Synthesized Imidazole Derivative Research Articles

Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies.

Long-chain imidazole-based ionic liquids (compounds 2, 4, 9) and lysosomotropic detergents (compounds 7, 3, 8) with potent anticancer activity were synthesized. Their inhibitory activities against neuroblastoma and leukaemia cell lines were predicted by the new in silico QSAR models. The cytotoxic activities of the synthesized imidazole derivatives were investigated on the SK-N-DZ (human neuroblastoma) and K-562 (human chronic myeloid leukaemia) cell lines. Compounds 2 and 7 showed the highest in vitro cytotoxic effect on both cancer cell lines. The docking procedure of compounds 2 and 7 into the NAD+ coenzyme binding site of deacetylase Sirtuin-1 (SIRT-1) showed the formation of protein-ligand complexes with calculated binding energies of -8.0 and - 8.1kcal/mol, respectively. The interaction of SIRT1 with compounds 2, 7 and 9 and the interaction of Bromodomain-containing protein 4 (BRD4) with compounds 7 and 9 were also demonstrated by thermal shift assay. Compounds 2, 4, 7 and 9 inhibited SIRT1 deacetylase activity in the SIRT-Glo assay. Compounds 7 and 9 showed a moderate inhibitory activity against Aurora kinase A. In addition, compounds 3, 4, 8 and 9 inhibited the Janus kinase 2 activity. The results obtained showed that long-chain imidazole derivatives exhibited cytotoxic activities on K562 leukaemia and SK-N-DZ neuroblastoma cell lines. Furthermore, these compounds inhibited a panel of molecular targets involved in leukaemia and neuroblastoma tumorigenesis. All these results suggest that both long-chain imidazole-based ionic liquids and lysosomotropic detergents may be an effective alternative for the treatment of neuroblastoma and chronic myeloid leukemia and merit further investigation.

Identification of potential drug candidates to treat gastritis and associated oxidative stress based on some novel 2-aryl-1H-naphtho[2,3-d]imidazole: synthesis, in vitro and in silico analysis.

To identify potential scaffolds to treat gastritis and oxidative stress, 2-aryl-1H-naphtho[2,3-d]imidazole derivatives (1-15) were synthesized. The synthesis was conveniently carried out by condensing 2,3-diaminonaphthalene with variously substituted aldehydes to yield 15 new 2-aryl-1H-naphtho[2,3-d]imidazole derivatives. Structures of all synthesized compounds were elucidated using MS and NMR spectroscopic techniques. Compounds containing an imidazole moiety have continued to spark interest in the field of medicinal chemistry due to their unique properties. In continuation of this statement, to further explore the biological potential of these types of compounds, newly synthesized imidazole derivatives were evaluated for their inhibitory potential against urease and antioxidant activities. Compounds 4 and 11 were identified as the most potent urease inhibitors in the series, with IC50 values of 34.2 ± 0.72 and 42.43 ± 0.65 μM, respectively. Compounds 1, 3, 6, 11, and 15, with EC50 values in the range of 37-75 μg ml-1, showed significant antioxidant activity. Molecular docking studies of the selected synthesized compounds 3, 4, 9, and 11 were also performed to determine their binding interaction with the jack bean urease. Through docking studies, it was revealed that all the compounds that showed good inhibitory potential against urease fit well within the protein's binding pocket. Furthermore, ADME analysis was carried out to explore the drug-likeness properties of the compounds. The findings of the present work revealed that compounds 4 and 11 could be better options to treat gastritis and associated oxidative stress.

Surface-enhanced Raman spectroscopy for the study of interaction of an antibacterial agent ([bis(1,3-dipentyl-1H-imidazol-2(3H)-ylidene)silver(i)]bromide) with Bacillus subtilis bacterial biofilms.

