Schiff Base Compound Research Articles

2,4-dihydroxybenzaldehyde based Schiff base derivatives as an effective corrosion inhibitor for steel corrosion in 1 M hydrochloric acid solution

The present research is centered on Schiff base derivatives such as 4-((hexylimino)methyl)benzene-1,3-diol (HIMB) and 4,4′-((1E,1′E)-(hexane-1,6-diylbis(azaneylylidene))bis(methaneylylidene))bis(benzene-1,3-diol) (HAMB). FTIR and 1H NMR were used to determine the structure of the produced Schiff base compounds. Furthermore, gravimetric and electrochemical methods were used to investigate the efficacy of these compounds to suppress corrosion of carbon steel oil well pipes in filtered formation water solution containing 1 M hydrochloric acid. Experiments at various concentrations allowed us to assess HIMB and HAMB's inhibitory efficacy and adsorption behavior. The investigated inhibitors become further active at preventing as concentration increases. The potentiodynamic polarization investigation found that HIMB and HAMB both inhibit cathodic and anodic processes. Affording to impedance (EIS) information, the charge transfer resistance (Rct) increases when HIMB and HAMB concentrations grow. Adsorption of investigated inhibitors at the carbon steel according to Langmuir isotherm model was measured using gravimetric measurements. The presence of a membrane of HIMB and HAMB inhibitors on top of the carbon steel surface of oil well pipes was supported by theoretical data as well as experimental tests.

Anticorrosion Agents for Carbon Steel in Acidic Environments: Synthesis and Quantum Chemical Analysis of New Schiff Base Compounds with Benzylidene.

Novel Schiff bases (SBs), namely, N1,N2-bis(2-(((E)-4-chlorobenzylidene)amino)ethyl)ethane-1,2-diamine (I), N1,N2-bis(2-(((E)-4-(dimethylamino)benzylidene)amino)ethyl)ethane-1,2-diamine (II), and N1,N'1-(ethane-1,2-diyl)bis(N2-((((Z)-4-dimethylamino)benzylidene) amino)methylethane-1,2-diamine) (III), were prepared and characterized by using elemental analysis, IR, and 1H NMR spectroscopy. For assessing carbon steel in diverse settings, with and without inhibitors at varying concentrations, electrochemical frequency modulation (EFM), electrochemical impedance spectroscopy (EIS), and potentiodynamic polarization (PP) techniques were employed. The results showed that the synthesized inhibitors effectively decreased the corrosion rate of carbon steel in acidic media and the inhibition efficiency reached up to 93% for compound III at a concentration of 250 ppm. In addition, all prepared compounds were successful as anticorrosion agents, and the inhibition mechanism followed chemisorption from the Langmuir isotherm. The data obtained from the theoretical analysis show that the efficiency of the prepared compounds was in the order III < II < I. Furthermore, quantum chemical calculations were performed to gain insight into the electronic structure of the compounds. The analysis of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) showed that compound III had the highest surface coverage due to its specific molecular structure and spacer. This observation agreed well with the Langmuir adsorption data.

Enzyme inhibitory potential of some indole Schiff bases on acetylcholinesterase and human carbonic anhydrase isoforms I and II enzymes: an in vitro and molecular docking study

In this study, the in vitro effects of some indole Schiff bases on acetylcholinesterase and human carbonic anhydrase isoforms I and II were investigated. A series of N-methylindole hydrazide/hydrazone derivatives (1a-1t) were tested on these enzymes. The interactions of the synthesized indole derivatives with target enzymes were studied by molecular docking methodology. The results revealed that indole derivative Schiff base compounds inhibited the enzymes significantly. Ki values for hCAI isoenzyme were determined to be in the range of 36.18 ± 3.07–224.29 ± 5.78 nM; for the hCAII isoenzyme in the range of 31.30 ± 2.63–201.64 ± 7.25 nM; for acetylcholinesterase in the range of 6.82 ± 0.72–110.30 ± 9.26 nM. Compared to the control compound Acetazolamide (AZA), 1k and 1p were found to have the best inhibitory effect for hCAI; 1p was found to be the best inhibitory effect for hCAII. Compared to the control compound Tacrine (TAC), 1s showed the best inhibitory effect for AChE. In vitro results were verified with the results obtained by docking studies and interactions with enzymes were demonstrated. Communicated by Ramaswamy H. Sarma

