nacre-like composite paint, both ceramics and metals can benefit from the current simple strategy.

Synthesis of (tricyanofuran-3-ylmethylene)hydrazinyl thiazole-containing chromophore: A study of its photophysical properties, solvatochromism, and TD-DFT computations.

The chromophore 2-2-(3-cyano-5,5-dimethyl-4-((2-[thiazol-2-yl]hydrazono)methyl)-furan-2(5H)-ylidene)malononitrile (TzHTCF) was prepared by diazo-coupling of diazotized 2-aminothiazole with 3-cyano-2-(dicyanomethylene)-4,5,5-trimethylfuran (TCF). The TzHTCF absorption solvatochromism, in different polarity solvents, demonstrated a ΔEmax = +4.74 in which the positive sign implied the occurrence of a red shift and the TzHTCF lowest excited state was more polar than its ground state. In addition, the TzHTCF fluorescence spectrum produced a λem in the 416-670 nm range and was more dependent on the solvent polarity than the absorption λmax , despite both exhibiting a red shift of 24 and 254 nm, respectively. To discover the Stokes shift ( ∆ ν ¯ ) behaviour of the TzHTCF derivative, Lippert-Mataga and linear solvation-energy relationship (LSER) formulations were utilized in which the LSER approach displayed better results than the Lippert-Mataga method (R2 = 0.9931). Furthermore, the LSER showed that the absorption and fluorescence solvatochromic behaviours were dependent on the solvent's hydrogen-bond donor (α) and acceptor (ß), along with the solvent's polarizability (π*). Moreover, DFT calculations showed that TzHTCF has a planar configuration and its simulated absorption and emission spectra in dimethyl sulphoxide revealed that λmax primarily originated from the HOMO→LUMO and HOMO-1→LUMO transitions, respectively.

Preparation of transparent photoluminescence smart window by integration of rare-earth aluminate nanoparticles into recycled polyethylene waste.

Novel photoluminescent nanocomposite sheets were prepared for simple commercial manufacturing of transparent and luminous photochromic smart windows. A simple physical integration of lanthanide-doped strontium aluminium oxide (LdSAO) nanoparticles into recycled polyethylene (PE) waste produced a smart nanocomposite with persistent phosphorescence and photochromic properties. Because the nanoparticle form of LdSAO is important for developing transparent materials, LdSAO nanoparticles were well dispersed in the PE matrix. Both the morphologies and chemical compositions of the LdSAO nanoparticles and LdSAO-containing luminescent PE sheets were investigated. Both LdSAO-free and photoluminescent PE sheets were colourless in normal daylight. However the LdSAO-containing PE luminescent samples only exhibited a brilliant green colour under ultraviolet (UV) light and a greenish-yellow colour in the dark as verified by Commission Internationale de l'éclairage laboratory parameters. Both absorbance and emission bands were monitored at 377 and 436/517 nm, respectively. The LdSAO-containing PE luminescent sheets were compared with the LdSAO-free sample using both photoluminescence spectroscopy and for their mechanical properties and were found to have improved scratch resistance, UV protection, and superhydrophobic activity. Due to the added LdSAO, photoluminescence, decay, and lifetime spectral tests confirmed its photochromic fluorescence and long-lasting phosphorescence characteristics. The PE@LdSAO nanocomposite sheets displayed UV protection, photostability, hydrophobicity, and excellent durability compared with the blank LdSAO-free PE sheet.

Development of silica-coated rare-earth doped strontium aluminate toward superhydrophobic, anti-corrosive and long-persistent photoluminescent epoxy coating.

Long-persistent phosphorescent smart paints have the ability to continue glowing in the dark for a prolonged time period to function as energy-saving products. Herein, new epoxy/silica nanocomposite paints were prepared with different concentrations of lanthanide-doped aluminate nanoparticles (LAN; SrAl2 O4 :Eu2+ ,Dy3+ ). The LAN pigment was firstly coated with silicon dioxide (SiO2 ) utilizing the heterogeneous precipitation technique to provide LAN-encapsulated between SiO2 nanoparticles (LAN@SiO2 ). The epoxy/silica/lanthanide-doped aluminate nanoparticles (ESLAN) nanocomposite paints were coated on steel. The prepared ESLAN paints were studied by transmission electron microscopy (TEM), Fourier-transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), X-ray fluorescence (XRF) analysis, and energy-dispersive X-ray spectroscopy (EDS). The transparency and coloration properties of the nanocomposite coated films were explored by CIE Lab parameters and photoluminescence spectra. The ultraviolet-induced luminescence properties of the transparent coated films demonstrated greenish phosphorescence at 518 nm upon excitation at 368 nm. Both hardness and hydrophobic activities were investigated. The anticorrosion activity of the nanocomposite films coated onto mild steel substrates immersed in aqueous sodium chloride (NaCl(aq) ) (3.5%) was studied by electrochemical impedance spectroscopy (EIS). The silica-containing coatings were monitored to exhibit anticorrosion properties. Additionally, the nanocomposite films with LAN@SiO2 (25%) exhibited the optimized long-lasting luminescence properties in the dark for 90 min. The nanocomposite films showed highly reversible and durable long-lived phosphorescence.