Bacterial resistance towards antibiotics is a significant challenge for public health, and surface-enhanced Raman spectroscopy (SERS) has great potential to be a promising technique to provide detailed information about the effect of antibiotics against biofilms. SERS is employed to check the antibacterial potential of a lab synthesized drug ([bis(1,3-dipentyl-1H-imidazol-2(3H)-ylidene)silver(i)] bromide) against Bacillus subtilis and to analyze various SERS spectral features of unexposed and exposed Bacillus strains by observing biochemical changes in DNA, protein, lipid and carbohydrate contents induced by the lab synthesized imidazole derivative. Further, PCA and PLS-DA are employed to differentiate the SERS features. PCA was employed to differentiate the biochemical contents of unexposed and exposed Bacillus strains in the form of clusters of their representative SERS spectra and is also helpful in the pairwise comparison of two spectral data sets. PLS-DA provides authentic information to discriminate different unexposed and exposed Bacillus strains with 91% specificity, 93% sensitivity and 97% accuracy. SERS can be employed to characterize the complex and heterogeneous system of biofilms and to check the changes in spectral features of Bacillus strains by exposure to the lab synthesized imidazole derivative.

Imidazole derivatives as novel and potent antifungal agents: Synthesis, biological evaluation, molecular docking study, molecular dynamic simulation and ADME prediction

Fungal infections have become a serious threat to human health due to their high incidence and mortality. In this study, a new set of imidazole derivatives (7a-f) were synthesized and their chemical structures were characterized using spectroscopic techniques including IR, 1H-NMR, 13C-NMR and Mass. In the following, the antifungal activities of these derivatives were evaluated against several yeasts, aspergillus and dermatophyte species using the CLSI method. In addition, to check the safety of the synthesized compounds, the in vitro cytotoxicity activity of these compounds was investigated towards normal human fibroblasts cell line (MRC-5) using MTT assay. The obtained biological results indicated that these compounds acted as the most potential antifungal agents. In particular, compounds 7c, 7d and 7f exhibited excellent activity against Candida albicans, Candida tropicalis, Candida glabrata, Candida krusei, Candida dubliniensis, Candida parapsilosis, and Cryptococcus neoformans species with MIC50 values in the range of 0.5-16 µg/ml. The cytotoxicity results showed that these compounds have low toxicity against normal human fibroblasts cell line (MRC-5). Additionally, molecular modelling studies and molecular dynamic simulation were carried out to predict the binding energy and possible interaction mode of these compounds in the binding site of lanosterol 14α-demethylase (CYP51) as a conventional target for azole derivatives. In silico ADME study was also performed to investigate the physicochemical features of the synthesized imidazole derivatives. According to the results, these compounds can be considered as promising antifungal candidates for further development.

Surface-enhanced Raman spectroscopy for monitoring antibacterial activity of imidazole derivative (1-benzyl-3-(sec‑butyl)-1H-imidazole-3-ium bromide) against Bacillus subtilis and Escherichia coli

BackgroundBacterial resistance against antibiotics remains a challenge and Raman Spectroscopy (SERS) may provide critical information concerning this. ObjectivesIn the current study, surface enhances Raman spectroscopy (SERS) has been used to determine the biochemical changes induced during the antibacterial activity of the in house synthesized imidazole derivative (1-benzyl-3-(sec‑butyl)-1H-imidazole-3-ium bromide) in comparison to commercially available drugs (fasygien) against both gram-positive and gram-negative bacteria. MethodsFor this purpose, the antibacterial activity of this compound was assessed on Bacillus subtilis and Escherichia coli. The SERS spectral changes are detected which can be associated with the biochemical changes in the bacterial cells as a result of the application of both drugs, including fasygien and the imidazole derivative drug demonstrating the technique's potential for analyzing the antibacterial activities of drug candidates. ResultsThe chemometric techniques such as Principal Component Analysis (PCA) and Partial Least Squares-Discriminant Analysis (PLS-DA) were performed for the differentiation of SERS spectral data sets of unexposed, exposed with imidazole derivative and commercially available antibacterial drugs for two different bacteria including E. coli and Bacillus. ConclusionsPCA was found helpful for the qualitative differentiation of all drug-treated E. coli and Bacillus in the form of separate clusters of spectral data sets and PLS-DA discriminated the unexposed and the exposed bacteria with imidazole derivative and commercially available drug with 93% sensitivity and 96% specificity for Bacillus and with 90% sensitivity and 89% specificity for E. coli.