Development of pH-responsive intelligent and active films based on pectin incorporating Schiff base (Phenylalanine/syringaldehyde) for monitoring and preservation of fruits

This study aimed to develop pectin-based films by incorporating Schiff base compounds (SPS) synthesized by phenylalanine and syringaldehyde. The SEM images showed good compatibility between SPS and pectin matrix. The interaction of SPS and pectin matrix was analyzed by FTIR and XRD. Results indicated that the cross-linking effects between SPS and pectin matrix improved the thermal stability, water resistance and light shielding ability of the films. The incorporation of SPS in the films scavenged more than 80% of DPPH and ABTS free radicals, exhibited sustained antimicrobial ability against S. aureus, E. coli and B. cinerea, and showed significant color changes as pH-responsive films. Especially, the intelligent active coating/films inhibited the quality deterioration of cherry tomatoes and fresh-cut mangoes, and monitored the freshness of fresh-cut mangoes during storage. Therefore, the SPS/PE films have a potential application in maintaining fruit quality and monitoring the freshness of fresh-cut fruit.

Novel Silicon-based schiff-base as corrosion inhibitor for anti-corrosion behavior of API 5L Grade B in 1M HCl

The efficiency inhibition of the novel Schiff-base compound named o-(2-(12-(2-((((E)-(5- (hydroxymethyl)furan-2-yl)methylene)carbamothioyl)oxy)ethyl)-1,7,9,15-tetraoxa-4,12-diaza-8- silaspipiro[7.7]pentadecan-4-yl)ethyl)(5-(hydroxymethyl)furan-2-yl)methylene)carbamothioate, for corrosion of API 5L B in aqueous media of 1 M HCl was assessed. The synthesized compound was characterized by 1H NMR, 13C NMR and FT-IR spectroscopy. Using electrochemical impedance espectroscopy, potentiodynamic polarization, atomic force microscopy, scanning electron microscopy and quantum chemical measurements, the behavior and corrosion protection mechanism of carbon steel was studied under the mentioned conditions. The optimizations of the geometry, was conducted utilizing the density functional theory methods. Measurements of potentiodynamic polarization showed the action of the intended inhibitor as a mixed inhibitor in the acid solution. As shown by the electrochemical impedance results, the charge transfer resistance was elevated and the double layer capacity showed a reduction by adding the inhibitor. According to the study of adsorption isotherms, the inhibitor adsorption in the solution on the steel surface matching with the Langmuir adsorption isotherm. The adsorption was a spontaneous process and the amount of the adsorption free energy reflected the chemical and physical occurrence of adsorption. Using atomic force microscopy and scanning electron microscopy investigations, the result of electrochemical methods was confirmed. The Monte Carlo and Molecular Dynamics simulation proved the flat adsorption of the inhibitor just on one side of the molecule, leading to exposing its adsorption centers to the steel surface. They were rather high, and it was in agreement with the experimental data acquired to date.

Solution stage fluorescence and anticancer properties of azomethine compounds from sulpha drugs: Synthesis, experimental and theoretical insights

