New series of triazole/pyrazole and tetrazole/triazole/pyrazole ligands were synthesized and coordinated with various transition metals to yield a diverse library of 14 complexes. All compounds were fully characterized by elemental analysis, mass spectrometry, powder X-ray diffractometry, and a range of spectroscopic techniques (1H NMR, 13C NMR, FT-IR, and UV-visible diffuse reflectance). The crystal and molecular structures were elucidated via single-crystal X-ray diffraction, and their supramolecular features were explored through Hirshfeld surface analysis. The 57Fe Mössbauer and magnetic SQUID measurements confirmed the high-spin nature of the FeII complex 1. In the three human cancer cell lines, most metal complexes are somewhat more cytotoxic than the inactive ligands, with Co(II) complexes 2 and 8 being the most potent in two of the cell lines (with IC50 values in the two-digit micromolar range). Overall, this study highlights how blending tetrazole/triazole/pyrazole ligands with transition metals can lead to coordination compounds with potential in anticancer research, as a proof of concept. These results add valuable insight to the expanding field of metal-based therapeutics and could help guide the development of next-generation, more effective agents.

A bidentate ligand 1‐methyl‐3‐(5‐methyl‐1H‐pyrazol‐3‐yl)‐1H‐1,2,4‐triazole ( L21 ), and transition‐metal complexes, [Cu(L21) 2 (NO 3 ) 2 ] ( 1 ) and [Cr 2 (L21) 4 (OH) 2 ](NO 3 ) 4 ( 2 ), were synthesized and characterized by single‐crystal X‐ray diffraction, FT‐IR, UV–vis spectroscopy, and high‐resolution mass spectrometry. Complex 1 contains a Cu II center located on an inversion center with chelating L21 ligands in the equatorial plane and coordinated nitrate anions, while 2 is a dinuclear Cr III complex with a Cr···Cr separation of 2.998 Å, stabilized by bridging hydroxide ligands and counterbalanced by lattice nitrate anions. While L21 showed negligible antibacterial activity, its coordination with metal centers led to a marked improvement. In assays against E. coli , P. aeruginosa , S. aureus , and B. subtilis , 2 exhibited inhibition zones ranging from 9.75 ± 0.92 to 10.25 ± 0.31 mm and a minimum inhibitory concentration of 2.5 mmol/L. Frontier orbital analysis revealed a higher electrophilicity index for 2 ( ω = 50.19/48.95 eV) compared with 1 ( ω = 2.92/7.26 eV), indicating a greater tendency to accept electron density, while Hirshfeld and noncovalent interaction analyses revealed a denser interaction network in 2 . Molecular docking against aquaporins, S. aureus phosphofructokinase, and human serum albumin revealed stronger predicted binding affinities for 2 . L21 is a tunable scaffold for developing biologically active transition‐metal complexes with antibacterial properties.

In this work, we have synthesized two hybrid materials by grafting 1'-((1H-tetrazol-5-yl)methyl)-3,5,5 '-trimethyl-1 ' H-1,3 '-bipyrazole on technical-grade silica and mesoporous MCM-41. Comprehensive characterization was carried out by various methods namely scanning electron microscopy, solid-state C-13 NMR, FT-IR and elemental analysis to determine successful functionalization and modification of the inorganic supports. Nitrogen adsorption-desorption was also assessed for textural studies. The hybrid materials were then thoroughly tested in adsorption studies for their hazardous metal ion separation efficiencies; specifically against Cu(II), Cd(II) and Pb(II). Both hybrid sorbents showed excellent performance, with silica-based and MCM-41-based, revealing adsorption capacities of 94.56 mg/g and 130.89 mg/g, respectively in Cu(II) extraction. In addition, kinetic studies also demonstrated quick uptake (over 80% in the first 15 min), excellent selectivity, and reusability for six cycles with less than 5% efficiency loss. Cumulatively, this work presents two highly promising hybrid sorbents that bring together all the key strengths required for practical water treatment including high capacity, selective and rapid removal rate, reusability over multiple cycles with marginal performances decrease, and most importantly, a dependable experience in real-world contaminated water of up to 49% of Cu(II) removal even at trace concentrations.

