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Tephrosia apollinea is a perennial shrublet widely distributed in Africa and is known to have medicinal properties. The current study describes the bio-assay (cytotoxicity) guided isolation of (-)-pseudosemiglabrin from the aerial parts of T. apollinea. The structural and stereochemical features have been described using spectral and x-ray crystallographic techniques. The cytotoxicity of isolated compound was evaluated against nine cancer cell lines. In addition, human fibroblast was used as a model cell line for normal cells. The results showed that (-)-pseudosemiglabrin exhibited dose-dependent antiproliferative effect on most of the tested cancer cell lines. Selectively, the compound showed significant inhibitory effect on the proliferation of leukemia, prostate and breast cancer cell lines. Further studies revealed that, the compound exhibited proapoptotic phenomenon of cytotoxicity. Interestingly, the compound did not display toxicity against the normal human fibroblast. It can be concluded that (-)-pseudosemiglabrin is worthy for further investigation as a potential chemotherapeutic agent. [ABSTRACT FROM AUTHOR]

Background: Since the first successful synthesis of Ag(I)-N-heterocyclic carbene complex in 1993, this class of compounds has been extensively used for transmetallation reactions where the direct synthesis using other metal ions was either difficult or impossible. Initially, silver(I)-NHC complexes were tested for their catalytic potential but could not get fame because of lower potential compare to other competent compounds in this field; however, these compounds proved to have vital antimicrobial activities. These encouraging biomedical applications further convinced researchers to test these compounds against cancer. The current work has been carried out with this aim. Results: N-ipropylbenzimidazole was synthesized by reaction of benzimidazole with ipropyl bromide. The subsequent treatment of the resulting N-alkylbenzimidazole with ortho/meta/para-(bromomethylene) benzene afforded corresponding bis-benzimidazolium bromides (5-7). The counter anion (Br-) of each salt was replaced by hexaflourophosphate (PF6-)for the ease of handling and further purification (8-10). Each salt (Ligand), in halide form, was further allowed to react with Ag2O with stirring at room temperature for a period of two days to synthesize dinuclear Ag(I)-NHC complexes (11-13). All synthesized compounds were characterized by spectroscopic techniques and microanalysis. Molecular structures of compounds 5, 9 & 10 were established through single crystal x-ray diffraction technique. All the compounds were assessed for their anti-proliferation test on human colorectal cancer cell line (HCT 116). Results showed that the ligands (5-10) showed mild to negligible cytotoxicity on HCT 116 cells whereas respective silver complexes (11-13) exhibited dose dependent cytotoxicity towards the colon cancer cells with IC50 ranges between 9.7 to 44.5 µM. Interestingly, the complex 13 having para-xylyl spacer was found the most active (IC50 9.7 µM) that verifies our previously reported results. Conclusions: All the bis-benzimidazolium salts (8-10) were found inactive whereas after bonding with silver cations, the Ag(I)-NHC complexes (11-13) showed a dose dependent cytotoxic activity. This proved that silver practice an important role in death of cancer cells. Also, the N-alkyl/aryl substitutions and ortho/metal/para xylyl units regulate the cytotoxicity. [ABSTRACT FROM AUTHOR]

Salts of meta-xylyl-linked N-ethyl/ n-butyl/benzyl-substituted bis-benzimidazolium having hexafluorophosphate counterions have been synthesized. The corresponding binuclear Ag(I)- N-heterocyclic carbene complexes were prepared by the reaction of Ag2O. The N-heterocyclic carbene (NHC) ligand precursor 7 and Ag(I)-NHC complexes 10 and 11 have been structurally characterized by single-crystal X-ray diffraction technique. All of the reported compounds have been tested for their anticancer activity using human colorectal (HCT 116) cancer cell lines. Sterically varied benzimidazolium salts displayed significant activity against HCT 116 cell line, yielding IC50 values in the range 0.1-19.4 µ m, while Ag(I)-carbene complexes showed exceptionally good activity (0.2-1.3 µ m) against tested cancer cell lines. Copyright © 2013 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

This paper describes synthesis, characterization (NMR, FT-IR, microanalysis, and X-ray crystallography), in vitro anticancer activity of ortho/para-xylyl linked bis-imidazolium salts (4-5) and respective dinuclear Ag(I) N-heterocyclic carbene (NHC) complexes (6-7). All the compounds were tested for their cytotoxicity against human colorectal cancer (HCT 116) and breast cancer (MCF-7) cell lines. According to cell viability measurements using MTT assay, all the complexes (6-7) showed a dose-dependent cytotoxic activity against both the cell lines, whereas respective salts (4-5) proved to be inactive. The complexes (6-7) demonstrated significant activity with IC50 values range 5.6-20.3 µM for HCT 116 and 1.12-6.38 µM for MCF-7. 5-Fluorouracil was used as standard drug (IC50 = 5.9 µM) for HCT 116, whereas tamoxifen was used as standard drug for MCF-7 (IC50 = 14 µM) cell line. [ABSTRACT FROM AUTHOR]

Fifty samples of Eucalyptus tree leaves were collected in such a way that 25 samples were collected from the vicinity of roads where traffic density is high and 25 samples were collected away from roads where traffic density is low or almost negligible. The purpose was to assess whether inhabitants away from main roads on the outskirts of metropolitan cities are exposed to the same amount of SOx as those who live close to main roads using the Eucalyptus tree as a bioindicator. The mean concentration values showed alarming differences of accumulation for both types of areas, which concluded that the inhabitants close to the main roads on average are exposed to more than double (2.23 times) SOx as those away from the roads. [ABSTRACT FROM AUTHOR]

The present review deeply delves the major methods for the synthesis of organotellurium compounds along with their biological significance. Elaboration of various precursors (ligands) including Schiff bases, naphthoquinones, amino acids, β-hydroxy alkylated compounds, β-phenyltelluro alcohols, β-aryltelluro amines, β-aryl-chalcogenium azides, chalcogenobiotin, benzenesulfonamide, carbonic anhydrase, and Sulpha compounds has been briefly described. Furthermore, the article investigates their possible biological uses, specifically as antioxidant and anticancer agents while comparing their effectiveness with their respective ligands and with the standard medications in terms IC50 values. All types of details are haunted to make the information a priceless resource for researchers who wish to probe deeper into and examine the diverse roles that organotellurium complexes play in biological settings. [ABSTRACT FROM AUTHOR]

Metal-based drugs are finding new medical applications, particularly in antibacterial therapies. Compounds such as Prontosil and ciprofloxacin, as well as its derivatives such as beta-lactam drugs, aminoglycosides, vancomycin, fosfomycin, as well as tetracyclines, play critical roles in the prevention of bacterial and fungal infections. The increasing prevalence of microbial resistance is prompting the use of metal complexes to tackle fungal and bacterial strains. Mercury-based complexes, which are known for their unusual characteristics and reactivity, have received a lot of interest in the field of medicine recently. Additionally, Schiff base complexes are widely used as antifungal, antibacterial, and anticancer drugs, as well as in dye manufacturing. This article discusses current advances in the use of mercury compounds for combating fungus and bacteria, offering information on their efficacy and future applications. [ABSTRACT FROM AUTHOR]