In this comprehensive scientific study, we present the synthesis, characterization, and detailed analysis of two Schiff base compounds, (E)-4-((4-bromobenzylidene)amino)-N-(thiazole-2-yl)benzenesulfonamide (4BRTH) and (E)-4-((1-phenylethylidene)amino)-N-(thiazole-2-yl)benzenesulfonamide (APTH). These Schiff bases were synthesized from sulfathiazole, 4-bromobenzaldehyde, and acetophenone, employing acid-catalyzed reactions. The compounds were characterized using spectroscopic techniques, including UV, IR, and NMR. Notably, the UV spectra revealed absorption peaks at 295, 328, and 345 nm for 4BRTH and 270, 295, and 325 nm for APTH, with calculated oscillator strengths of 0.497, 0.3637, and 0.4138 for 4BRTH and 0.4841, 0.0005, and 0.1247 for APTH. Furthermore, fluorescence studies indicated unique emission peaks at 401 and 706 nm for 4BRTH and 412 and 725 nm for APTH, with excitation wavelengths at 297 nm for 4BRTH and 289 nm for APTH. The compounds displayed fluorescence characteristics, further showcasing their potential as fluorescent probes. Computational simulations were performed using various theoretical levels, including DFT calculations with the B3LYP functional and cc-pVDZ basis sets. The HOMO-LUMO gap was found to be 1.83 eV for 4BRTH and 2.04 eV for APTH, suggesting their reactivity towards other molecules. Theoretical binding energies from molecular docking studies against the breast cancer-related protein 6NLV revealed binding affinities of -18.63 kcal/mol for 4BRTH and -19.84 kcal/mol for APTH, providing insights into their potential anti-cancer activity. Moreover, in vitro anti-cancer assays conducted on MCF7 breast cancer cells demonstrated that both compounds exhibited anti-cancer activity with IC50 values. Importantly, the IC50 values were within the range of the standard anti-cancer drug cisplatin, which had an IC50 value of 62.5 μg/mL. These findings underscore the potential of 4BRTH and APTH as candidates for further anti-cancer drug development.

Formation, biomolecular interaction and cytotoxicity studies of new organoruthenium Schiff base compounds

Cytotoxic effects of arene ruthenium(II) compounds have been fine-tuned by the inherent lipophilic character of their arene moiety and the inclusion of different biomarkers within their coordination spheres. Herein, we demonstrate the formation and characterization of novel diamagnetic p-cymene ruthenium compounds: (µ-S)2[Ru(η6-p-cymene)(tmc)]2(PF6)2 (1) (Htmc = 1-((thiophen-2-yl)methylene)thiosemicarbazide), [Ru(η6-p-cymene)(ap)Cl](PF6) (2) (ap = 4-aminoantipyrene), [Ru(η6-p-cymene)(cinap)Cl](PF6) (3) (cinap = 1,5-dimethyl-2-phenyl-4-10-1,2-dihydro-3H-pyrazol-3-one), and [Ru(η6-p-cymene)(cumbh)Cl] (4) (cumbh = N-(4-isopropylbenzylidene)benzohydrazide)). The compounds were less toxic than the cisplatin and NAMI-A controls in all cell lines tested and, except for 3, were generally more cytotoxic to the breast cancer cells than the HeLa cells, displaying half maximal inhibitory concentration (IC50) values in the micromolar range. The effect of compounds 1–4 on long-term survival using a clonogenic assay was assessed in the TNBC HCC1806 cell, where all the compounds reduced colony formation thus adversely affected the long-term survival of the HCC1806 cells. Inhibitory effects of the compounds 1–4 on Topoisomerase I (Topo I) function were assessed. Biomolecular interaction investigations between human genomic DNA and the individual metal complexes indicated that they are likely groove-binders or partial intercalators with intrinsic binding constants in the order of 104 M−1.

Schiff base compounds constructed from pyrazole–acetamide: Synthesis, spectroscopic characterization, crystal structure, DFT, molecular docking and antioxidant activity

Two new Schiff base compounds, namely N-(2-((4-(dimethylamino)benzylidene)amino)phenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide (DBPA) and N-(2-((4-methoxybenzylidene)amino)phenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide (MBPA), have been synthesized through the condensation of N-(2-aminophenyl)-2-(5-methyl-1H-pyrazol-3-yl)acetamide (A) with aromatic aldehydes. Their structures have been elucidated on the basis on spectral data (1H NMR, 13C NMR ESI-MS) and confirmed by a single-crystal X-ray diffraction analysis. Thus, the crystallographic studies showed that the analysis of the crystal packing of DBPA and MBPA revealed 1D and 2D supramolecular architectures, respectively, via various hydrogen bonding interactions. Moreover, the evaluation of compounds A, DBPA and MBPA for their antioxidant activity against DPPH and ABTS radical scavenging assay, and reduction potency assay has been undertaken. using quercetin, Trolox and catechin as standard references respectively. The results obtained showed that DBPA appeared more hydrogen radical donor while MBPA appeared more electron donor. The comparison of the activities of the studied three molecules was carried out using both DFT and molecular docking calculations. Furthermore, ADME/T calculations have been made in order to show that these compounds can be used as potent drugs.