In this work, two new hybrid materials, MP1 and MP2, were synthesized by modifying the mesoporous silica MCM-41 with 5,10,15,20-tetrakis(pentafluorophenyl)porphyrin as well as 5,10,15,20-tetra(pyridin-4-yl)porphyrin, respectively. The successful modification was consistently confirmed through multiple characterization techniques. The adsorption performance of these hybrid systems for Cd(II), Cu(II), and Pb(II) ions was thoroughly investigated using different isotherm and kinetic models to understand the adsorption mechanism. Both materials exhibited significant affinity for Pb(II) ions, with maximum adsorption capacities of 265.70 mg/g for MP1 and 77.69 mg/g for MP2, surpassing many previously reported systems. The adsorption process was remarkably fast, reaching 65

Two novel silica-based hybrid materials, M1 and M2 , based on silica gel and MCM-41 with a ditopic triazole-pyrazole ligand grafted onto their surfaces, respectively, were successfully synthesized and fully characterized. The adsorption capacity of these organic–inorganic hybrid materials was evaluated for copper(II), cadmium(II), and lead(II) ions. Experimental parameters including solution pH, contact time, temperature, and adsorbate concentration were systematically investigated. The obtained experimental data were analyzed using diverse adsorption isotherms and models to assess and interpret the behavior of the adsorbents. Notably, the newly synthesized materials exhibited exceptional selectivity, ultra-rapid adsorption rates within the first few minutes, and high removal efficiencies of 81.40 and 121.26 mg/g for M1 and M2 , respectively, towards Cd(II). Moreover, reusability assessments demonstrated excellent consistency, with only marginal decreases in adsorption capacities of less than 8% observed over five consecutive cycles. Interestingly, the application of M1 and M2 for the extraction of transition metals from real contaminated river water, from Nador city in Morocco, showcased their effectiveness in removing heavy metal ions even at low concentrations, with M2 achieving up to 67% cadmium removal. These findings highlight the potential of both materials as reliable systems for heavy metal removal in practical environmental remediation applications, with material M2 demonstrating superior performance over M1 . Graphical abstract

Based on our previous results obtained on the coordination of bis-pyrazolyl bis-acetate pincer ligand towards heavy metals, mesoporous silica (pore size: 60 Å) was functionalized with a new NNN pincer ligand prepared through three surface modification steps to obtain a novel mesoporous material @SiA3. This study reports the synthesis and the application of @SiA3 for the removal of heavy metal ions (Pb2+, Cu2+, and Cd2+) from aqueous media. The obtained material @SiA3 was characterized by a series of analytical techniques including FT-IR, solid-state NMR 13C and 29Si, BET, EA, SEM and BJH which all confirmed the successful grafting. Following the characterization, batch adsorption experiments were conducted to investigate the influence and the effect of various parameters: initial ions concentration, pH solution, equilibrium time, kinetics, temperature, thermodynamic properties and selectivity toward Pb2+, Cu2+ and Cd2+. The main findings from batch adsorption experiments demonstrated that @SiA3 has a remarkable affinity and high selectivity toward Cu2+ achieving a maximum adsorption capacity of 127 mg/g in less than 15 min with stable efficiency after 5 cycles of regeneration/reusability maintaining over 98% of its initial efficiency. The adsorption kinetics were best described by the pseudo second order (PSO) model, while the equilibrium data fitted the Langmuir isotherm model, confirming a chemisorption mechanism involving monolayer adsorption onto a homogenous surface. Furthermore, thermodynamic studies revealed the adsorption to be spontaneous and endothermic with increased efficiency at higher temperatures. @SiA3 practical applicability could be used for the adsorption of copper in real river water sample from the Oued Za river in Morocco without interferences of other transition metal ions. To further understand this performance, the mechanism of metal ion adsorption is discussed in detail, highlighting the role of ligand structure in driving selectivity. The proposed removal mechanism is chelation, where the nitrogen cavity NNN of the rigid pincer ligand selectively coordinate with Cu2+ ions, as supported by Hard-Soft-Acid-Base (HSAB) theory.

This research introduces a novel coordination complex synthesized by pyrazole ligand, a mononuclear complex was revealed by single-crystal X-ray diffraction, which helped identify this crystal structure: [(L3)4Cu2Cl4] (BT1). The complex exhibits remarkable antibacterial and antifungal performances against Bayoud (FOA), showcasing their potential as effective agents in combating microbial infections. Furthermore, the anti-inflammatory activity of both the complex and the ligand were studied and evaluated through the study of Protein denaturation, Erythrocyte Hypotonia-induced Hemolysis, and Erythrocyte Heat-induced Hemolysis. In addition to their biological activities, the complex is explored for their catalytic potential. The catalytic research demonstrates the versatility of the synthesized compound in promoting various reactions, thereby contributing to the field of catalysis. The intricate interplay between the molecular structures and their diverse functionalities is investigated to gain insights into the mechanisms underlying the observed effects.