AbstractThe silver organometallic compounds favorably target DNA in cancerous cells and stop their growth by inhibiting DNA replication. Specific properties of these compounds help in their action as drugs and different changes occur in the structure of DNA. In-depth study of the binding mechanism of drugs is of potential use for novel drug synthesis. Surface-enhanced Raman spectroscopy (SERS) coupled with multivariate data analysis was employed to probe the interaction of silver N-heterocyclic carbene complex (drug) with DNA. In this study, silver N-heterocyclic carbene complex was synthesized and various concentrations were exposed to known concentrations of DNA. Silver nanoparticles were used for enhancement of Raman signals, which enabled sensitive detection and characterization of molecular changes occurring during binding process. Principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) were applied to extract meaningful information from the spectral data. Changes in intensity and position of significant SERS signals were noted, which gave an indication of the bonding of the drug with DNA. The results reveal the strong intercalative binding of drug with nitrogenous bases of DNA. PCA and PLS-DA provide evidence for successful DNA-drug interaction. [ABSTRACT FROM AUTHOR]

This review presents a comprehensive evaluation for the manufacture of organic molecules via efficient microfluidic synthesis. Microfluidic systems provide considerably higher control over the growth, nucleation, and reaction conditions compared with traditional large-scale synthetic methods. Microfluidic synthesis has become a crucial technique for the quick, affordable, and efficient manufacture of organic and organometallic compounds with complicated characteristics and functions. Therefore, a unique, straightforward flow synthetic methodology can be developed to conduct organic syntheses and improve their efficiency. [ABSTRACT FROM AUTHOR]

Present study involves the synthesis and characterization of a newly designed tetrakis benzimidazolium salts, 1 – 5 and their respective tetra N -heterocyclic carbene (NHC) dinuclear silver(I) complexes, 6 – 10 with different terminal substituents that constructed from either cyclopentyl, benzyl, n -butyl, 2-methylene benzonitrile or n -decyl. These well characterized compounds were then tested for anticancer potential by determining their IC 50 values and antiproliferative activity on HCT116, MCF-7 and HeLa cancer cell lines. Anticancer potential of these compounds was then determined by evaluating the mode of cytotoxicity of these novel compounds. Among the synthesized compounds, the proligand 5 and silver(I)-NHC complex, 10 having n -decyl substitution show selective antiproliferation activity against human colon cancer cell lines (HCT-116). All the complexes 6 – 10 and proligand 5 show moderate and strong antiproliferative activity against breast cancer and cervical cancer possibly by inhibiting colony formation and migration of cancer cells. [ABSTRACT FROM AUTHOR]

■ Selenium incorporated NHC compounds were synthesized in water via facile route. ■ Synthesized carbene ligands and their selenium counterparts were characterized by FTIR, NMR and single crystal x-rays diffraction. ■ 3-D interactions of synthesized complexes with different proteins were studied via molecular docking. ■ Synthesized NHC s and their selenium incorporated compounds showed excellent %age inhibition in cell proliferation of MDA-MB-231, HeLa and A549 cancer cell lines. Synthesis of N -arylated benzimidazolium salts 1–2 , as stable N -heterocyclic Carbene (NHC) σ- donor ligands, was carried out by simple, facile and high yielding method. Respective Se- NHC compounds 3–4 were synthesized in water at 100 °C in open air environment using elemental selenium as reactant. Various spectroscopic methods (FT-IR, 1H and 13C NMR) were used for characterization of the products. Single crystal of salt 2 was analyzed by x-rays crystallographic analysis. In-vitro anticancer studies of the products 1–4 were carried out against breast cancer cell line (MDA-MB-231), cervical cancer cell line from Henrietta Lacks (HeLa), human normal endothelial cell line (EA.hy926) and adenocarcinoma cell line (A549) using MTT assay and compared with a standard drug 5-Flourouracil (5FU). The products 1–4 showed IC 50 values less than standard drug 5FU against MDA-MB-231. Against HeLa cell line, compound 2 and its complex 4 were more potent with IC 50 value of 0.05 µM and 0.082 µM, respectively as compared with 5FU having IC 50 value of 4.9 µM. Against A549 cell line the products 1–2 showed good IC 50 values while 3 was inactive with very high value of IC 50 and 4 also showed good IC 50 value of 19.02 µM. Against EA.hy926 cell line, both the salts 1–2 showed more toxicity with lower IC 50 values than selenium counterpart 3–4. The docked conformation of VEGFA, EGF, COX1 and HIF with active conformation of selenium compounds 3–4 and 5FU revealed numerous potential interactions. The selenium adducts 3–4 were better with lower binding energies than 5FU, however, both showed almost same values of inhibition constants and binding energies against all proteins. Also, inhibition constants of compounds 3–4 were almost equal but less than 5FU. [Display omitted] [ABSTRACT FROM AUTHOR]

Glioblastoma multiforme is a highly malignant, heterogenic, and drug resistant tumor. The blood–brain barrier (BBB), systemic cytotoxicity, and limited specificity are the main obstacles in designing brain tumor drugs. In this study a computational approach was used to design brain tumor drugs that could downregulate VEGF and IL17A in glioblastoma multiforme type four. Computational screening tools were used to evaluate potential candidates for antiangiogenic activity, target binding, BBB permeability, and ADME physicochemical properties. Additionally, in vitro cytotoxicity, migration, invasion, tube formation, apoptosis, ROS and ELISA assays were conducted for molecule 6 that was deemed most likely to succeed. The efflux ratio of membrane permeability and calculated docking scores of permeability to glycoproteins (P-gps) were used to determine the BBB permeability of the molecules. The results showed BBB permeation for molecule 6, with the predicted efficiency of 0.55 kcal/mol and binding affinity of − 37 kj/mol corresponding to an experimental efflux ratio of 0.625 and predicted − 15 kj/mol of binding affinity for P-gps. Molecule 6 significantly affected the angiogenesis pathways by 2-fold downregulation of IL17A and VEGF through inactivation of active sites of HSP90 (predicted binding: − 37 kj/mol, predicted efficiency: 0.55 kcal/mol) and p23 (predicted binding: 12 kj/mol, predicted efficiency: 0.17 kcal/mol) chaperon proteins. Additionally, molecule 6 activated the 17.38% relative fold of ROS level at 18.3 μg/mL and upregulated the caspase which lead the potential synergistic apoptosis through the antiangiogenic activity of molecule 6 and thereby the highly efficacious anticancer upshot. The results indicate that the binding of the molecules to the therapeutic target is not essential to produce a lethal effect on cancer cells of the brain and that antiangiogenic efficiency is much more important. [ABSTRACT FROM AUTHOR]