Synthesis and applications of novel Schiff base derivatives as corrosion inhibitors and additives for improvement of reinforced concrete

The studied Schiff-base compounds in this work are multitasked investigated as corrosion inhibitors and also, to improve the physical and mechanical properties of reinforced concrete. The efficiency inhibition of the two novel Schiff-base compounds named (DHSiMF) and (DHSiB) for corrosion of carbon-steel in aqueous media of 1 M HCl was assessed via electrochemical methods and loss in weight. FT-IR, 1H-NMR spectra and elemental analysis were used to confirm the structure of such compounds. It was found to have successful inhibition even at low concentrations in tested media, as an increase in inhibitor concentration led to an improvement in the inhibition efficiency. The weight loss results clearly demonstrate that DHSiMF of C-steel in 1 M HCl has a higher inhibition efficiency than DHSiB, with a maximum inhibition efficiency (85%) attained at 1 × 10–2 M from DHSiMF. Electrochemical experiments likewise revealed the same order, but with a maximal inhibitory efficiency of 98.1%. The addition of inhibitors to the corrosive media dramatically changed the anodic Tafel constants (βa) and cathodic Tafel constants (βc), indicating a mixed type nature. Electrochemical polarization curves illustrated the functions of mixed-type inhibition and the action of adsorption matching with the Langmuir adsorption isotherm. The ∆Gads values for DHSiMF and DHSiB at temperatures (ranging from 303 to 333 K) are − 34.42 kilojoule/mole to − 37.51 kilojoule/mole. These values indicate that the compounds’ adsorption types are chemo-physical adsorption. X-ray diffraction (XRD) and Scanning electron microscopy (SEM) experiments were used to check the existence of the protection layer on the surface of carbon steel by analyzing the morphologies of the corrosion effects and the formed chemical compositions of the corrosion outcomes. For the concrete, the findings suggest that the chemical reaction that takes place between the DHSiMF and DHSiB and the concrete mix will result in an increase in the flexural strength, the compressive strength, and the indirect tensile strength of the concrete that is made of the gravel and dolomite aggregate.

Evaluation of O-vanillin derived schiff-base intumescent flame retardants in epoxy resin applications: Flame retardancy, smoke emission, and mechanical property

A Schiff base flame retardant, identified as 6,6′-((1E,1′E)-((methylenebis(4,1-phenylene))bis(azanylylidene))bis(methanylylidene))bis(2-methoxyphenol) (OV-DDM), was synthesized in this study using O-vanillin and 4,4′-diaminodiphenylmethane. A flame retardant was formulated by combining OV-DDM and ammonium polyphosphate (APP) to modify commercially available epoxy resins. In a comparative analysis between the unmodified epoxy resin and its modified version with integrated flame retardants, significant enhancements were discerned in the flame retardant properties of the latter. The ultimate oxygen index (UL-94 V-0 grade) for the epoxy resin treated with flame retardants was 28.9%. considerable augmentation in the flame retardant index (FRI) was recorded. Four distinct methods resulted in epoxy resins with superior FRIs (exceeding 10), and the highest observed value was 21.4. Adding OV-DDM/APP to epoxy resins does not affect their energy storage modulus and mechanical properties, and there is a small increase in these properties. The OV-DDM/APP compound facilitated the formation of a densely expanded carbon residue structure, thereby improving fire safety performance. The current study introduces a simple approach for incorporating Schiff base compounds into flame retardant epoxy resin, suggesting considerable potential for this resin as an effective intumescent flame retardant.

Study on benzylidine derivatives as corrosion inhibitors for mild steel in 15% HCl medium: Experimental & theoretical investigation