Low-cost mesoporous silica material, functionalized with a bidentate pyrazolyl pyridine metal acceptor and presenting a high specific surface area of 417 m(2)/g, was synthesized (mSi-L3) using a two-step procedure and characterized in detail to confirm the successful covalent binding onto silica surface. Notably, mSi-L3 exhibited strong selectivity for Pb-II among CdII and CuII ions, and displayed rapid metal ion removal, typically less than 10 min, from water samples. The influence of various environmental parameters on the adsorption process, such as pH, contact time and temperature, was systematically investigated. Optimal adsorption of metal ions was achieved at pH 6, as lower pH values reduced the availability of active sites due to competitive hydronium ion presence. Kinetic studies indicated that the adsorption process adhered to the pseudo-second-order model, suggesting a chemisorption mechanism. Temperature significantly influenced the adsorption capacity, with increased temperatures enhancing metal ion removal and confirming the endothermic nature of the process. The isotherm study suggests that the Langmuir model accurately describes the adsorption process, confirming that Cu-II, Cd-II and Pb-II ions are adsorbed as a monolayer on the homogeneous surface of m-SiL3 material, implying that the material has uniform adsorption sites where each metal ion occupies a distinct site without interaction with neighbouring ions. These findings underscore the importance of optimizing environmental conditions to maximize the efficiency of mSi-L3 for heavy metal removal. Also, mSi-L3 demonstrated excellent stability, with only a slight (similar to 1- 3 %) decrease in functional groups on its surface after multiple regeneration cycles. Extensive analytical studies conducted with real water samples provided further evidence of the stability and effectiveness of mSi-L3 for the separation of metal trace elements of lead, copper and cadmium.

The Cover Feature illustrates how a newly obtained dinuclear cobalt complex bearing a novel bipyrazole and tetrazole-based ligand 1′-((1H-tetrazol-5-yl)methyl)-3,5,5′-trimethyl-1′H-1,3′-bipyrazole fights off the fungus Fusarium oxysporum f. sp. Albedinis, represented in blue, which is the main cause of the Bayoud disease responsible for great damage to the palm trees in North Africa. In a fictional boxing match, the dinuclear cobalt metal complex is knocking out the fungi with ease, symbolising the treatment of sick plants, thus yielding healthy palm trees ready to be harvested for dates. The artwork for the cover was done by Olivera Cvetković. More information can be found in the Research Article by Y. Garcia and co-workers.

In this study, a two pyrazole derivatives; 2-(5-methyl-1H-pyrazole-3-carbonyl)-N-phenylhydrazine-1-carboxamide (Pyz-1) and 4-amino-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol (Pyz-2) were synthesized and characterized by 13C-NMR, 1H-NMR, FT-IR, and mass spectrometry. A complete molecular structures optimization, electronic and thermodynamic properties of Pyz-1 and Pyz-2 in gas phase and aqueous solution were predicted by using hybrid B3LYP method with the 6-311++G** basis sets. Pyz-1 and Pyz-2 were evaluated in vitro for their anti-diabetic, antioxidant and xanthine oxidase inhibition activities. For anti-diabetic activity, Pyz-1 and Pyz-2 showed a potent α-glucosidase and α-amylase inhibition with IC50 values of 75.62 ± 0.56, 95.85 ± 0.92 and 119.3 ± 0.75, 120.2 ± 0.68 µM, respectively, compared to Acarbose (IC50(α-glucosidase) = 72.58 ± 0.68 µM, IC50(α-amylase) = 115.6 ± 0.574 µM). In xanthine oxidase assay, Pyz-1 and Pyz-2 exhibited remarkable inhibitory ability with IC50 values 24.32 ± 0.78 and 10.75 ± 0.54 µM, respectively. The result of antioxidant activities showed that the title compounds have considerable antioxidant and radical scavenger abilities. In addition, molecular docking simulation was used to determine the binding modes and energies between the title compounds and α-glucosidase and α-amylase enzymes.

In this study, we synthesized two coordination complexes based on pyrazole-based ligands, namely 1,5-dimethyl-N-phenyl-1H-pyrazole-3-carboxamide (L1) and 1,5-dimethyl-N-propyl-1H-pyrazole-3-carboxamide (L2), with the aim to investigate bio-inorganic properties. Their crystal structures revealed a mononuclear complex [Ni(L1)2](ClO4)2 (C1) and a dinuclear complex [Cd2(L2)2]Cl4 (C2). Very competitive antifungal and anti-Fusarium activities were found compared to the reference standard cycloheximide. Additionally, L1 and L2 present very weak genotoxicity in contrast to the observed increase in genotoxicity for the coordination complexes C1 and C2.