[Display omitted] • Four NHC compounds were synthesized and characterized. • Exploration of In vitro and In silico anticancer potential. • Investigation of synthesized compounds for potential interaction with surfactants. • A new pathway to improve efficacy and drug delivery was predicted. N -heterocyclic carbene (NHCs) silver complexes are getting tremendous attention for appealing biological potentials. The present study is planned to synthesize silver-NHC complexes to investigate their anticancer potential against breast, colon and ovarian cancer cell lines. The synthesized benzimidazolium salts (C1-C2) and their binuclear silver complexes (C3-C4) were assured through spectroscopy (UV–visible, FTIR, NMR and FLR), HPLC-DAD (high performance liquid chromatography), elemental analysis as well as mass spectrometry. Molecular docking studies indicated that compound C4 has lower binding energy values of −4.49, −1.95 and −2.95 kcal/mol for Bruton's tyrosine kinase, Human topoisomerase II alpha and Aromatase cytochrome P450 protein targets respectively. The In Vitro cytotoxicity assay confirmed the C4 is better cytotoxic agent from other studied compounds of present study having lower IC 50 values of 0.996 ± 0.04, 0.97 5 ± 0.04, 0.872 ± 0.05 and 0.987 ± 0.05 µg/mL against MCF-7, A-549, A-2780 and HCT-116 cell lines. Stability of compounds in solution form studied through spectroscopy and all compounds were found stable for studied course of time. Interactions of C3-C4 with surfactants (SDS, tween-20, tween-80) have confirmed the substantial interaction to improve aqueous solubility. Interaction of C3-C4 with surfactants indicates that there is potential affinity among test compounds and surfactants for complex formation spontaneously, having strongest binding affinity for SDS (sodium dodecyl sulfate) as compared to Tween-20 and Tween-80. [ABSTRACT FROM AUTHOR]

Metalloporphyrins are the natural light harvesting antennas and are extensively used as sensing and optoelectronic materials. Herein, we are reporting the synthesis and investigation of the optical properties of a novel octahedral metalloporphyrin, SnPMX. The structure of SnPMX is established by the IR, UV–visible, 1H NMR, and HRMS techniques. Thermal evaporation is used to grow thin films of SnPMX on quartz surfaces. The surface morphology and structural parameters of the as deposited thin films are investigated by the use of powder XRD and SEM. The linear and nonlinear optical parameters of the SnPMX are investigated by employing the Wemple-DiDomenico and Drude single oscillator models. The SnPMX presented a higher value of the lattice dielectric (ε L = 5.79) than the high frequency dielectric (ε ∞ = 4.76) which confirmed the presence of free carriers and lattice vibrations. The short relaxation time (τ = 2.30 × 10−20 s), higher optical mobility (μ o p t. = 9.19 × 10−9 C. Sec/Kg) and third order nonlinear susceptibility (χ 3 = 1.37 × 10−12 esu) support its potential use in optoelectronics and photonics. In the absorbing region, SnPMX presented 2.67 eV of direct optical band gap energy, and in the non-absorbing region, two distinct Urbach energies of 1.01 and 1.90 eV were observed, which indicate the electron-phonon or exciton-phonon interactions. These results indicate that SnPMX can be used for NLO and optical limiting applications. • Synthesis of a novel octahedral metalloporphyrin. • Investigation of linear and nonlinear refractive index of the thin film of synthesized metalloporphyrin. • Investigation of energy loss functions and measurement of third order nonlinear susceptibility. [ABSTRACT FROM AUTHOR]

[Display omitted] • SERS is employed to evaluate antifungal activity of Zinc and selenium organometallic compounds. • Silver nanoparticles are used as SERS substrates. • SERS spectral features are associated in comparison with different ligands and their respective ligands. • Principal components analysis (PCA) is found helpful for the differentiation between SERS spectral data of silver and zinc NHC complex exposed A. niger and unexposed control fungus. • PLSDA model is validated and can be used for the classification of Se-NHC and Zn-NHC complexes. Surface-enhanced Raman spectroscopy (SERS) is used to identify the biochemical changes associated with the antifungal activities of selenium and zinc organometallic complexes against Aspergillus niger fungus. These biochemical changes identified in the form of SERS peaks can help to understand the mechanism of action of these antifungal agents which is important for development of new antifungal drugs. The SERS spectral changes indicate the denaturation and conformational changes of proteins and fungal cell wall decomposition in complex exposed fungal samples. The SERS spectra of these organometallic complexes exposed fungi are analyzed by using statistical tools like principal component analysis (PCA) and partial least square discriminant analysis (PLS-DA). PCA is employed to differentiate the SERS spectra of fungal samples exposed to ligands and complexes. The PLS-DA discriminated different groups of spectra with 99.8% sensitivity, 100% specificity, 98% accuracy and 86 % area under receiver operating characteristic (AUROC) curve. [ABSTRACT FROM AUTHOR]

• Six new compounds, azolium molten salts and silver complexes were synthesized and chracterized. • In Vitro assay confirmed the dose dependent and cell selective cytotoxicity potential of studied compounds. • In-vitro and In-silico study confirmed that DNA could be potential target for the studied compounds for their activity. • ROS generation assay and cell cycle arrest analysis confirmed cytotoxicity potential through DNA damage. Azolium based molten salts have widely been investigated for biological potentials and interestingly, their metal complexes are getting attention in the field of medicinal inorganic chemistry. Here, we report three binuclear molten salts (L1-L3) and their silver complexes (C1-C3), assured through spectroscopic and mass spectrometric approaches. Solvent dependent catecholase activity was studied in three different solvents which suggests that nature of solvent has potential impact on chemical reactivity of test compounds. Anticancer activity was investigated through MTT assay, fluorescence microscopic analysis, ROS generation, and cell cycle arrest assay against HeLa, MCF-7, HCT-116 and A549 cancer cell lines and results confirmed the superior anticancer potential of silver complexes from their precursor salts. The cytotoxicity was cell selective and dose-dependant against MCF-7 with IC 50 of C1 6.28 ± 0.82 µM which outshone even from positive control 5-FU (12.87 ± 1.0 µM) and cisplatin (8.74 ± 0.52 µM). Biological behavior of C1 & C2 was predicted through molecular docking studies and it speculated lower binding energies of C1 i.e. −10.05 kcal/mol and −7.51 kcal/mol for DNA and BSA, respectively. The experimental study of drug-DNA and drug-BSA interaction confirmed the prediction of simulation results. In addition, the role of hydrophobicity of compounds in the cytotoxicity was established viz., how the lipophilic value affects the anticancer activity of complexes. [ABSTRACT FROM AUTHOR]