Corrosion inhibitors are added to acid solutions used during industrial cleaning and descaling procedures to reduce the metallic corrosion. In the present study, benzylidine Schiff base compounds namely 2-((Z)-(4-((E)-(3,4-dimethoxybenzylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-ylidene)amino)benzoicacid (DBAB) & (E)N′(4((E)(3,4-dimethoxybenzylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-ylidene)-2-hydroxybenzohydrazide (DBAH) were prepared and their corrosion inhibition behavior and adsorption properties were studied by using WL (weight loss), PDP (potentiodynamic polarization) along with EIS (electrochemical impedance spectroscopy) methods for mild steel (MS) in 15% HCl solution at different temperatures. The outcomes indicated that DBAH and DBAB offered inhibition efficacy of 96.98% and 94.01% at 120 ppm concentration, respectively. The potentiodynamic polarization studies showed that both inhibitors act as mixed type inhibitor and undergo effective mixed-type adsorption at MS facet. Surface analysis of corroded samples performed by FESEM, AFM and XPS confirmed the establishment of corrosion protective inhibitor film at the MS facet. Additionally, MCS (Monte carlo simulation) and DFT studies support the experimental results obtained by weight loss and electrochemical methods.

Synthesis and Biological Evolution of Some Heterocyclic Derivatives

Heterocyclic compounds, owing to their diverse applications including pharmaceuticals and industrial use, hold a prominent position within organic chemistry. This study focused on the synthesis and characterization of Schiff base compounds as a subset of heterocyclic molecules. Compound [N1] was synthesized by condensing 3,4 Diamino benzoic acid and 4-Dimethyl amino benzaldehyde, followed by subsequent reactions to yield compounds [N2], [N3], [N4], and [N5]. Each compound was characterized through Fourier-transform infrared spectroscopy (FTIR). The FTIR spectra exhibited distinctive absorption bands signifying various functional groups within each compound. The spectra confirmed the presence of key bonds such as OH, C=O, C=N, C-H, and S-H within the compounds. This thorough characterization validated the successful synthesis of the Schiff base compounds and facilitated their structural analysis. The study underscores the importance of precise characterization in elucidating the structure and composition of novel compounds, contributing to the broader understanding of their potential applications.

Synthesis, molecular structure, experimental and theoretical characterization of 3-((2-(2,4-dinitrophenyl) hydrazone) methyl) pyridine- Carcinopreventive activity (in silico and in vitro investigation)

Schiff base compound 3-((2-(2, 4- Dinitrophenyl) hydrazone) methyl) pyridine (DNPHMP) has been synthesized and characterized. DNPHMP molecule was optimized using the B3LYP standard approach in combination with the 6–311++G (d, p) basis set. The Fukui function and MEP are used to identify the chemical reactive sites. Vibrational analysis was computed and investigated through experimental results. Fundamental frequencies and intensity of bands along with PED assignment are done. The HOMO-LUMO (electron donor and acceptor) plays an essential role in chemical stability and reactivity. The compound's experimental and computed electronic excitation state were analysed using UV–vis spectra with different solvents. Topological analysis (i.e., ELF, LOL, and RDG) is also analysed. NBO analysis is used to know about the bonding interactions between the molecules. NLO is done to verify the polarization properties of the compound. Drug likeness is obtained through the online portal. In vitro, studies of the synthesized compound are done against the A549 cell line. Both theoretical and experimental studies suggest that the DNPHMP molecule has Carcinopreventive activity against lung cancer cell line.

Synthesis of Mono and Bis-Substituted Compounds 1-(2-hydroxybenzylidene) Carbonohydrazide and 1, 5-bis(2-Hydroxybenzaldehyde) Carbohydrazone: Study Spectroscopy and X-ray Diffraction

The unsymmetric monocarbonohydrazide Schiff base (H5L1) (1) and the symmetric dicarbonohydrazone (H4L2) (2) were prepared from a monocondensation reaction between carbonohydrazide and 2-hydroxybenzaldehyde, respectively, in 1/1 and 1/2 ratio. The compounds were characterized by elemental analysis, 1H and 13C NMR and FTIR spectroscopy. The NMR and FTIR data analysis revealed that compounds (1) and (2) are in the amide form in the solid state as well as in DMSO solution. The molecular structure of each Schiff base compound has been elucidated by single crystal X-ray diffraction analysis. Compound H5L1 (1) crystallizes in the monoclinic system in P21/c space group with cell parameters: a = 17.0790(2) Å, b = 11.07410(10) Å, c = 10.56110(10) Å, b = 106.5730(10) °, V = 1914.49(3) Å3 , Z = 4, R1 = 0.0432, wR2 = 0.1275 . The compound H4L2 (2) crystallizes in the orthorhombic system in C2221 space group with cell parameters; a = 4.5494 (1) Å, b = 12.2213 (2) Å, c = 27.4001 (6) Å, V = 1523.43 (5) Å3 , Z = 4, R1 = 0.039 , wR2 = 0.125 . Both compounds exhibit inter and intramolecular hydrogen bonds which consolidate the structures into three-dimensional networks.