Simple preparation of novel photochromic polyvinyl alcohol/carboxymethyl cellulose security barcode incorporated with lanthanide-doped aluminate for anticounterfeiting applications.

Forgery and low-quality products pose a danger to society. Therefore, there are increasing demands for the production of easy-to-recognize and difficult-to-copy anticounterfeiting materials. Products with smart photochromic and fluorescence properties can change colour and emission spectra responding to a light source. In this context, we devised a straightforward preparation of a luminescent polyvinyl alcohol/carboxymethyl cellulose (PVA/CMC) nanocomposite to function as a transparent labelling film. The lanthanide-doped aluminate (LdA) was prepared in the nanoparticle form to indicate diameters of 35-115 nm. Different ratios of the LdA were physically dispersed in the PVA/CMC nanocomposite label film to provide photochromic, ultraviolet protection, antimicrobial activity, and hydrophobic properties. Fluorescence peaks were detected at 365 and 519 nm to indicate a colour change to green. As a result of increasing the phosphor ratio, improved superhydrophobic activity was achieved as the contact angle was increased from 126.1° to 146.0° without affecting the film's original physical and mechanical properties. Both ultraviolet (UV) light protection and antibacterial activity were also investigated. The films showed a quick and reversible photochromic response without fatigue. The current strategy reported the development of a photochromic smart label that is transparent, cost effective, and flexible. As a result, numerous anticounterfeiting products can benefit from the current label for a better market. LdA-loaded PVA/CMC films demonstrated antibacterial activity between poor, good, very good, and outstanding as the percentage of LdA in the film matrix increased. The current film can be applied as a transparent photochromic security barcode for anticounterfeiting applications and smart packaging.

MXenes as Emerging Materials: Synthesis, Properties, and Applications.

Due to their unique layered microstructure, the presence of various functional groups at the surface, earth abundance, and attractive electrical, optical, and thermal properties, MXenes are considered promising candidates for the solution of energy- and environmental-related problems. It is seen that the energy conversion and storage capacity of MXenes can be enhanced by changing the material dimensions, chemical composition, structure, and surface chemistry. Hence, it is also essential to understand how one can easily improve the structure-property relationship from an applied point of view. In the current review, we reviewed the fabrication, properties, and potential applications of MXenes. In addition, various properties of MXenes such as structural, optical, electrical, thermal, chemical, and mechanical have been discussed. Furthermore, the potential applications of MXenes in the areas of photocatalysis, electrocatalysis, nitrogen fixation, gas sensing, cancer therapy, and supercapacitors have also been outlooked. Based on the reported works, it could easily be observed that the properties and applications of MXenes can be further enhanced by applying various modification and functionalization approaches. This review also emphasizes the recent developments and future perspectives of MXenes-based composite materials, which will greatly help scientists working in the fields of academia and material science.

Luminescence feature of new 3,6-di(thiazolidin-5-one-2-yl)-carbazole derivative: synthesis, photophysical properties, density functional theory studies, and crystal shape effect.