A series of new heterocyclic systems derivatives of coumarin were prepared, and their chemical structures were well confirmed by 1H/13C NMR analyses. On the other hand, Spike-RDB protein of SARS-CoV-2 virus is one of the most crucial investigated targets in the field of combat against Covid-19 pandemic, due to its decisive role in the infection process by facilitating viral entry into the human host cells. In this context, Molecular docking experiments were carried out to identify the possible binding affinity of the synthesized compounds in the binding domain of Omicron S-RBD-hACE2 complex. The outputs revealed that some compounds showed highest binding affinities even than the control drugs used in this study. It was found that certain crucial residues like Glu37, His34, and Lys353, responsible for the binding of the spike protein to its hACE2 receptor, established significant hydrogen and electrostatic interactions with the ligands.

Pollution caused by heavy metals poses a global threat to both human health and ecosystems. While there are existing methods to address this issue, it is essential to acknowledge their drawbacks: high cost, substantial energy requirements, and the generation of toxic waste. Consequently, the scientific community is strongly dedicated to developing more efficient, cost-effective, and environmentally friendly approaches. Among these, adsorption has emerged as a powerful, green, and sustainable method for water purification. Specifically, non-toxic biomaterials like cellulose-based adsorbents have garnered significant interest in the field. The surface of cellulose is enriched with numerous hydroxyl groups, enabling the incorporation of chemical moieties that enhance adsorption capabilities for toxic metal cations. Cellulose's high chemical versatility allows for its modification through various synthetic approaches, enabling fine-tuning of its structural properties. Combined with its intrinsic properties, such as porosity, surface area, and chemical stability, this makes cellulose an excellent substrate for developing adsorbents with enhanced capabilities for metal cation removal. Modifying cellulose-based adsorbents can improve and tailor their adsorption capacity and selectivity towards specific toxic metal cations, as well as their robustness, allowing for recovery, regeneration, and reusability. Additionally, the widespread availability of cellulose in nature enhances the cost-effectiveness and reduces the environmental impact of developing novel adsorbent materials. In this paper, we present a comprehensive and up-to-date literature review that highlights the remarkable progress on synthetic strategies used to obtain cellulose-based adsorbents and their application in wastewater treatment, particularly focusing on the removal of heavy metal ions.

New coordination compounds made of two novel tetrazole and C,N-bipyrazole ligands, 2-(3,5,5 '-trimethyl-1 ' H-[1,3 '-bipyrazol]-1 '-yl)acetonitrile (L1), and 1 '-((1H-tetrazol-5-yl)methyl)-3,5,5 '-trimethyl-1 ' H-1,3 '-bipyrazole (HL2), were prepared and fully characterized by spectroscopic techniques. Their crystal structures were identified by single-crystal X-ray diffraction revealing mononuclear complexes: [Ni(L1)(3)](ClO4)(2) (1), [Cd(L1)(2)Cl-2] (2), [Cu(HL2)(L2)]ClO4 (3), [Cu(L2)(2)] (4) and a dinuclear complex [Co-2(HL2)(L2)Cl-3] (5) comprising Co-II ions in octahedral and tetrahedral surrounding within the same unit. Noticeably, 3 and 4 show different architectural structures due to ligand deprotonation as well as the effect of the counter anion. All compounds demonstrated antimicrobial activity against Gram (+) bacteria Listeria innocua and Staphylococcus aureus, as well as Gram (-) bacteria such as Escherichia coli and Pseudomonas aeruginosa, and antifungal activity against pathogenic fungi Geotrichum candidum, Aspergillus niger, and Penicillium crustosum. Interestingly, a high inhibition activity of 97 % was reached for 5 with a low concentration of only 81.1 mu mol/L against Fusarium oxysporum f. sp. Albedinis, which is commonly damaging palm trees crops.

The inhibition potential of two new 1D coordination polymers (CP), CuL2(NO3)2 (C1) and ZnL2(BF4)2 (C2), and their cryptate-bis(1H-1,2,4-triazole)-based ligand (L1) against the corrosion of mild steel (MS) in molar hydrochloric acid medium was evaluated by employing the weight loss (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) techniques. In addition, scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM–EDS) was used to assess the surface of the steel before and after corrosion. UV–visible spectroscopy was used to examine the gravimetric solution, and to fully understand the inhibitory effect, we employed quantum chemical descriptors and Monte Carlo simulation. Based on the outcomes of the electrochemical and computational research, combined with characterization of the metal surface morphology, both metal complexes were found to be highly effective compared to the parent ligand. The findings of the EIS measurements showed that at 308 K, complexes C1 and C2 retained their inhibitory efficiency at levels over 92.3%. Furthermore, these compounds are of the mixed type, and their adsorption on the MS face was found to follow the Langmuir adsorption isotherm with the free energies of adsorption of − 42.3 and − 46.2 kJ mol−1, respectively. The experimental findings were reinforced by quantum computations and computer simulation.

