A protocol for hydrogenation of aldehydes and ketones to alcohols in aqueous media at room temperature in high yields and purity.

In this paper, the hydrogenation of aldehydes and ketones using the RANEY® nickel catalyst was successfully applied for the synthesis of alcohol compounds without additional column chromatographic purification. This synthetic strategy features a wide range of substrates, excellent atom economy, high chemical discrimination and the use of a ligand-free catalytic system. Reactions were performed at room temperature in water providing alcohols in high yields and purity.

Preparation of Self-Healing Anthocyanidin-Containing Thermochromic Alginate Ink for Authentication Purposes.

Thermochromic inks have proven to be a promising security encoding approach for making commercially available products less susceptible to forgery. However, thermochromic inks have been plagued with poor durability. Thus, self-healable hydrogels can be used as self-repair inks with better durability. Herein, we combined hybrid cellulose nanofibers (CNFs) and sodium alginate (SA) with anthocyanidin(Cy)-based Brassica oleracea L. var. capitata extract in the existence of mordant (ferrous sulfate) to create a self-healing ink for authentication. CNFs were used as a reinforcement agent to enhance the mechanical strength of the sodium alginate hydrogel. Both durability and thermal stability were ensured using self-healing inks. Red cabbage was used to extract Cy-based chromophore as an environmentally friendly spectroscopic probe for immobilization into SA. Using varying concentrations of anthocyanidin, self-healable composite hydrogels (Cy@SA) with thermochromic properties were provided. Using the CIE Lab color coordinate system, homogeneous purple (569 nm) films were printed onto a sheet surface. Upon heating from 25 to 70 °C, the purple color changed to red (433 nm). Transmission electron microscopy was applied to study anthocyanidin/mordant (Cy/M) nanoparticles (NPs). The properties of the applied prints were analyzed using several methods. Both the hydrogel and stamped sheets were tested for their mechanical and rheological characteristics, respectively. Research on the nanocomposite ink (Cy@SA) antibacterial properties and cytotoxicity was also conducted.

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).

Facile synthesis and characterization of Fe3O4/analcime nanocomposite for the efficient removal of Cu(II) and Cd(II) ions from aqueous media.

In the water purification field, heavy metal pollution is a problem that causes severe risk aversion. This study aimed to examine the disposal of cadmium and copper ions from aqueous solutions by a novel Fe3O4/analcime nanocomposite. A field emission scanning electron microscope (FE-SEM), Fourier transform infrared spectroscopy (FT-IR), and X-ray diffraction were used to characterize the synthesized products. The FE-SEM images showed that the analcime and Fe3O4 samples consist of polyhedral and quasi-spherical shapes with average diameters of 923.28 and 28.57 nm, respectively. Besides, the Fe3O4/analcime nanocomposite consists of polyhedral and quasi-spherical shapes with average diameters of 1100.00 nm. The greatest uptake capability of the Fe3O4/analcime nanocomposite toward the copper and cadmium ions is 176.68 and 203.67 mg/g, respectively. The pseudo-second-order kinetic model and Langmuir equilibrium isotherm best describe the uptake of copper and cadmium ions using the Fe3O4/analcime nanocomposite. The uptake of copper and cadmium ions using the Fe3O4/analcime nanocomposite is exothermic and chemical in nature.

Functionalization of Silica Nanoparticles by 5-Chloro-8-quinolinol as a New Nanocomposite for the Efficient Removal and Preconcentration of Al3+ Ions from Water Samples.

In this work, silica nanoparticles were modified by 5-chloro-8-quinolinol as a new nanocomposite for the efficient elimination and preconcentration of Al3+ ions from several water sources. The fabricated composite was characterized utilizing XRD, SEM, FT-IR, TEM, CHN elemental analyzer, and N2 adsorption/desorption analyzer. The XRD demonstrated the existence of a wide peak at 2θ = 30°. Also, all the peaks of silica were severely reduced, which confirms the success of loading the 5-chloro-8-quinolinol on the surface of the silica. The SEM and TEM images demonstrated that the composite resembled cotton, and this confirms that 5-chloro-8-quinolinol was successfully loaded on the silica surface. The specific surface area, the average pore size, and the total pore volume of the synthesized composite are 80.53 m2/g, 3.26 nm, and 0.185 cc/g, respectively. In addition, the greatest uptake capacity of the synthesized composite toward aluminum ions is 95.06 mg/g. The results indicated that the adsorption of aluminum ions onto the silica/5-chloro-8-quinolinol composite follows the Langmuir isotherm and pseudo-second-order model. Moreover, the adsorption of aluminum ions by the silica/5-chloro-8-quinolinol composite is spontaneous, chemical, and thermodynamically favorable. The values of % recovery were more than 97%, whereas the values of % RSD were less than 3.5%. Hence, this confirms the effectiveness of the proposed method in the determination of aluminum ions in real water samples.