Imidazole derivatives based on glycourils as efficient anti-corrosion inhibitors for copper in HNO3 solution: Synthesis, electrochemical, surface, and theoretical approaches

Even though there are many synthesized structures that can be used to combat corrosion during the acid pickling process, the problem's persistence prompts modern corrosion scientists to seek deeper insights into the field by synthesizing more and more interesting moieties for practical applications and their applied capabilities against corrosion. The inhibition impacts of two imidazole derivatives fused ring based on glycourils, namely, Glycouril (tetrahydroimidazo[4,5- d ]imidazole-2,5(1 H,3 H)- dione) (3) and Dithioglycouril (tetrahydroimidazo[4,5- d ]imidazole-2,5(1 H,3 H)-dithione) (7)] on copper corrosion were investigated in stagnant aerated 1 M HNO 3 solutions at 25 °C. Surprisingly, there is no report on using glycouril (IMD-O) and/or dithioglycuril (IMD-S) as corrosion inhibitors for copper in acidic environment. The action of corrosion inhibiting of copper in 1 M HNO 3 for both compounds was explored by various electrochemical measurements, and the findings reveal that they all work as mixed-type corrosion inhibitors under the conditions that were studied. The results revealed the inhibitory effect of imidazole derivatives depends on their concentration. The examined imidazole derivatives displayed significant inhibitory efficiency (ex. 92.5 %) and played an important role in preventing copper corrosion in 1 M HNO 3 . The adsorption of the examined imidazole derivatives on copper surface in 1 M HNO 3 is followed Langmuir isotherm model. AFM investigation revealed a considerable improvement in the copper surface in the presence of imidazole derivatives, which protected the surface by forming an inhibitive coating over the copper surface. Furthermore, DFT calculations and Monte Carlo simulations on the active form of the synthesized imidazole derivatives were performed. The findings of the theoretical studies and electrochemical corrosion measurements are consistent with the microscopic results of the investigated imidazole derivatives based glycourils. The compounds in consideration could be a potential copper corrosion inhibitor in HNO 3 solutions, as they displayed superior corrosion inhibition properties to similar compounds and the inhibition efficiency increases in the following order IMD-O<IMD-S. • Imidazole derivatives based glycouril are investigated for the corrosion inhibition of copper in 1 M HNO 3 for the first time. • IMD-S is a good inhibitor for copper in 1 M HNO 3 at low concentration. • AFM results confirm those obtained by electrochemical measurements. • Theoretical studies confirm the performance of IMD-S.

Synthesized of Novel Imidazole-derived Schiff Base as a Corrosion Inhibitor of Carbon Steel in Acidic Medium Supported by Electrochemical and DFT Studies

In this work, a new synthesized imidazole derivative, namely (N,N'E,N,N'E)-N,N'-(thiophene-2,5-diylbis(methanylylidene))bis(1H-benzo[d]imidazol-2-amine) which is donated as (SJ1), was tested as inhibitor in controlling the corrosion of carbon steel in 0.1 M hydrochloric acid solution by using open circuit potential (OCP), potentiodynamic polarization (PDP), at four different temperatures (293, 303, 313 and 323 K) and various of SJ1 concentrations. Furthermore, the surface morphology was investigated using both the Atomic force microscopy (AFM) and Scanning Electron Microscope (SEM), respectively. SJ1 was synthesized and characterized via using the Uv-vis, mass spectroscopy, 1H-NMR and 13C-NMR spectroscopy, and the element analysis CHN. From the experimental results shown that SJ1 can consider as an excellent corrosion inhibitor for carbon steel in acidic solution. The inhibition efficiency is increased with increasing the inhibitor concentration but is decreased with the increases of temperature, and the optimum inhibition efficiency by 5x10-4M of SJ1 is 96%. The adsorption behavior of the a new synthesized inhibitor on to the surface of the carbon steel was investigated and found is obeyed the Langmuir adsorption isotherm. DFT results were employed to study the electronic properties of SJ1.