We recently reported the antineovascularization effect of scopoletin on rat aorta and identified its potential anti-angiogenic activity. Scopoletin could be useful as a systemic chemotherapeutic agent against angiogenesis-dependent malignancies if its antitumorigenic activity is investigated and scientifically proven using a suitable human tumor xenograft model. In the present study, bioassay-guided (anti-angiogenesis) phytochemical investigation was conducted on Nicotiana glauca extract which led to the isolation of scopoletin. Further, anti-angiogenic activity of scopoletin was characterized using ex vivo, in vivo and in silico angiogenesis models. Finally, the antitumorigenic efficacy of scopoletin was studied in human colorectal tumor xenograft model using athymic nude mice. For the first time, an in vivo anticancer activity of scopoletin was reported and characterized using xenograft models. Scopoletin caused significant suppression of sprouting of microvessels in rat aortic explants with IC 50 (median inhibitory concentration) 0.06 μM. Scopoletin (100 and 200 mg/kg) strongly inhibited (59.72 and 89.4%, respectively) vascularization in matrigel plugs implanted in nude mice. In the tumor xenograft model, scopoletin showed remarkable inhibition on tumor growth (34.2 and 94.7% at 100 and 200 mg/kg, respectively). Tumor histology revealed drastic reduction of the extent of vascularization. Further, immunostaining of CD31 and NG2 receptors in the histological sections confirmed the antivascular effect of scopoletin in tumor vasculature. In computer modeling, scopoletin showed strong ligand affinity and binding energies toward the following angiogenic factors: protein kinase (ERK1), vascular endothelial growth factor A (VEGF-A), and fibroblast growth factor 2 (FGF-2). These results suggest that the antitumor activity of scopoletin may be due to its strong anti-angiogenic effect, which may be mediated by its effective inhibition of ERK1, VEGF-A, and FGF-2. [ABSTRACT FROM AUTHOR]

Tephrosia apollinea is a perennial shrublet widely distributed in Africa and is known to have medicinal properties. The current study describes the bio-assay (cytotoxicity) guided isolation of (-)-pseudosemiglabrin from the aerial parts of T. apollinea. The structural and stereochemical features have been described using spectral and x-ray crystallographic techniques. The cytotoxicity of isolated compound was evaluated against nine cancer cell lines. In addition, human fibroblast was used as a model cell line for normal cells. The results showed that (-)-pseudosemiglabrin exhibited dose-dependent antiproliferative effect on most of the tested cancer cell lines. Selectively, the compound showed significant inhibitory effect on the proliferation of leukemia, prostate and breast cancer cell lines. Further studies revealed that, the compound exhibited proapoptotic phenomenon of cytotoxicity. Interestingly, the compound did not display toxicity against the normal human fibroblast. It can be concluded that (-)-pseudosemiglabrin is worthy for further investigation as a potential chemotherapeutic agent. [ABSTRACT FROM AUTHOR]

[Display omitted] • Raman spectroscopy is employed for characterization of organometallic compounds. • Two N-heterocyclic carbene based Se compounds were characterized. • Raman spectroscopic results are consistence with computational Raman spectra. • Principal component analysis was found very helpful in characterization. In this study, Raman spectroscopy is employed to analyze and characterize two salts (N-heterocyclic carbene) and their respective selenium N-heterocyclic carbene compounds. The features observed as differences among Raman spectral data of two different N-heterocyclic carbene salts are called Salt-I and Salt-II and their respective Se compounds, called Compound-I & Compound-II, are used to confirm the formation covalent bond between Se atom carbon atom of carbene. Enhancement in peak intensities and shifting of peak positions is directly related with compound formation. Raman spectral data provide a detail information about bond formation, chemical and structural differences between salts and compounds. The observed Raman spectral features of both salts and compounds are in consistent with computationally calculated Raman spectral features. Raman spectral features of each salt and its respective compound was further analyzed with principal component analysis, which was found helpful for differentiating each salt from its respective compound. [ABSTRACT FROM AUTHOR]

• Various strategies for the synthesis of organometallic complexes of zirconium. • Catalytic applications in homo- and heterogeneous polymerization of olefins and lactides. • Appropriate catalytic system is very essential in synthesis of desirable polymers. • Ansa -type zirconocene complexes. • Non-bridged zirconocene complexes. • Zirconium complexes containing pentalene moieties. Due to the increasing demand for polymers, selecting an appropriate catalytic system is essential to achieve desirable properties in the resulting polymers, which encouraged us to compile this review. The review deals with various strategies for synthesising organometallic complexes of zirconium involving bonding through carbon and their catalytic applications in homo- and heterogeneous polymerization of olefins and lactides, spanning 2011 to 2019. We classified these complexes into three categories, i.e. ansa -type zirconocenes. Non-bridged zirconocenes and pentalene complexes. These zirconium complexes have been synthesized under an inert atmosphere by treating zirconium precursors with suitable ligands at a particular temperature, choosing appropriate solvents. [ABSTRACT FROM AUTHOR]

• Synthesis of halide bridged Hg- N -Heterocyclic Carbene Complexes. • Use of oxide route for In-situ synthesis. • Photo-catalytic degradation of methylene blue (MR) and congo red (CR) was investigated by using compound. N- alkylated imidazole derivatives (1a-1b) , mono-azolium salts (SL2-SL3) and their symmetrically (SC2) and non-symmetrically (SC3) substituted mercury(II)- N- heterocyclic carbene (Hg(II)-NHC) complexes were synthesized by using "oxide route". The characterization was done by using physical (i.e., solubility, melting point determination, compound microscopic analysis) and spectral (i.e., UV-Visible spectroscopy, FT-IR spectroscopy, 1H and 13C NMR spectroscopy) methods. Chemical equilibrium between monomeric and dimeric structures of bromide-bridging Hg(II)-NHC complexes was also observed in the presence of solvent. Photo-catalytic degradation rate of two environmentally polluting dyes i.e., methylene blue (MR) and congo red (CR) , was investigated by using compound 1 (SC2) and compound 2 (SC3) which demonstrated that the compound 2 had maximum degradation rate in the range of 70–80% as compared to the compound 1 (60–70%). [Display omitted] [ABSTRACT FROM AUTHOR]

• Four novel imidazolium and benzimidazolium based ILs and their selenium adducts were synthesized. • Compounds were confirmed through spectroscopy and mass spectrometry. • Molecular docking marked these test compounds as potential cytotoxic agents for simulated proteintargets. • In vitro assay confirmed the dose dependent cytotoxicity of test compounds against HCT-116, MCF-7 and A549. • BSA interaction study and hemolysis assay assured the safety of studied compounds. Ionic liquids (ILs) are remarkable for biological activities in numerous medical fields. With the aim of enhancing biological potential of azolium based ILs, four new selenium-N-Heterocyclic Carbene (Se-NHC) adducts were synthesized from bis-imidazolium and bis-benzimidazolium molten salts. Synthesized ILs (L 1 -L 4) and Se-NHC adducts (C 1 C 4) were confirmed through elemental analysis, chromatographic and spectroscopic techniques including UHPLC-PDA, FTIR, 1H NMR & 13C NMR spectroscopy as well as mass spectrometry. The compounds were found stable in solution form for upto 96 h measured spectroscopically and showed partition coefficient with optimum lipophilicity measured through shake flask method. The simulation studies of these compounds for cancerous proteins indicated that there could be good to high anticancer potential due to their high affinity and less binding energies for COX-1, EGF, VEGF-A and HIF cancer protein targets. The In Vitro cytotoxicity study of compounds confirmed that these compounds were found highly active showeing IC 50 against HCT-116 (1.074–1.116 µg mL−1), A549 (0.977–1.325 µg mL−1) and MCF-7 (0.869–1.378 µg mL−1) which is almost better than standard drug 5-Flourouracil but slightly lower than cisplatin and oxaliplatin. The interaction study of compounds with albumin proteins (BSA) and hemolysis assay assured their least toxicity. [ABSTRACT FROM AUTHOR]