Preparation of carbon dots-embedded fluorescent carboxymethyl cellulose hydrogel for anticounterfeiting applications.

Fluorescent inks have been emerged as a desirable encoding technique to enhance anticounterfeiting printing of commercial goods. However, significant drawbacks with fluorescent inks, such as poor durability, low efficiency, and high cost. Herein, we describe the preparation of a self-healing authentication ink based on carboxymethyl cellulose (CMC) hydrogel immobilized with nitrogen-doped carbon dots (NCD) nanoparticles (NPs) for cutting-edge anticounterfeiting applications. Security inks that self-heal are very durable. Under ambient conditions, the prepared NCD@CMC hydrogel could self-heal with a high healing efficiency. It might stick to diverse surfaces such as plastic, glass and paper sheets. The self-healing composite ink demonstrated outstanding photostability under UV light. Straightforward and environmentally friendly method was applied on the agricultural waste of rice straw toward the production of NCD using hydrothermal carbonization in an aqueous medium, and in the presence of NH4OH as an inexpensive passivating agent. The quantum yield (QY) for NCD reached 24.09 %. Various concentrations of NCD NPs were employed to produce self-healable nanocomposite inks with a variety of emission properties. Stamping homogeneous films onto paper surfaces produced a transparent layer. The CIE Lab and emission spectra of prints independently verified the capability of NCD nanocomposite inks to vary their color to blue under UV illumination. To measure the particle diameter of the prepared NCD, their morphological characteristics were examined by transmission electron microscopy (TEM) to indicate diameters of 10-25 nm. Utilizing various analytical techniques, the morphology and chemical composition of the fluorescent prints were examined. We examined the mechanical qualities of the stamped papers as well as the rheological characteristics of the ink hydrogel. Due to their colorless appearance, the excitation band of the printed films was peaked at 364 nm, while their emission was peaked at 465 nm. The current smart ink holds high potential for numerous applications like smart packaging and authentication, and shows great promise as a practical and mass production approach for easily creating anticounterfeiting stamps.

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.

Development and Validation of Chemometrics-Assisted Green UPLC-MS/MS Bioanalytical Method for Simultaneous Estimation of Capecitabine and Lapatinib in Rat Plasma.

A chemometrics-oriented green ultra-performance liquid chromatography-mass spectrometry/mass spectrometry method was developed and validated for the first-time simultaneous estimation of capecitabine (CAP) and lapatinib (LPB) along with imatinib (as internal standard (IS)) in rat plasma. Analytes were extracted using ethyl acetate as the liquid-liquid extraction media. In the pre-development phase, principles of analytical eco-scale were used to confirm method greenness. Subsequently, vital method variables, influencing method robustness and performance, were optimized using a chemometrics-based quality-by-design approach. Chromatography was achieved on a BEH C18 (100 × 2.1 mm, 1.7 µm) using isocratic flow (0.5 mL.min-1) of mobile phase acetonitrile (0.1% formic acid):0.002 M ammonium acetate in water as the mobile phase. The mass spectrometric detections were carried out in multiple reaction monitoring modes with precursor-to-product ion transitions with m/z 360.037 → 244.076 for CAP, m/z 581.431 → 365.047 LPB and m/z 494.526 → 394.141 for IS. The bioanalytical method validation studies were performed, ensuring regulatory compliance. Linearity (r2> 0.99) over analyte concentrations ranging from 5 and 40 ng.mL-1 was observed, while acceptable values were obtained for all other validation parameters. In a nutshell, a robust and green bioanalytical method was developed and applied for the simultaneous estimation of two anticancer agents from rat plasma.

UPLC-MS/MS Method Validation for Estimation of Resveratrol in Rat Skin from Liposphere Gel Formulation and Its Application to Dermatokinetic Studies in Rats.