Imidazole: Multi-targeted Therapeutic Leads for the Management of Alzheimer's Disease.

Alzheimer's disease (AD) is a multifactorial disorder coupled with an array of neuropathological mechanisms, including tau phosphorylation, Aβ aggregation, metal ion deregulation, and oxidative stress, along with neuro-inflammation. The clinically available drugs for the management of AD include four acetylcholinesterase inhibitors and one glutamatergic antagonist. These agents provide only temporary relief from the symptoms by altering the neurotransmitter level in the brain. Keeping in view the focus on research, the numerous pharmacological activities associated with the aromatic diazole heterocyclic nucleus, imidazole, triggered the medicinal chemist to develop a large number of novel anti-AD compounds targeting multiple pathological mechanisms associated with AD. These prepared analogs represent a higher potential against neurological disorders, including AD. This review article aims an ornately pronounce the therapeutic voyage of imidazole and its analogs as anti-AD. It emphasizes the synthesized imidazole derivatives as anti-AD with multiple targets reviewed from the data available on Pubmed. These compounds diminish the pathophysiological aspects of AD; still, further studies are required to prove the safety and efficacy of these compounds in humans. The review aims to provide knowledge and highlight the status of this moiety in the design and development of novel drug candidates against Alzheimer's disease conditions. Thus, it paves the way for further work.

Nano SiO2 catalytic synthesis, NMR spectral studies, photophysical properties and theoretical studies of some styryl imidazole derivatives

New styryl imidazole derivatives were prepared by using nano SiO2 catalyst and proved it catalytic efficiency. Diminutive reaction time, high yield of the imidazole derivatives and a variety of substitute reactant usage were accomplished by using nano SiO2 catalyst. Solvatochromism of newly synthesized imidazole derivatives have been studied by using Marcus and Reichardt – Dimroth solvent functions. When polarity of the solvent was increased, the absorption position of synthesized styryl imidazole derivatives shifted to higher wavelength, that is bathochromic shift was fashioned. Emission band maxima these imidazole derivatives also shifted to the longer wavelength, which was due to dielectric solute and solvent interactions. HOMO–LUMO energies of imidazole derivatives have been calculated by DFT calculations at B3LYP/6-31G (d, p) using Gaussian-03.

Surface-Enhanced Raman Spectroscopy for the Characterization of the Antibacterial Properties of Imidazole Derivatives against Bacillus subtilis with Principal Component Analysis and Partial Least Squares–Discriminant Analysis

Surface enhanced Raman spectroscopy (SERS) was used to determine the biochemical changes induced during the antibacterial activity of the in house synthesized imidazole derivatives in comparison to the commercially available pharmaceutical tinidazole. The antibacterial activity was assessed against Bacillus subtilis using various concentrations of antibacterial agents for this purpose. SERS detected significant changes in the bacterial cells following the application of both drugs, confirming the potential of this approach for analyzing the antibacterial activities of drug candidates. The SERS spectral features changed consistently with the increased antibiotic concentration at 548, 713, 730, 807, 858, 951, 958, 1004, 1028, 1110, 1128, 1242, 1280, 1320, 1398, 1418, 1453, 1567, and 1590 cm−1. Principal component analysis (PCA) and partial least squares–discriminant analysis (PLS-DA) were demonstrated to be useful for comparing the antibacterial actions of these imidazole derivatives. The sensitivity and specificity of this model were 97% and 95.7% respectively.