Benzimidazolium salts (3−6) were synthesized as stable N -Heterocyclic Carbene (NHC) precursors and their selenium-NHC compounds/Selenones (7−10) were prepared using water as a solvent. Characterization of each of the synthesized compounds was carried out by various analytical and spectroscopic (FT-IR, 1H-, 13C NMR) methods. X-ray crystallographic analyses of single crystals obtained for salts 3 and 5 were carried out. Synthesized salts and their Se- NHC s were tested in-vitro for their anticancer potential against Cervical Cancer Cell line from Henrietta Lacks (HeLa), Breast cancer cell line (MDA-MB-231), Adenocarcinoma cell line (A549) and human normal endothelial cell line (EA.hy926). MTT assay was used for analysis and compared with standard drug 5-flourouracil. Benzimidazolium salts (3−6) and their selenium counter parts (7−10) were found potent anticancer agents. Salt 3–5 were found to be potent anticancer against HeLa with IC 50 values 0.072, 0.017 and 0.241 μM, respectively, which are less than standard drug (4.9 μM). The Se- NHC s (7–10) had also shown significant anticancer potential against HeLa with IC 50 values less than standard drug. Salts 3, 4 against EA.hy926, compounds 3,5,6 , and 10 against MDA-MB-321, and compounds 4, 10 against A-549 cell line were found more potent anticancer agents with IC 50 values less than standard drug. Molecular docking for (7−10) showed their good anti-angiogenic potential having low binding energy and significant inhibition constant values with VEGFA (vascular endothelial growth factor), EGF (human epidermal growth factor), COX1 (cyclooxygenase-1) and HIF (hypoxia inducible factor). Graphical abstract shows the summary of the article that proposed compounds were first of all studied computationally. After checking the interaction of these compounds with various proteins through molecular docking, these compounds were synthesised in the laboratory and their biological potential was checked experimentally. [Display omitted] • Organoselenium compounds and their salts were designed, and synthesized. • IR NMR, and X-ray crystallography characterization of synthesized compounds was done. • Molecular docking was carried to observe possible interaction of Se-NHC compounds with Proteins. [ABSTRACT FROM AUTHOR]

In this study, Raman spectroscopy has been employed for the characterization of two structurally different monodentate N-heterocyclic carbene ligands (ligand-1 and ligand-2) and their respective complexes (complex-1 and complex-2). The Raman spectral features are found helpful for the confirmation of formation of complexes. The significant Raman spectral features are identified for benzimidazole ring with higher intensities in carbene complexes having more polarizability as compared to their ligands, providing the evidence for the formation of coordinate covalent bond. The successful complexation is further supported by using multivariate data analysis technique, Principal Component Analysis (PCA), which is found very helpful to highlight the variability of Raman spectral data of both ligands and their respective metal complexes from each other. Moreover, the coordination of carbene with Ag(I) is confirmed from the dominant spectral markers of higher intensities at 359 cm−1 in complex-1 and 338 cm−1 in complex-2. The effective and reliable characterization and confirmation of metal complexes indicates the potential of Raman spectroscopy for its use for the characterization of the organometallic complexes and other chemical products. Unlabelled Image • Raman spectroscopy employed for the characterization of two different ligands and their respective co-ordinate complexes. • Raman spectral signatures observed for both Ag(I)-(NHCs) complexes were associated with their respective ligands. • Principal Component Analysis (PCA) is found very helpful to differentiate two ligands and complexes from each other. • Raman peaks with higher intensities in complexes are due to enhanced polarizability of benzimidazolium on complex formation. [ABSTRACT FROM AUTHOR]

N -heterocyclic carbene (NHC) is one of the significant class of compounds in the organometallic chemistry. Strong sigma donating property and weak pi-accepting property of NHC makes it prominent, so that they can interact with metals to form the stable organometallic complex. These ligand compounds have capability to release the metal in the form of ion slowly and sustainable rate at any site in the biological system. Selenium is also very active element having highly demanding applications like antioxidant agent and is necessary trace element for human body. In the current research work two new imidazolium salts (as pre ligands) and respective selenium-NHC compounds have been designed and computed theoretically before the synthesis of active compounds among the designed compounds. Compounds, namely ML1, ML2, MC1 ans MC2, on the basis of imidazole unit were designed and computed for different properties, absorption spectra, dipole moment, theoretically estimated biological potentials, and frontier molecular orbitals, by calculating the HOMO/LUMO energy orbitals via Density functional theory method. Density functional method was applied using Gaussian 09 software and Gauss view 5.0 program. Analysis of compounds were done at B3LYP level by using 6-31G (d) level of DFT (Density Functional Theory). Theoretical calculation showed that compounds are highly biologically active, as their synthesis is exigency of the time so these compounds were synthesized. Synthesized compounds were characterized by UV–visible, FT-IR, carbon and proton NMR spectroscopies. Antioxidant and anticancer properties of compounds were calculated and their charactristics were compared with the charactristics of imidazole present in the literature and results were the almost same as calculated by theoretical method. Current research work was designed to calculate the N -alkylated NHC ligands as well as their respective selenium compounds through DFT studies. After theoretical calculations, compounds were synthesized. All the compounds show strong biological potential and also confirmed the successful synthesis of selenium based N -heterocyclic compounds. Image 1 • Theoretical calculation of Selenium N-heterocyclic carbene compounds through DFT studies. • Synthesis, characterization and biological potential of the designed compounds was carried out. • Antioxidant and anticancer properties of compounds were compared with relevant literature. [ABSTRACT FROM AUTHOR]

In this study Raman spectroscopy is employed for the characterization of two different ligands called as S1 and S2 and their respective co-ordinate complexes called C1 and C2. Specific Raman spectral signatures are observed for each of these Silver(I)- N -heterocyclic carbene complexes Ag(I)-(NHCs), which can be associated with the imidazolium ring, part of both of the ligands, indicating the formation of new coordinate covalent bond. For the detailed analysis, Raman spectral data of these ligands and complexes is analyzed by multivariate data analysis technique, Principal Component Analysis (PCA) which is found very helpful to differentiate two ligands and complexes from each other. The significant Raman peaks with higher intensities in the complexes as compared to the respective ligands are associated with imidazole ring which can be attributed to the enhanced polarizability of this ring on complex formation. Moreover, the spectral features associated with (Ag C) bond are observed with higher intensity at 360 in (C1) and 383 in (C2). This study indicates the potential of Raman spectroscopy for the characterization and confirmation of formation of organometallic complexes and other chemical products. Unlabelled Image • Raman spectroscopy employed for the characterization of two different ligands and their respective co-ordinate complexes. • Specific Raman spectral signatures observed for each of the Silver(I)- N -heterocyclic carbene complexes Ag(I)-(NHCs), associated with the imidazolium ring, part of both of the ligands. • Principal Component Analysis (PCA) is found very helpful to differentiate two ligands and complexes from each other. • Raman peaks with higher intensities in the complexes as compared to the respective ligands are associated with enhanced polarizability of imidazole ring on complex formation. [ABSTRACT FROM AUTHOR]