Blueberry anthocyanins extract inhibits advanced glycation end-products (AGEs) production and AGEs-stimulated inflammation in RAW264.7 cells.

Pharmacological interference is considered to be a successful approach to inhibit advanced glycation end-products (AGEs) production and to block AGEs-induced diseases. Some synthetic medicines are effective for inhibiting the glycation reaction, but they cannot be widely applied in clinical as a result of their side effects and security concerns. The present study uses blueberry anthocyanins extract (BAE) to attenuate AGEs formation and AGEs-induced inflammatory response in vitro. In a bovine serum albumin-glucose model, BAE showed similar inhibitory activity on AGEs compared to the synthetic anti-glycation agent (aminoguanidine). The results showed that BAE exhibit strong anti-glycative action by scavenging glycosylated intermediates (Schiff base, fructosamine and α-dicarbonyl compounds), attenuating the molecular aggregation and amyloid-like fibrils formation, and preventing conformational modification. Additionally, BAE was found to dose-dependently inhibit the AGEs-induced secretions of nitric oxide and pro-inflammatory cytokines (interleukin-6, monocyte chemoattractant protein-1 and tumor necrosis factor-α) in RAW264.7 cells. The anti-inflammation activity of BAE was mediated by down-regulating the expressions of critical inflammatory markers, inducible nitric oxide synthase and cyclooxygenase-2, through nuclear factor-kappa B signaling pathways inhibition. BAE could serve as a natural inhibitor for controlling AGEs and AGEs-induced chronic inflammation. © 2023 Society of Chemical Industry.

Anticorrosion Investigation of New Diazene-Based Schiff Base Derivatives as Safe Corrosion Inhibitors for API X65 Steel Pipelines in Acidic Oilfield Formation Water: Synthesis, Experimental, and Computational Studies.

The current study examines the evaluation of diazene-based Schiff base derivatives, namely, 4-((E)-(3-((E)-(hexylimino)methyl)-4-hydroxyphenyl)diazenyl)benzonitrile (S1) and 4-((E)-(3-((E)-(dodecylimino) methyl)-4-hydroxyphenyl)diazenyl)benzonitrile (S2). The structure elucidation of prepared the Schiff base compounds was performed by FTIR, 1H NMR, and 13C NMR. In addition, the corrosion inhibition capacity of these compounds was investigated for API X65 steel pipelines in 1 M HCl utilizing gravimetric and electrochemical methods. By conducting the experimental investigations at various doses, it was possible to assess the inhibition effectiveness and adsorption behavior of S1 and S2. With increasing concentration, both inhibitors became more effective at inhibiting corrosion. S1 and S2 suppressed both cathodic and anodic processes, as shown by the potentiodynamic polarization study. The charge transfer resistance (Rct) increased when S1 and S2 concentrations increased, according to the electrochemical impedance analysis (EIS) data. According to the Langmuir isotherm model, the adsorption of S1 and S2 inhibitors on carbon steel was discovered based on gravimetric measurements. The results were confirmed by theoretical data in addition to the experimental tests for the presence of S1 and S2 inhibitor films over the API X65 carbon steel surface.

A New Molecular Structure and Computational Analyses: DFT Studies, NLO Properties, ADMET Predictions, Biological Targets, and Docking Experiments

In this study, synthesis, characterization, optical, and in silico medicinal properties of a Schiff base compound, 4-((4,5-difluoro-2-hydroxybenzylidene)amino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-ol, were reported. X-ray, FTIR, and UV-vis spectra, including computational and experimental data, were used to characterize the Schiff base molecule. Pharmacophore analysis of the molecular structure was performed to investigate the active interaction centers that can interact with macromolecular biological targets. Since the synthesized Schiff base is not centrosymmetric, the NLO material potential was evaluated using the DFT approach, and it showed higher NLO efficacy compared to the reference molecule urea. Potential biological targets of the title compound were investigated using a web server (LigTMap). Top twelve candidate targets, including transferase, hydrolase, and kinase targets, were identified. According to the docking scores, the most potent target of the title compound was determined as vascular endothelial growth factor receptor 2 (PDB: 3VO3).