A new carbazole chromophore conjugated with substituted thiazolidine-4-one (CzPT) was synthesized by applying the Knoevenagel reaction between 3,6-diformyl-N-hexylcarbazole and ethyl 2-aceto-2-(5-oxo-3-phenylthiazolidin-2-ylidene)acetate. The chemical structure of the new derivative (CzPT) was elucidated by spectral studies. The CzPT absorption spectra in different solvents exhibited a red shift for λmax by increasing solvent polarity. Bands at 430-474 nm appeared and were attributed to intramolecular charge transfer with high π-π* characteristics. CzPT fluorescence spectra exhibited a red shift after increasing the solvent polarity. To understand the Stokes' shift ( ∆ ν ¯ ) behaviour of the CzPT derivative referring to the polarity of solvents, Lippert-Mataga and linear solvation-energy relationship (LSER) models were employed in which the LSER exhibited respectable results compared with Lippert-Mataga (r2 = 0.9707). Moreover, time-dependent density functional theory absorption spectra in hexane and dimethylformamide showed that λmax had a major contribution in the highest occupied molecular orbital to lowest unoccupied molecular orbital transition in both solvents. In addition, the reduced uniformity of crystal features may lead to dislocation or anomalous arrangement of crystals with irregular spacing, which automatically enhances the optical properties of such crystals.

Preparation of multifunctional long-persistent photoluminescence cellulose fibres.

Simple preparation of flame-retardant, photoluminescent, and superhydrophobic smart nanocomposite coating was developed and applied onto cotton fibres using the simple pad-dry-cure technique. This novel strategy involved the immobilization of rare-earth-doped aluminium strontium oxide (ASO; SrAl2 O4 :Eu+2 ,Dy+3 ) nanoparticles, environmentally friendly room temperature vulcanizing silicone rubber (RTV) and environmentally friendly Exolet AP422 (Ex). The fabrics were also able to produce a char film in the fire-resistant assessment, providing fibres with a self-extinguishing characteristic. Furthermore, the fire-retardant performance of the coated cotton samples remained resistant to washing over 35 laundry cycles. The superhydrophobicity of the treated fabrics was monitored to improve by increasing the photoluminescent phosphor nanoparticles. The produced transparent photoluminescent film displayed an absorption at 360 nm and an emission at 526 nm. The photoluminescent fabrics were observed to generate different colorimetric shades, including white, green-yellow and bright white as monitored by Commission Internationale de l'Éclairage laboratory colorimetric coordinates. Slow emissions were detected for the treated cotton fabrics as monitored by emission, ultraviolet-visible light absorption, lifetime, and decay time spectral profiles to indicate glow in the dark phosphorescence effect. Both comfort and mechanical properties of the coated fibres were evaluated by measuring their bending length and air permeability.

Development of photoluminescent, superhydrophobic, and electrically conductive cotton fibres.

A simple method for the preparation of multifunctional nanocomposite was developed towards the production of water-repellent, electrically conductive, and photoluminescent film onto cotton fibres. The nanocomposite was composed of lanthanide-doped strontium aluminium oxide and silicon rubber dispersed in petroleum ether. The electrically conductive fabric was woven from nickel strips twisted with cotton filaments as core yarns, which were wrapped with pure cotton yarns. The nanoparticles (NPs) of lanthanide-doped strontium aluminium oxide were mixed with environmentally friendly room-temperature vulcanizing silicon rubber (RTV-SR) dissolved in petroleum ether to give the silicon rubber/strontium aluminate nanocomposites. The produced nanocomposites were applied onto electrically conductive cotton/nickel fibres using spray-coating technology. The surface of the cotton/nickel fibres showed different hierarchical morphologies depending on the total content of the silicon rubber. Additionally, the superhydrophobic effect was found to be improved upon increasing the total content of the luminescence pigment NPs. The morphologies of the prepared phosphor NPs were determined using transmission electron microscopy (TEM). The generated transparent luminescence film demonstrated an absorbance peak at 358 nm and an emission peak at 515 nm. Photoluminescence of cotton fibres was monitored with the generation of different colours, including grey, green-yellow, bright white, and turquoise shades as recognized using CIE Laboratory colorimetric parameters. The emission, excitation, lifetime, and decay time spectra of the phosphorescent spray-coated cotton samples were studied. The surface morphologies and chemical compositions of the spray-coated cotton/nickel were investigated using wavelength-dispersive X-ray fluorescence (WD-XRF), scanning electron microscope (SEM), Fourier-transform infrared spectra (FTIR), and energy-dispersive X-ray analyzer (EDAX). The superhydrophobic effects were characterized by measuring static water contact angle. The comfort characteristics of the treated cotton/nickel substrates were assessed by investigating their air permeability and stiffness. The treated cotton/nickel fabrics also displayed an antimicrobial activity. The results displayed water repellence with high electrical conductivity and photoluminescence properties.