Four novel ligands, namely N-benzhydryl benzamide, N, N-diphenethyl benzamide, N, N-dihexyl benzamide, and N, N-dioctyl benzamide (L1, L2, L3, and L4, respectively), based on the benzamide unit were designed and computed for their different properties, such as absorption spectrum, dipole moment, theoretically expected biological properties, and frontier molecular orbitals, by evaluating the HOMO/LUMO energy orbitals strength with DFT approaches and comparing these properties with the R benzamide properties available in literature. All molecules have a suitable frontier molecular orbital diagram and L1 exhibits maximum absorption at 246.8 nm due to the strong electron donating effect of the diphenylmethane ligand group. Moreover, strongly extended conjugated groups caused a redshift in absorption spectra. Newly designed molecules may show strong biological activities against cancer, bacterial diseases, and harmful fungal disorders. [ABSTRACT FROM AUTHOR]

Crystal violet (CV) dye, because of its non-biodegradability and harmful effects, poses a significant challenge for wastewater treatment. This study addresses the efficiency of easily accessible coal fly ash (CFA)-based adsorbents such as raw coal fly ash (RCFA) and surface enhanced coal fly ash (SECFA), in removing CV dye from waste effluents. Various analytical techniques such as FTIR, XRD, SEM, TEM, BET, zeta sizer and zeta potential were employed for the characterization of the adsorbents and dye-loaded samples. BET revealed that RCFA possesses a surface area of 19.370 m 2 g -1 and SECFA of 27.391 m 2 g -1 , exhibiting pore volumes of 0.1365 cm 3 g -1 and 0.1919 cm 3 g -1 respectively. Zeta-sizer and potential analysis showed the static charges of RCFA as -27.3 mV and SECFA as -28.2 mV, with average particle sizes of 346.6 and 315.3 nm, respectively. Langmuir and Freundlich adsorption isotherms were also employed for adsorption studies. Employing central composite design (CCD) of response surface methodology (RSM), the maximum CV removal was 81.52% for RCFA and 97.52% for SECFA, providing one minute contact time, 0.0125 g adsorbent dose and 10 ppm dye concentration. From the thermodynamic studies, all the negative values of Δ G ° showed that all the adsorption processes of both adsorbents were spontaneous in nature., Competing Interests: The authors declare that they have no competing interests as denied by Journal, or other interests that might be perceived to influence the results and/or discussion reported in this paper., (This journal is © The Royal Society of Chemistry.)

This review explores recent advancements in synthesizing quinoid heteroaryls, namely quinazoline and quinoline, vital in chemistry due to their prevalence in natural products and pharmaceuticals. It emphasizes the rapid, highly efficient, and economically viable synthesis achieved through gold-catalyzed cascade protocols. By investigating methodologies and reaction pathways, the review underscores exceptional yields attainable in the synthesis of quinoid heteroaryls. It offers valuable insights into accessing these complex structures through efficient synthetic routes. Various strategies, including cyclization, heteroarylation, cycloisomerization, cyclo-condensation, intermolecular and intramolecular cascade reactions, are covered, highlighting the versatility of gold-catalyzed approaches. The comprehensive compilation of different synthetic approaches and elucidation of reaction mechanisms contribute to a deeper understanding of the field. This review paves the way for future advancements in synthesizing quinoid heteroaryls and their applications in drug discovery and materials science., Competing Interests: The authors declare no conflict of interest., (This journal is © The Royal Society of Chemistry.)

The recent advancements in utilizing organocatalysts for the synthesis of organic compounds have been described in this review by focusing on their simplicity, effectiveness, reproducibility, and high selectivity which lead to excellent product yields. The organocatalytic methods for various derivatives, such as indoles, pyrazolones, anthrone-functionalized benzylic amines, maleimide, polyester, phthalimides, dihydropyrimidin, heteroaryls, N -aryl benzimidazoles, stilbenoids, quinazolines, quinolines, and oxazolidinones have been specifically focused. The review provides more understanding by delving into potential reaction mechanisms. We anticipate that this collection of data and findings on successful synthesis of diverse compound derivatives will serve as valuable resources and stimulating current and future research efforts in organocatalysis and industrial chemistry., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

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-1 H -imidazol-2(3 H )-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., Competing Interests: The authors have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (This journal is © The Royal Society of Chemistry.)

In this study, the methyl orange (MO) dye has been degraded after screening several azo dyes due to its effective results and being toxic and carcinogenic to aquatic life and humans. An environmentally friendly, economical, and green method for water purification was used in this study using the photooxidative method. Several organic acids were screened for oxidative applications against various azo dyes but due to better results, methyl orange was selected for the whole study. Ascorbic acid, also known as vitamin C, was found to be best for photodegradation due to its high oxidative activity among various organic acids utilized. A newly developed photoreactor box has been used to conduct the photooxidation process. To evaluate the degradation efficiency of AsA, photooxidative activity was monitored periodically. When the dose of AsA was used at a contact time of 180 minutes, degradation efficiency was 96%. The analysis of degraded products was performed using HPLC and GC-MS. The nucleophilicity of HOMO-LUMO and MEPs was confirmed using density functional theory. For the optimization of the process, central composite design (CCD) in Response Surface Methodology (RSM) was utilized., Competing Interests: The authors declare no conflict of interest., (This journal is © The Royal Society of Chemistry.)

This study used an organophoto-oxidative material to degrade the toxic azo dye, methylene blue (MB), due to its hazardous effects on aquatic life and humans. MB is traditionally degraded using metal-based catalysts, resulting in high costs. Several organic acids were screened for organo-photooxidative applications against various azo dyes, and ascorbic acid (AA), also known as vitamin C, was found to be best for degradation due to its high photooxidative activity. It is an eco-friendly, edible, and efficient photooxidative material. A photocatalytic box has been developed for the study of organo-photooxidative activity. It was found that when AA was added, degradation efficiency increased from 42 to 95% within 240 min. Different characterization techniques, such as HPLC and GC-MS, were used after degradation for the structural elucidation of degraded products. DFT study was done for the investigation of the mechanistic study behind the degradation process. A statistical tool, RSM, was used for the optimization of parameters (concentration of dye, catalyst, and time). This study develops sustainable and effective solutions for wastewater treatment., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

Escherichia coli biofilms are a major cause of gastrointestinal tract diseases, such as esophageal, stomach and intestinal diseases. Nowadays, these are the most commonly occurring diseases caused by consuming contaminated food. In this study, we evaluated the efficacy of probiotics in controlling multidrug-resistant E. coli and reducing its ability to form biofilms. Our results substantiate the effective use of probiotics as antimicrobial alternatives and to eradicate biofilms formed by multidrug-resistant E. coli . In this research, surface enhanced Raman spectroscopy (SERS) was utilized to identify and evaluate Escherichia coli biofilms and their response to the varying concentrations of the organometallic compound bis(1,3-dihexylimidazole-2-yl) silver(i) hexafluorophosphate (v). Given the escalating challenge of antibiotic resistance in bacteria that form biofilms, understanding the impact of potential antibiotic agents is crucial for the healthcare sector. The combination of SERS with principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) enabled the detection and characterization of the biofilm, providing insights into the biochemical changes induced by the antibiotic candidate. The identified SERS spectral features served as indicators for elucidating the mode of action of the potential drug on the biofilm. Through PCA and PLS-DA, metabolic variations allowing the differentiation and classification of unexposed biofilms and biofilms exposed to different concentrations of the synthesized antibiotic were successfully identified, with 95% specificity, 96% sensitivity, and a 0.75 area under the curve (AUC). This research underscores the efficiency of surface enhanced Raman spectroscopy in differentiating the impact of potential antibiotic agents on E. coli biofilms., Competing Interests: The authors have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (This journal is © The Royal Society of Chemistry.)