For the quantification of resveratrol (RV) in the Wistar rat skin, an ultra-performance liquid chromatography-mass spectrometric (UPLC-MS/MS) method was developed and validated on ACQUITY UPLC BEH C18 column (1.7 µm). The mobile phase ratio of methanol (A) and 2% formic acid (B) (ratio 10: 90% v/v, 80: 20 v/v) at isocratic elution with flow rate 0.3 mL/min, and run time 3 min was used for analysis. In addition, the use of multiple reaction monitoring (MRM)/ES+ mode to detect the analytes and to track parents to daughter ion transition of 229.17 > 107.04 m/z (time scan 3 min, retention time 1.48) for RV and curcumin as an internal standard shows 369.16 > 176.93m/z (scan time is 2.80 min, retention time is 1.11), respectively. Linearity was observed in the range of 2.5 to 2,000 ng/mL (R2 = 0.987). Precision and accuracy on rat skin were within the acceptability range (RE%: ±15; RSD%: ±15). Moreover, it showed a good percentage recovery and found within acceptance limit 90-110%. Lower limit of detection and quantitation for the method observed to be 2.5 and 20 ng.mL-1, respectively. Method application indicated successful determination of dermatokinetics parameters of RV from lipospheres gel and suspension in the rats.

Crotamiton-loaded tea tree oil containing phospholipid-based microemulsion hydrogel for scabies treatment: in vitro, in vivo evaluation, and dermatokinetic studies.

Crotamiton (CRT) is a commonly approved drug prescribed for the scabies treatment in many countries across the globe. However, poor aqueous solubility and low bioavailability, and side effects restrict its use. To avoid such issues, an appropriate carrier system is necessary which can address the aforementioned challenges for attaining enhanced biopharmaceutical attributes. The current study intends to provide a detailed account on the development and evaluation of CRT-loaded microemulsion (ME) hydrogel formulation containing tea tree oil (TTO) for improved drug delivery for scabies treatment in a safe and effective manner. Pseudo-ternary phase diagrams were constructed with TTO as the oily phase, and Cremophor®EL was used as the surfactant in a mass ratio 2:1 with co-surfactants (mixture of phospholipid 90G and Transcutol®P), and aqueous solution as the external phase. The optimized drug-loaded ME formulation was evaluated for skin penetration, retention, compliance, and dermatokinetics. The nonirritant behavior of the formulation was revealed by skin histopathology, which showed no changes in normal skin histology. In comparison to the conventional product, dermatokinetic experiments revealed that CRT has greater penetration and distribution in the epidermis of the mice skin. The findings imply that the proposed lipid-based ME hydrogel can aid in the resolution of CRT issues by providing a better and safer delivery option to epidermis and deeper epidermis in substantial quantities.

Systematic development of lectin conjugated microspheres for nose-to-brain delivery of rivastigmine for the treatment of Alzheimer's disease.

The current study focuses on development of nasal mucoadhesive microspheres for nose-to-brain delivery of rivastigmine for Alzheimer treatment. A systematic development was employed for optimization of the formulation and process parameters influential on the quality attributes of the microspheres. The risk assessment study revealed major influence of the polymer concentration (ethylcellulose: chitosan), the concentration of surfactant solution (polyvinyl alcohol), and stirring speed as the critical factors for optimization of the microspheres. These factors were systematically optimized using Box-Behnken design and microspheres were evaluated for the particle size, entrapment efficiency, and in vitro drug release as the response variables. The optimized microspheres containing 4.4% wt/vol polymers, 1% wt/vol surfactant, and stirring speed at 1500 rpm showed particle size of 19.9 µm, entrapment efficiency of 77.8%, and drug release parameters as T80% of 7.3 h. The surface modification of microspheres was performed with lectin by carbodiimide activation reaction and confirmed by difference in surface charge before and after chemical functionalization by zeta potential measurement which was found to be - 25.7 mV and 20.5 mV, respectively. Ex vivo study for bioadhesion strength evaluation on goat nasal mucosa indicated a significant difference (p < 0.001) between the plain (29%) and lectin functionalized microspheres (64%). In vivo behavioral and biochemical studies in the rats treated with lectin functionalized microspheres showed markedly better memory-retention vis-à-vis test and pure drug solution treated rats (p < 0.001). In a nutshell, the present studies showed successful development of nasal microspheres for enhanced brain delivery of rivastigmine for Alzheimer's treatment.

Solution blowing spinning technology and plasma-assisted oxidation-reduction process toward green development of electrically conductive cellulose nanofibers.