Molecular docking and antimicrobial analyses of synthesized imidazole derivatives in solvent less condition, adjacent to human pathogenic bacterial strains

In the present study, we have been achieved effortless, highly adaptable multi-component synthesis of several biologically active imidazoles derivatives in single pot three components via means of the reaction of ammonium acetate, substituted aldehydes and benzyl using tartaric acid as an effective, highly efficient organocatalyst. The synthesis of all the compounds has been confirmed through elemental analysis, FTIR, 1HNMR, and 13C NMR. All of the produced imidazole derivatives were docked against a bacterial protein [glucosamine-6-phosphate synthase (GlcN-6-P)] which were obtained as of [RCSB protein data bank (PDB ID: 2VF5)] using Autodock-vina and obtained conformations of ligand complexes and proteins (PDB ID: 2VF5) were examined for binding energy and interactions of the docked arrangement via [Molegro Molecular Viewer 2.5 and Ligplot v.1.4.5]. The synthesized compounds were also checked for antimicrobial activities beside human pathogenic bacterial strains “Escherichia coli, Bacillus subtilis, Salmonella typhi, and Pseudomonas aeruginosa”by disk diffusion method by gentamicine reference and a negative control “DMSO”. Some of the Imidazole derivatives were found to have high antibacterial action against “Escherichia coli, Salmonella typhi, Bacillus subtilis”, and moderate activity against “Pseudomonas aeruginosa”.

Surface-Enhanced Raman Spectroscopy for Monitoring the Antibacterial Activity of Lab Synthesized Imidazole Derivative and Commercially Available Derivative (Tinidazole)

Surface-Enhanced Raman Spectroscopy for Monitoring the Antibacterial Activity of Lab Synthesized Imidazole Derivative and Commercially Available Derivative (Tinidazole)

Fe3O4/ZnO/multi‐walled carbon nanotubes magnetic nanocomposites promoted five components synthesis of new imidazole derivatives

In this research, we have synthesized imidazole derivatives in high yields using the five component reactions of N‐methylimidazole, dialkyl acetylenedicarboxylates or propiolates, α‐haloketones, triphenyphophine, and ammonium acetate in water at room temperature in the presence of nanocatalyst. The Fe3O4/ZnO/multi‐walled carbon nanotubes (MWCNTs) magnetic nanocomposites were utilized well as an organometallic catalyst in these reactions. This catalyst was synthesized utilizing the ionic liquid [OMIM]Br as a stabilizer and soft template. Also, this catalyst is high performance and improvement in the yield of the imidazoles and displayed significant reusability. In the synthesized compounds because of having imidazole core, we study the ability of antioxidant of some of them by diphenyl‐picrylhydrazine (DPPH) radical trapping and power of ferric reduction experiment. In addition, for investigation of antimicrobial activity of some imidazoles, the disk diffusion experiments are utilized on Gram‐positive and Gram‐negative bacteria. The outcomes of this experiment exhibited that these generated compounds could avoid from growth of bacteria. Short time of reaction, high yields of product, and easy separation of catalyst and products are some advantages of this process.

Hydrogen bonding framework in imidazole derivatives: Crystal structure and Hirshfeld surface analysis

A series of imidazole derivatives (1-3) were synthesized with three component reaction among benzil, ammonium acetate and formaldehyde/aromatic aldehyde at 110 °C without a catalyst and solvent. These synthesized imidazole derivatives have shown intermolecular hydrogen bonding such as N-H···N and O-H···N. The imidazole 1 and 2 exhibited N-H···N intermolecular hydrogen bonding while imidazole 3 exhibited O-H···N intermolecular hydrogen bonding. The hydrogen bonds in imidazoles were studied by X-ray crystallography and Hirshfeld Surface Analysis at dnorm surface which show the visible red spots, indicated for hydrogen bonds. Further, Hirshfeld surface analysis also shows the percentage of all intermolecular interactions.