In the current study, surface-enhanced Raman scattering (SERS) was performed to evaluate the antibacterial activity of lab-synthesized drug (1-isopentyl-3-pentyl-1 H -imidazole-3-ium bromide salt) and commercial drug tinidazole against Bacillus subtilis . The changes in SERS spectral features were studied for unexposed bacillus and exposed one with various dosages of drug synthesized in the lab (1-isopentyl-3-pentyl-1 H -imidazole-3-ium bromide salt), and SERS bands were assigned associated with the drug-induced biochemical alterations in bacteria. Multivariate data analysis tools including principal component analysis (PCA) and partial least-squares discriminant analysis (PLS-DA) have been utilized to analyze the antibacterial activity of the imidazole derivative (lab drug). PCA was employed in differentiating all the SERS spectral data sets associated with the various doses of the lab-synthesized drug. There is clear discrimination among the spectral data sets of a bacterial strain treated with different concentrations of the drug, which are analyzed by PLS-DA with 86% area under the curve in receiver operating curve (ROC), 99% sensitivity, 100% accuracy, and 98% specificity. Various dominant spectral features are observed with a gradual increase in the different concentrations of the applied drug including 715, 850, 1002, 1132, 1237, 1396, 1416, and 1453 cm -1 , which indicate the possible biochemical changes caused in bacteria during the antibacterial activity of the lab-synthesized drug. Overall, the findings show that imidazole and imidazolium compounds generated from tinidazole with various alkyl lengths in the amide substitution can be effective antibacterial agents with low cytotoxicity in humans, and these results indicate the efficiency of SERS in pharmaceuticals and biomedical applications., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

Background: Azolium salts are the organic salts used as stable precursors for generating N-Heterocyclic Carbenes and their metal complexes. Azolium salts have also been reported to have significant biological potential. Hence, in the current study, four tetra-dentate azolium salts were derived from bis-azolium salts by a new synthetic strategy., Methods: The tetra azolium salts have been synthesized by reacting the imidazole or methyl imidazole with dibromo xylene (meta, para)/ 1-bromo methyl imidazole or dibromo ethane resulting in the mono or bis azolium salts namely I-IV. V-VII have been obtained by reacting I with II-IV, resulting in the tetra azolium salts. Each product was analyzed by various analytical techniques, i.e., microanalysis, FT-IR, and NMR (1H & 13C). Salts V-VII were evaluated for their antiproliferative effect against human colon cancer cells (HCT-116) using MTT assay., Results: Four chemical shifts for acidic protons between 8.5-9.5 δ ppm in 1H NMR and resonance of respective carbons around 136-146 δ ppm in 13C NMR indicated the successful synthesis of tetra azolium salts. Salt V showed the highest IC50 value, 24.8 μM among all synthesized compounds., Conclusion: Tetra-azolium salts may play a better cytotoxicity effect compared to mono-, bi-& tri-azolium salts., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

In the present study, Raman spectroscopy (RS) along with density functional theory (DFT) calculations have been performed for the successful characterization and confirmation of the formation of three different selenium-based N-heterocyclic carbene (NHC) complexes from their respective salts. For this purpose, mean RS features and DFT calculations of different ligands and their respective selenium NHC complexes are compared. The identified characteristic RS and DFT features, of each of these ligands and their selenium complexes, show that the polarizability of benzimidazolium rings increases after complex formation with selenium. This has been shown by the enhanced intensity of the associated Raman peaks, therefore, confirming the formation of newly formed bonds. The complex formation is also confirmed by the identification of several new peaks in the spectra of complexes and these Raman bands were absent in the spectra of the ligands. Moreover, Raman spectral data sets are analyzed using a multivariate data analysis technique of Principal Component Analysis (PCA) to observe the efficiency of the RS analysis. The results presented in this study have proved the RS technique, along with DFT, an undoubtedly fast approach for the confirmation of synthesis of selenium based NHC-complexes., Competing Interests: There are no conflicts of interest to declare., (This journal is © The Royal Society of Chemistry.)

N-heterocyclic carbene (NHC) based compounds are remarkably known for astonishing biological potentials. Coordination of metal center with these compounds can substantially improve the biological potential for better efficacy. In this context, three binuclear azolium salts (L1-L3) and subsequent selenium adducts L1Se-L3Se were synthesized and assured through analytical techniques. Synthesized compounds were also simulated through computational approach and results were compared with experimental observations that also relatable with biological potentials. Synthesized compounds were screened against bacterial strains and interestingly, the studied compounds showed good antimicrobial potential with MIC values of 7.01, 10.7 and 10.5 µM for S. Aureus (gram positive bacteria) while 12.5, 11.75 and 14.5 µM against E. Coli (gram negative bacteria). The studied compounds showed good antioxidant activity to scavenge DPPH free radicals among which azolium salts were found better in antioxidant potential (IC 50 5.75-6.55 µg/mL) than their respective selenium compounds (IC 50 9.50-12.75 µg/mL). The hemolytic assay against red blood cells showed that ligands are least toxic comparative to their Se-adducts and can be further trialed for In Vivo studies., Competing Interests: Declaration of Competing Interest The authors declare that there is no conflict on interest in publishing the scientific findings in the submitted manuscript., (Copyright © 2023 Elsevier Ltd. All rights reserved.)

In the present research work, a selenium N-heterocyclic carbene (Se-NHC) complex/adduct was synthesized and characterized by using different analytical methods including FT-IR, 1 HNMR, and 13 CNMR. The antifungal activity of the Se-NHC complex against Aspergillus flavus ( A. flavus ) fungus was investigated with disc diffusion assay. Moreover, the biochemical changes occurring in this fungus due to exposure of different concentrations of the in-house synthesized compound are characterized by surface-enhanced Raman spectroscopy (SERS) and are illustrated in the form of SERS spectral peaks. SERS analysis yields valuable information about the probable mechanisms responsible for the antifungal effects of the Se-NHC complex. As demonstrated by the SERS spectra, this Se-NHC complex caused denaturation and conformational changes in the proteins as well as decomposition of the fungal cell membrane. The SERS spectra were analyzed using two chemometric tools such as principal component analysis (PCA) and partial least-squares discriminant analysis (PLS-DA). The fungal samples' SERS spectra were differentiated using PCA, while various groups of spectra were discriminated with ultrahigh sensitivity (98%), high specificity (99.7%), accuracy (100%), and area under the receiver operating characteristic curve (87%) using PLS-DA., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Background: Bacterial resistance against antibiotics remains a challenge and Raman Spectroscopy (SERS) may provide critical information concerning this., Objectives: In 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., Methods: For 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., Results: The 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., Conclusions: PCA 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., Competing Interests: Declaration of Competing Interest The authors have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023. Published by Elsevier B.V.)