Cellulose fibers have been one of the most common fibers due to their biodegradability, excellent mechanical properties, biocompatibility, high absorption ability, cheapness and renewability. In this study, novel, simple and green method is concerned with the production of multifunctional cellulose nanofibers (CNFs). Nanocomposites consisting of silver nanoparticles (AgNPs) and polyaniline (PANi) were in situ synthesized into plasma-pretreated cellulosic nanofibers fabricated by solution blowing spinning technique. The produced cellulose acetate nanofibers were then subjected to deacetylation followed by plasma-activation followed by a treatment with aniline and silver nitrate (AgNO3) in the presence of ammonium acetate. Plasma-assisted oxidation polymerization process of aniline into PANi associated with a reduction of Ag+ into AgNPs results in their permanent insolubility into the surface of the cellulose nanofibers. The morphologies and elemental contents were determined by polarizing optical microscope (POM), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), energy-dispersive X-ray patterns and scanning electron microscopy (SEM). Additionally, transmission electron microscope (TEM) was applied to explore the morphologies of silver nanoparticles and PANi showing particle diameter between 12 and 25 nm. The antimicrobial Ag NPs were formed from an aqueous medium of silver nitrate by taking the reduction ability advantage of the electrically active PANi. The immobilization of polyaniline and silver nanoparticles into the surface of the cellulose nanofibers enhanced its electrical conductivity. The produced CNFs demonstrated a high UV protection as well as antibacterial activity.

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.

Development and validation of a new UPLC-MS/MS method for quantification of ganoderic acid-A loaded nanolipidic carrier in rat plasma and application to pharmacokinetic studies.

A systematic methodology was used to quantify ganoderic acid-A (GA-A) loaded nano-lipid carriers (NLC) in rat plasma using UPLC-MS/MS. Separation of the analyte was achieved using ACQUITY UPLC BEH C18 column (1.7 µm) and mobile phase as water containing 0.1% Acetonitrile (40: 60% v/v) at a flow rate of 0.4 mL·min-1. The analyte was detected using MRM mode to track precursor-to-product ion transitions of 515.37 â†’ 285.31 m/z (time scan of 2 min) for GA-A, and 175.11 â†’ 115.08 m/z (time scan of 4 min) for ascorbic acid as an internal standard (IS), respectively. The developed method was validated for linearity, accuracy, within and between day precisions, limit of quantification and recovery of the analyte. The results indicated intra and inter-day consistency and precision values were found to be within the acceptance limit for the plasma samples. The method applicability for determination of pharmacokinetic parameters of GA-A was assessed after oral administration of free GA-A solution and GA-A-loaded NLC, which indicated significant difference (p < 0.05) in the rate and extent of absorption parameters of GA-A from the NLC formulation vis-à-vis the plain solution. Overall, the studies construed successful development and application of UPLC-MS/MS method for estimation of GA-A in the lipidic formulation.

Nano-MOFs as targeted drug delivery agents to combat antibiotic-resistant bacterial infections.

The drug resistance of bacteria is a significant threat to human civilization while the action of antibiotics against drug-resistant bacteria is severely limited owing to the hydrophobic nature of drug molecules, which unquestionably inhibit its permanency for clinical applications. The antibacterial action of nanomaterials offers major modalities to combat drug resistance of bacteria. The current work reports the use of nano-metal-organic frameworks encapsulating drug molecules to enhance its antibacterial activity against model drug-resistant bacteria and biofilm of the bacteria. We have attached rifampicin (RF), a well-documented antituberculosis drug with tremendous pharmacological significance, into the pore surface of zeolitic imidazolate framework 8 (ZIF8) by a simple synthetic procedure. The synthesized ZIF8 has been characterized using the X-ray diffraction (XRD) method before and after drug encapsulation. The electron microscopic strategies such as scanning electron microscope and transmission electron microscope methods were performed to characterize the binding between ZIF8 and RF. We have also performed picosecond-resolved fluorescence spectroscopy to validate the formation of the ZIF8-RF nanohybrids (NHs). The drug release profile experiment demonstrates that ZIF8-RF depicts pH-responsive drug delivery and is ideal for targeting bacterial disease corresponding to its inherent acidic nature. Most remarkably, ZIF8-RF gives enhanced antibacterial activity against methicillin-resistant Staphylococcus aureus bacteria and also prompts entire damage of structurally robust bacterial biofilms. Overall, the present study depicts a detailed physical insight for manufactured antibiotic-encapsulated NHs presenting tremendous antimicrobial activity that can be beneficial for manifold practical applications.

A New Reactive Ketenaminal: Synthesis, Coupling Reaction, Tautomeric Study, Docking and Antimicrobial Evaluation of the Products.