Synthesis, antioxidant and $$\alpha $$-amylase inhibition activity of naphthalene-containing 2,4,5-trisubstituted imidazole derivatives

A series of naphthalene ring containing 2,4,5-trisubstituted imidazole derivatives (2a–2l) were synthesized using one-pot multicomponent reaction. The reactions were carried out using naphthaldehyde and substituted benzil in the presence of ammonium acetate in acetic acid media. All newly synthesized imidazole derivatives were characterized by FT-IR, $$^{1}\hbox {H}$$ NMR, $$^{13}\hbox {C}$$ NMR and mass spectral analysis. Newly synthesized imidazole derivatives were screened for their in-vitro antioxidant activity by DPPH free radical scavenging assay method and $$\alpha $$ -amylase inhibition activity by DNS method. All the compounds showed excellent $$\alpha $$ -amylase activity at 10, 50 and $$100\, {\upmu }\hbox {g}/\hbox {mL}$$ and compounds 2d, 2g, 2k exhibited good antioxidant activity. A series of naphthalene ring containing 2,4,5-trisubstituted imidazole derivatives (2a–2l) were synthesized through one-pot multicomponent reaction using naphthaldehyde, substituted benzil and ammonium acetate in acetic acid medium with good yield. The structure of all compounds were confirmed by spectroscopic methods and evaluated for their in vitro $$\alpha $$ -amylase inhibition and antioxidant activity.

Pronounced luminescence efficiency and thermal stability of small imidazole architect 2-(1, 4, 5-triphenyl-1H-imidazol-2-yl)phenol for efficient non-doped blue OLEDs

A remarkable attention have been devoted to fabricate blue OLEDs, since it plays a vital role in the field of organic electronics particularly in full colour flat panel displays. Though, notable research outputs were emerged, it is still being a challenging task by the researchers to fulfil its essential criteria such as highly efficient, colour stable and long life-span materials. With the view to address the issues, herein we report an easy synthetic strategy under catalyst free condition for a single imidazole moiety, 2-(1, 4, 5-triphenyl-1H-imidazol-2-yl)phenol, (TSPI-1) with excellent emissive behavior and high thermal stability. OLED device utilizing TSPI-1 as an active layer with the configuration of ITO/PEDOT: PSS (40 nm) /TSPI-1 (60 nm)/ TPBi (30 nm) / LiF (1 nm)/Al (100 nm) displayed blue emission with the maximum brightness of 1.60 Cd/m2, CIE coordinates (0.17, 0.18) and the turn on voltage of 3.77 V. The synthesized imidazole derivative, TSPI-1 was well characterized by FT-IR, UV–vis, photoluminescence (PL), 1H &13C NMR, TGA-DTA, mass spectrometry and cyclic voltammetric (CV) studies. The results revealed the existence of localized electron density through non-planar geometry, specifically in solid state, good decay time, better morphological stability, (Tg = 111.93 °C) and high decomposition temperature (Td = 344 °C), therefore rendering it as a highly desirable material to fabricate OLED device under vacuum evaporation.

Synthesis and Anticandidal Activity of New Imidazole-Chalcones.

In the present work, 15 new 1-(4-(1H-imidazol-1-yl)phenyl)-3-(4-substituedphenyl)prop-2-en-1-one derivatives (3a–3o) were synthesized to evaluate their antifungal activity. Structures of newly synthesized imidazole derivatives (3a–3o) were characterized by IR, 1H-NMR, 13C-NMR, and LCMSMS spectroscopic methods. The anticandidal activity of compounds (3a–3o) against C. albicans (ATCC 24433), C. krusei (ATCC 6258), C. parapsilosis (ATCC 22019), and C. glabrata (ATCC 90030) was elucidated according to the EUCAST definitive (EDef 7.1) method. Consistent with the activity studies, 3a–3d were found to be more potent derivatives with their MIC50 values (0.78 µg/mL–3.125 µg/mL) against Candida strains. Compound 3c indicated similar antifungal activity to ketoconazole against all Candida species and was evaluated as the most active derivative in the series. Effects of the most potent derivatives 3a–3d on ergosterol biosynthesis were observed by LC-MS-MS method, which is based on quantification of the ergosterol level in C. krusei. Moreover, these compounds were subjected to a cytotoxicity test for the preliminary toxicological profiles and were found as non-cytotoxic. Furthermore, docking studies for the most active derivative 3c were performed to evaluate its binding modes on lanosterol 14-α-demethylase. In addition to in vitro tests, docking studies also revealed that Compound 3c is a potential ergosterol biosynthesis inhibitor.