Background: Surface Enhanced Raman Spectroscopy (SERS) is a very promising and fast technique for studying drugs and for detecting chemical nature of a molecule and DNA interaction. In the current study, SERS is employed to check the interaction of different concentrations of n-propyl imidazole derivative ligand with salmon sperm DNA using silver nanoparticles as SERS substrates., Objectives: Multivariate data analysis technique like principal component analysis (PCA) and partial least squares-discriminant analysis (PLS-DA) are employed for the detailed analysis of the SERS spectral features associated with the mode of action of the imidazole derivative ligand with DNA., Methodology: Silver nanoparticles were used as a SERS substrate in DNA-drug interaction. Five different concentrations of ligands were interacted with DNA and mix with Ag-NPs as substrate. The SERS spectra of were acquired for all seven samples and processed using MATLAB. Additionally, PCA and PLS-DA were used to assessed the ability SERS to differentiate interaction of DNA-drug., Results: Differentiating SERS features having changes in their peak position and intensities are observed including 629, 655, 791, 807, 859, 1337, 1377 and 1456 cm -1 . These SERS features reveal that binding of ligand with DNA is electrostatic in nature, and have specificity to major groove where it forms GC-CG interstrand cross-linking with the DNA double helix., Conclusions: SERS give significant information regarding to Drug-DNA interaction mechanism, SERS spectra inferred the mode of action of anticancer compound that are imidazole in nature., Competing Interests: Declaration of Competing Interest The authors have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022. Published by Elsevier B.V.)

Background: Raman spectroscopy is an effective tool for determining the antibacterial actitivites of organometallic compounds against different bacterial strains., Objectives: The purpose of current study is to check the anibacterial activites of ligand (3-chlorobenzoic acid) and its respective zinc complex against gram positive and gram-negative bacterial strains by using surface enhanced Raman spectroscopy (SERS)., Methods: The ligand (3-chlorobenzoic acid) and its respective zinc complex caused different biochemical changes in gram-positive and gram-negative bacterial strains such as lipid contents, DNA/RNA contents, proteins contents, peptidoglycan contents and bacterial spore contents which can be observed with different SERS spectral features. Furthermore, PCA was employed for differentiating the mechanism of action of zinc complexes against gram-positive bacterial strain and gram-negative bacterial strain., Results: Surface enhanced Raman spectroscopy (SERS) has been employed for analyzing the antibiotic activities of 3-chlorobenzoic acid ligands and their respective zinc complexes against Escherichia coli (gram-negative) and Bacillus subtilis (gram-positive) bacterial strains. The bioactivity assay and SERS spectral results clearly show that the complex causes more degradation in both bacterial cells (E. coli and B. subtilis) as compared to ligand. Furthermore, PCA was employed for differentiating the mechanism of action of zinc complexes against gram-positive bacterial strain and gram-negative bacterial strain., Conclusion: SERS technique along with chemometric tools have successfully differentiated the antibiotic activities of 3-chlorobenzoic acid ligands and their respective zinc complexes against Escherichia coli (gram-negative) and Bacillus subtilis (gram-positive) bacterial strains., Competing Interests: Declaration of Competing Interests The authors have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022. Published by Elsevier B.V.)

Development of novel metallodrugs with pharmacological profile plays a significant role in modern medicinal chemistry and drug design. Metal complexes have shown remarkable clinical results in current cancer therapy. Gold complexes have attained attention due to their high antiproliferative potential. Gold-based drugs are used for the treatment of rheumatoid arthritis. Gold-containing compounds with selective and specific targets are capable to assuage the symptoms of a range of human diseases. Gold (I) species with labile ligands (such as Cl in TEPAuCl) interact with isolated DNA; therefore, this biomolecule has been considered as a target for gold drugs. Gold (I) has a high affinity towards sulfur and selenium. Due to this, gold (I) drugs readily interact with cysteine or selenocysteine residue of the enzyme to form protein-gold(I) thiolate or protein-gold (I) selenolate complexes that lead to inhibition of the enzyme activity. Au(III) compounds due to their square-planner geometriesthe same as found in cisplatin, represent a good source for the development of anti-tumor agents. This article aims to review the most important applications of gold products in the treatment of human colon cancer and to analyze the complex interplay between gold and the human body., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

Synthesis and anticancer studies of three symmetrically and non-symmetrically substituted silver(I)-N-Heterocyclic carbene complexes of type [(NHC) 2 -Ag]PF 6 (7-9) and their respective (ligands) benzimidazolium salts (4-6) are described herein. Compound 5 and Ag-NHC-complex 7 were characterized by the single crystal X-ray diffraction technique. Structural studies for 7 showed that the silver(I) center has linear C-Ag-C coordination geometry (180.00(10) o ). Other azolium and Ag-NHC analogues were confirmed by H 1 and C 13 -NMR spectroscopy. The synthesized analogues were biologically characterized for in vitro anticancer activity against three cancer cell lines including human colorectal cancer (HCT 116), breast cancer (MCF-7), and erythromyeloblastoid leukemia (K-562) cell lines and in terms of in vivo acute oral toxicity (IAOT) in view of agility and body weight of female rats. In vitro anticancer activity showed the values of IC 50 in range 0.31-17.9 μM in case of K-562 and HCT-116 cancer cell lines and 15.1-35.2 μM in case of MCF-7 while taking commercially known anticancer agents 5-fluorouracil, tamoxifen, and betulinic acid which have IC 50 values 5.2, 5.5, and 17.0 μM, respectively. In vivo study revealed vigor and agility of all test animals which explores the biocompatibility and non-toxicity of the test analogues.

Background: Cancer is characterized by uncontrolled cell division caused by dysregulation of cell proliferation. Therefore, agents that impair cancer cell proliferation could have potential therapeutic value. Higher plants are considered to be a good source of anticancer agents, and several clinically tested chemotherapeutic agents have been isolated from plants or derived from constituents of plant origin., Methods: In the present study, a prenylated flavone (isoglabratephrin) was isolated from aerial parts of Tephrosia apollinea using a bioassay-guided technique. Chemical structure of the isolated compound was elucidated using spectroscopic techniques (NMR, IR, and LC-MC), elemental analysis and confirmed by using single crystal X-ray analysis. The antiproliferative effect of isoglabratephrin was tested using three human cancer cell lines (prostate (PC3), pancreatic (PANC-1), and colon (HCT-116) and one normal cell line (human fibroblast)., Results: Isoglabratephrin displayed selective inhibitory activity against proliferation of PC3 and PANC-1 cells with median inhibitory concentration values of 20.4 and 26.6 μg/ml, respectively. Isoglabratephrin demonstrated proapoptotic features, as it induced chromatin dissolution, nuclear condensation, and fragmentation. It also disrupted the mitochondrial membrane potential in the treated cancer cells., Conclusion: Isoglabratephrin could be a new lead to treat human prostate (PC3) and pancreatic (PANC-1) malignancies., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.)