Aurintricarboxylic acid and its metal ion complexes in comparative virtual screening versus Lopinavir and Hydroxychloroquine in fighting COVID-19 pandemic: Synthesis and characterization.

The salt of Aurintricarboxylic acid (ATA) was utilized in this study to synthesize new alkaline earth metal ion complexes. The analytical results proposed the isolation of mononuclear (Sr+2&Ba+2) and binuclear complexes (Mg+2&Ca+2). These complexes were analyzed by available analytical and spectral techniques. The tetrahedral geometry was suggested for all complexes (SP3) through bidentate binding mode of ligand with each central atom. UV-Vis spectra reveal the influence of L â†’ M charge transfer and the estimated optical band gap mostly appeared close to that for known semiconductors. XRD, SEM and TEM studies were executed for new complexes and reflects the nano-crystallinity and homogeneous morphology. The structural forms of ATA and its complexes were optimized by DFT/B3LYP under 6-31G and LANL2DZ basis sets. The output files (log, chk &fchk) were visualized on program screen and according to numbering scheme, many physical features were obtained. It is worthy to note that, a virtual simulation for the inhibition affinity towards COVID-19 proteins as proactive study before the actual application, was done for ATA and its complexes. This was done in addition to drugs currently applied in curing (Hydroxychloroquine & Lopinavir), for comparison and recommendation. Drug-likeness parameters were obtained to evaluate the optimal pharmacokinetics to ensure efficacy. Furthermore, simulated inhibition for COVID-19 cell-growth, was conducted by MOE-docking module. The negative allosteric binding mode represents good inhibitory behavior of ATA, Ba(II)-ATA complex and Lopinavir only. All interaction outcomes of Hydroxychloroquine drug reflect unsuitability of this drug in treating COVID-19. On the other hand, there is optimism for ATA and Lopinvir behaviors in controlling COVID-19 proliferation.

Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol.

Two thiazole-based complexes were prepared from Co(II) and Cu(II) ions. The new ligand and its complexes were fully characterized by analytical and spectral techniques. The ligand behaved as a neutral tridentate in its keto-form towards the metals via O(8), O(10) and O(18) atoms. This was suggested based on the lower shift of υ(CH[bond, double bond]O), υ(C[bond, double bond]O)amide and υ(C-O) vibrations. The electronic transitions in Co(II)-HL and Cu(II)-HL complexes displayed d-d- transitions which belong to 4T1g→4A2g(F) & 4T1g(F)→4T1g (P) and 2Eg →2T2g, in the two complexes, respectively. ESR spectrum of Cu(II)-HL complex displayed g-factor by the following order; g//(2.1740)>g⊥(2.0935)>2.0023, which agrees with octahedral geometry. The geometry optimization was executed by DFT/B3LYP method under valence double zeta polarized basis set (6-31G*), to confirm the structural forms and the mode of bonding. The orientation and the charges of O(8), O(10) and O(18) atoms, support the coordination of the ligand in its keto-form with the metal ions. Pharmacophore profiles were obtained regarding thiazole ligand and other recommended drugs (arbidol, avigan and idoxuridine) that used in treatment protocol of COVID-19 pandemic. Also, query was run in MolPort-library to obtain antiviral analogues, to broaden the search for an effective treatment. Three analogues were obtained for arbidol, avigan and idoxuridine drugs, which have the following numbers; MolPort-047-605-644, MolPort-004-768-508 and MolPort-028-750-709, respectively. Moreover, molecular docking was carried out to obtain all interaction details and rank the efficiency of thiazole compound versus the three antivirals in their interaction with the two COVID-19 proteins. The outcomes suggested the significant antiviral activity of idoxuridine and thiazole (enol-form), which not reach to eliminate the pandemic exactly. While, arbidol and avigan did not have an effective antiviral role, although they still used in COVID-19 treatment protocol.

New Series of Thiazole Derivatives: Synthesis, Structural Elucidation, Antimicrobial Activity, Molecular Modeling and MOE Docking.