BACKGROUND: One of the most successful reagents used in the synthesis of the reactive enaminone is DMF-DMA, but it is very expensive with harmful effects on the human health and reacts with special compounds to generate the enaminone such as active methylene centers. AIM: In this article, we synthesized a new ketenaminal by simple method with inexpensive reagents (through desulfurization in diphenylether). METHODS: Thus, a novel reactive ketenaminal (enaminone) was synthesized from the desulfurization of 2-((2-(4-chlorophenyl)-2-oxoethyl)thio)-5,7-bis(4-methoxyphenyl)pyrido[2,3-d]pyrimidin- 4(3H)-one with diphenylether. The starting keteneaminal was coupled with diazotized anilines via the known coupling conditions to give a new series of 2-(4-chlorophenyl)-1-(2-(arylhydrazono)-2- oxoethyl)-5,7-bis(4-methoxy-phenyl)pyrido[2,3-d]pyrimidin-4(1H)-ones. RESULTS: The structures of the new compounds were elucidated based on their IR, 1H-NMR, 13CNMR, and Mass spectra. Moreover, the potency of these compounds as antimicrobial agents has been evaluated. The results showed that some of the products have high activity nearly equal to that of the used standard antibiotic. Additionally, the docking study was done to get the binding mode of the synthesized compounds with the binding site of the DHFR enzyme. The results of molecular docking of the synthesized arylhydrazono compounds are able to fit in DHFR binding site with binding energies ranging from -4.989 to -8.178 Kcal/mol. CONCLUSION: Our goal was achieved in this context by the synthesis of new ketenaminal from inexpensive reagents, which was utilized in the preparation of bioactive arylhydrazone derivatives.

Enhanced Water Stability and Photoresponsivity in Metal-Organic Framework (MOF): A Potential Tool to Combat Drug-resistant Bacteria.

In this work, we have successfully synthesized a bimetallic (Zinc and Cobalt) Zeolitic Imidazolate Framework (Zn50Co50-ZIF), a class in a wider microporous Metal-Organic Framework (MOF) family. The synthesized nanostructures maintain both water stability like ZIF-8 (solely Zn containing) and charge transfer electronic band in the visible optical spectrum as ZIF-67 (solely Co containing). Crystal structure from XRD, high resolution transmission electron microscopy (HRTEM) followed by elemental mapping (EDAX) confirm structural stability and omnipresence of the metal atoms (Zn and Co) across the nanomaterial with equal proportion. Existence of charge transfer state consistent with ZIF67 and intact ultrafast excited state dynamics of the imidazolate moiety in both ZIF-8 and ZIF-67, is evidenced from steady state and time resolved optical spectroscopy. The thermal and aqueous stabilities of Zn50Co50-ZIF are found to be better than ZIF-67 but comparable to ZIF-8 as evidenced by solubility, scanning electron microscopy (SEM) and XRD studies of the material in water. We have evaluated the photoinduced ROS generation by the mixed ZIF employing dichloro-dihydro-fluorescein diacetate (DCFH-DA) assay. We have also explored the potentiality of the synthesized material for the alternate remediation of methicillin resistant Staphylococcus aureus (MRSA) infection through the photoinduced reactive oxygen species (ROS) generation and methylene blue (MB) degradation kinetics.

Synthesis of new Cu(II)-benzohydrazide nanometer complexes, spectral, modeling, CT-DNA binding with potential anti-inflammatory and anti-allergic theoretical features.

New nanometer Cu(II)-benzohydrazide complexes were synthesized and characterized. Mono negative tetra-dentate mode is the general feature proposed for all coordinating ligands. Variable structural forms were established, square-planer, tetrahedral and octahedral arrangements around copper centers. XRD and TEM studies displayed a nanometer size for crystalline compounds. TGA analysis of new complexes showed low thermal stability due to the presence of crystal water molecules. Kinetic parameters were calculated using two comparative methods for assertion. ESR study was performed on three chosen complexes to estimate essential spectral parameters and assert on proposed geometries. Gaussian09 software program and applying DFT/B3LYP method was used for optimizing all structures to give the best arrangement for atoms. Essential indexes were extracted from log files as well as other indexes were computed based on frontier energy gaps. Potential theoretical anti-inflammatory, antitumor and anti-allergic studies were executed using Autodock 4.2 tools. Essential energies were calculated over docking complexes corresponding to 5HN1, 5AV1 and 4H1L protein receptors for three pathogens (inflammation, liver cancer and allergy, respectively). H2L5 ligand displays significant activity towards inflammation and allergy diseases. Such potential feature will give a well insight about their biological attitude in future experimentation.