Synthesis, structural characterization by experimental and theoretical approaches of a new hydrazine derivative Schiff base compound

In this work, 6,6′-((1E,1′E)-hydrazine-1,2-diylidenebis(methanylylidene))bis(3,4-dimethoxyphenol), C18H20N2O6, which is a new symmetrical hydrazine derivative Schiff base compound was synthesized and characterized by elemental analysis, such as FT-IR and Raman, UV-Vis, NMR (1H and 13C) spectroscopies. In addition, the title compound’s thermal behavior was analyzed using TG/DTA techniques. The structure was determined by the X-ray diffraction (XRD) technique performed on a single crystal. Besides, computational methods were performed with the Density Functional Theory (DFT)/B3LYP method using the 6-311++G(d,p) basis set. The UV-Vis, chemical shifts for NMR, harmonic vibrational frequencies, infrared intensities, and Raman scattering activities in the ground state were performed same levels of theory. Intra- and inter-molecular interactions were determined using HS analysis. On the other hand, nucleophilic and electrophilic interactions were investigated using MEP and Fukui analysis. The experimental and computational results were compared comprehensively. To be able to examine the binding pattern of the compound with the PDB ID: 3BPF inhibitor targets were determined computationally by molecular docking studies. And also, HOMO and LUMO analysis, Mulliken and natural charge analysis, thermodynamic and non-linear optical properties were determined.

Green synthesis, DFT and molecular docking studies of 4-amino indane derived Schiff bases

Imidazolium based ionic liquid catalysed an efficient synthesis of 4- Aminoindane derived Schiff bases under reflux condition. This strategy has many advantages, including short reaction times, great yields of pure Schiff base compounds, and a straightforward method for setting up experiments. Ionic liquid is reusable up to four times without losing its catalytic activity. The computational investigation of chemical reactivity and molecular docking of the synthesized compounds (3a-3e) were studied. Further, their antimicrobial activity against bacterial strains (Staphylococcus aureus 29213, Escherichia coli 25922, Pseudomonas aeruginosa 27853, Acinetobacter baumannii 1605, and Klebsiella pneumoniae 1705 using the MIC technique was evaluated. The greater and enhanced antibacterial activities were exhibited by compounds (3d &3e)) by presenting maximum MICs values which was further validated by the results of molecular docking studies with the Cyclin-dependent kinases receptor protein CDK6 (PDB ID:1XO2). A DFT study explored the structural, thermodynamic and molecular electrostatic potential parameters for the compounds. The present investigation displays that compounds could be potential drug candidate that constrains the growth of microbial strains.

Natural Aldehyde-Chitosan Schiff Base: Fabrication, pH-Responsive Properties, and Vegetable Preservation.

The aim of the present work was to fabricate Schiff base compounds between chitosan and aldehydes and use the resultant aldehyde-chitosan Schiff bases for broccoli preservation. Using an element analyzer, the degree of substitution was calculated as 68.27-94.65%. The aldehyde-chitosan Schiff bases showed acidic sensitivity to rapid hydrolysis for releasing aldehyde at a buffer solution of pH 4-6, in which more than 39% of the aldehydes were released within 10 h. The release of aldehydes endows the aldehyde-chitosan Schiff bases with a better antibacterial activity at pH 5 than at pH 7. In a simulated CO2 (5-15%) atmosphere with high humidity (92%), the hydrolysis of imine bonds (C=N) was triggered and continuously released aldehyde, even without direct contact with the aqueous phase. The application of aldehyde-chitosan Schiff bases significantly extended the shelf life of broccoli from 4 d to 5-7 d and decreased the weight loss of broccoli during storage. In summary, the fabrication of aldehyde-chitosan Schiff bases and the strategy of using pH-response imine bond (C=N) hydrolysis (thus releasing aldehyde to kill microorganisms) were feasible for use in developing EO-incorporated intelligent food packages for vegetable preservation.