Based on the extensive biological activities of thiazole derivatives against different types of diseases, we are interested in the effective part of many natural compounds, so we synthesized a new series of compounds containing di-, tri- and tetrathiazole moieties. The formation of such derivatives proceeded via reaction of 2-bromo-1-(4-methyl-2-(methylamino)thiazol-5-yl)ethan-1-one with heterocyclic amines, o-aminothiophenol and thiosemicarbazone derivatives. The structure and mechanistic pathways for all products were discussed and proved based on spectral results, in addition to conformational studies. Our aim after the synthesis is to investigate their antimicrobial activity against various types of bacteria and fungi species. Preceeding such an investigation, a molecular docking study was carried out with selected conformers, as representative examples, against three pathogen-proteins. This preliminary stage could support the biological application. The potency of these compounds as antimicrobial agents has been evaluated. The results showed that derivatives which have di- and trithiazole rings displayed high activity that exceeds the used standard antibiotic.

Enhancing methyl violet 2B pollutant removal from wastewater using Al-MOF encapsulated with poly (itaconic acid) grafted crosslinked chitosan composite sponge: Synthesis, characterization, DFT calculation, adsorption optimization via Box-Behnken Design.

In this research, aluminum metal-organic framework encapsulated with poly (itaconic acid) grafted crosslinked chitosan composite sponge (Al-MOF@PIC) was prepared. SEM, FTIR, XPS, XRD, and BET techniques were employed to thoroughly characterize the synthesized material and establish its structure and characteristics. The study discovered that the Al-MOF@PIC is an efficient way to remove dyes, which constitute a significant number of contaminants in industrial wastewater. Subsequently the adsorption of methyl violet 2B (MV-2B) dye, the surface area, pore size, and pore volume of the adsorbent decreased from 1860.68 m2/g, 1.62 nm, and 1.52 cc/g to 1426.45 m2/g, 1.11 nm, and 0.92 cc/g, individually. This modification suggested that a portion of the MV-2B dye had been removed by adsorption over the adsorbent's pores. The excellent adsorption capacity of the material was further confirmed by batch adsorption tests, which displayed a maximum adsorption capability of 646.76 mg/g for the elimination of MV-2B dye. The high adsorption energy of 26.8 kJ/mol designates that chemisorption is primarily responsible for MV-2B dye adsorption against the sponge adsorbent. The Al-MOF@PIC composite sponge demonstrated exceptional reusability over six cycles, demonstrating its strength and durability. The Al-MOF@PIC composite sponge successfully removes MV-2B from water by pore filling, π-π stacking, hydrogen bonding, and electrostatic interactions, which are the key mechanisms behind the adsorption of the dye pollutant. Its potential for practical applications is further demonstrated using Box Behnken-design (BBD) to optimize the adsorption consequences.

Development of photoluminescent viscose fibers integrated with polymer containing lanthanide-doped phosphor.

Smart clothing refers to textiles that can sense an external stimulus by changing their physical properties such as colorimetric and fluorescent fabrics. The pad-dry-curing coloration approach was used to apply a luminous and hydrophobic composite coating onto cellulose-based materials. This novel method includes incorporating phosphor nanoparticles made from lanthanide-doped strontium aluminum oxide (LSAO) into room temperature vulcanizing silicone rubber (RTV). The LSAO nano-sized particles (3-8 nm) must be mixed evenly throughout RTV without aggregation to allow for the formation of a colorless layer onto viscose surface. Pad-dry-curing the film onto viscose cloth worked well at room temperature. The contact angles of the luminous fibers enhanced from 138.6° to 158.2° as the LSAO ratio increased. The antimicrobial and ultraviolet (UV) protection of the LSAO-finished viscose were investigated. The transparent fluorescent film on viscose surface was excited at 367 nm to display an emission peak at 518 nm. According to CIE Lab coordinates and luminescence analyses, the fluorescent viscose fibers showed various colors, including white under visible light, intense green beneath UV device, and greenish-yellow under darkness. The comfort properties of the LSAO-finished viscose were assessed by measuring their bend length and permeability to air. Transmission electron microscopic analysis of LSAO nanoparticles was explored. Energy dispersive x-ray, x-ray fluorescence, and scanning electron microscopy were utilized to describe the spectroscopic outcomes of the treated textiles. The colorfastness of the LSAO-finished viscose fabrics was examined. The coated fabrics exhibited a non-fatigable reversible luminous photochromism in response to UV illumination. RESEARCH HIGHLIGHTS: Multifunctional LSAO@RTV nanocomposite was pad-dry-cured onto viscose textile. Photochromism to green under UV light and greenish-yellow in the dark was detected. Efficient antimicrobial, UV protective, and superhydrophobic activity were observed. The antimicrobial properties were maintained for 24 washing cycles. Pad-dry-cured viscose showed good comfortability and photostability.