Synthesis, spectroscopic, computational (DFT/B3LYP), AChE inhibition and antioxidant studies of imidazole derivative

The present study reports the synthesis and evaluation of biological properties of 3a,8a-dihydroxy-8-oxo-1,3,3a,8a-tetrahydroindeno[1,2-d]imidazol-2(1H)-iminium chloride (3). The structure was confirmed by the FTIR, NMR, MS, CHN microanalysis and X-ray crystallographic analysis. Quantum chemical calculations have been performed at B3LYP-D3/6–311++G(d,p) level of theory to study the molecular geometry, IR, (1H and 13C) NMR, UV/Vis spectra and other molecular parameters of the asymmetric unit of crystal of imidazole compound (3). An empirical dispersion correction to hybrid functional (B3LYP-D3) has been incorporated in the present calculations due to presence of non-covalent interaction, Cl⋯H-O, in the present compound. The remarkable agreement has been observed between theoretical data and those measured experimentally. Moreover, the Hirshfeld analysis was carried out to ascertain the secondary interactions and associated 2D fingerprint plots. The synthesized imidazole derivative showed promising antioxidant property and inhibitory activity against acetylcholinesterase (AChE). Molecular docking was also performed in order to explain in silico antioxidant studies and to ascertain the probable binding mode of compound with the amino acid residues of protein.

Studies on the synthesis, spectroscopic analysis, molecular docking and DFT calculations on 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazol 3-oxide

In this work we have investigated in details the spectroscopic and reactive properties of newly synthesized imidazole derivative, namely the 1-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethyl-imidazole 3-oxide (HHPDI). FT-IR and NMR spectra were measured and compared with theoretically obtained data provided by calculations of potential energy distribution and chemical shifts, respectively. Insight into the global reactivity properties has been obtained by analysis of frontier molecular orbitals, while local reactivity properties have been investigated by analysis of charge distribution, ionization energies and Fukui functions. NBO analysis was also employed to understand the stability of molecule, while hyperpolarizability has been calculated in order to assess the nonlinear optical properties of title molecule. Sensitivity towards autoxidation and hydrolysis mechanisms has been investigated by calculations of bond dissociation energies and radial distribution functions, respectively. Molecular docking study was also performed, in order to determine the pharmaceutical potential of the investigated molecule.

Synthetic investigation of glycine catalyzed triarylimidazole based organophosphorous heterocyclic functionalized vinyl polymer – A green approach

In the present investigation, an efficient and environmentally adopted synthesis of triaryl substituted imidazole in one-pot was reported. The multicomponent reaction between various aldehydes, benzil, benzoin, ammonium acetate and glycine under solvent free condition has been explained. Instead of using toxic reagents for the synthesis of heterocyclic compounds, Glycine has been selected as a green catalyst due to simple work-up procedure, shorter reaction time and high yield. The synthesized imidazole derivatives on further treatment with phosphorous oxychloride resulted in an organophosphorous containing N-heterocyclic compound (N-P) thus by altering acidic hydrogen of imidazole. Further, N-P was reacted with polyvinyl alcohol resulted into organophosphorous N-heterocyclic vinyl polymers. The synthesized vinyl polymers were characterized using, FTIR, NMR and Mass spectral studies. Results of the spectral studies were well supported the formation of the compounds. Thermal stability have also been studied using TGA.