In this work, three N'-arylidene-5-phenyl-1H-pyrazole-3-carbohydrazide (3a-3c), derivatives have been synthesized and fully characterized by IR, 1H & 13C NMR and ESI-MS using experimental and theoretical methods. Theoretical calculations were carried out by DFT/B3LYP method using 6-311++G(d,p) basis set. For theoretical IR, 1H & 13C NMR (with GIAO method), MEP, HOMO-LUMO energies analyses of compounds 3a-3c were performed over the optimized structures. All newly synthesized compounds were screened for their cytotoxicity, proylenpeptidase and α-glucosidase inhibitory activities. Compounds 3c showed significant anticancer activity against lung cancer cell line (H460) with the IC50 value 0.15±0.01 µM. The other compounds exhibited prolyl endopeptidase (PEP) activity. Compounds 3a and 3c have demonstrated a potent α-glucosidase inhibitory activity with the IC50 value 360.4±0.7 µM and 370.3±1.17 µM, respectively. Furthermore, in-silico based molecular docking study was performed between the title ligands and lung cancer cell line-H460 protein: 1M17. The best affinity bond was observed between compound 3c and the protein 1M17 with an energy of −8.6 (kcal/mol), an inhibition constant of 0.496769μm and an active hydrogen bond to three.

Porphyrins are an important class of ligands with a tremendous ability to capture metal ions closely related to the rich coordination chemistry of porphyrins. Herein we use this characteristic to develop silica gel grafted derivatives for water remediation applications. Therefore, two porphyrin derivatives, one with three and the other with four mercaptopyridyl units were grafted on silica gel functionalized with 3-aminopropyltriethoxysilane. The new adsorbents Si3PyS and Si4PyS were characterized using a suitable set of techniques confirming the covalent attachment of the porphyrins to the silica surface. Additionally, microscopy and N2 adsorption analysis confirmed the structural integrity and preservation of the mesoporous structure of Si during surface modification. The results show that both hybrid materials exhibit good chemical and thermal stability and an outstanding Cu2+ removal capability, with a chemical adsorption capacity of 176.32 mg g-1 and 184.16 mg g-1, respectively. These materials have also been used in real water and industrial wastewater samples with minimal interference in their adsorption capabilities. Density Functional Theory calculations were performed to confirm the good performance of the hybrid materials Si3PyS and Si4PyS towards metal ions. The functionalization of silica surface with porphyrin-based ligands bearing additional binding motifs drastically improves the adsorption capability of the new hybrids towards metal ions. The presence of pyridyl units brings a meaningful advantage, since both porphyrin core and appended pyridyl groups are able of binding Cu2+ ions with high affinity, contributing to the enhancement of the chelating features of the adsorbents prepared when compared with other ligands supported in silica-based materials.

Four mononuclear complexes (H3O){[NiL3](ClO4)3} (1), [CoL3](ClO4)2·2H2O (2), [CdL2Cl2] (3) and [CuL3](NO3)2 (4) have been prepared employing a newly synthesized 1,2,4-triazole ligand: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1H-1,2,4-triazole (L). The structures of the complexes, which crystallized in P63/m (1), P-1 (2), P1 (3), and P21/c (4), are reviewed within the context of the cooperative effect of the hydrogen bonding network and counter anions on the supramolecular formations. Moreover, within the framework of biological activity examination, these compounds showed favorable antibacterial performances compared to those of various species of bacteria, including both Gram-positive and Gram-negative strains. Significant antifungal inhibitory activity towards Fusarium oxysporum f. sp. albedinis fungi was recorded for 3 and 4 over the ligand L.

Three dinuclear coordination complexes generated from 1-n-butyl-2-((5-methyl-1H-pyrazole-3-yl)methyl)-1H-benzimidazole (L), have been synthesized and characterized spectroscopically and structurally by single crystal X-ray diffraction analysis. Reaction with iron(II) chloride and then copper(II) nitrate led to a co-crystal containing 78 % of [Cu(NO3 )(mu-Cl)(L')](2) (C-1 ) and 22 % of [Cu(NO3 )(mu-NO3 )(L')](2) (C-2 ), where L was oxidized to a new ligand L-' . A mechanism is provided. Reaction with copper chloride led to the dinuclear complex [Cu(Cl)(mu-Cl)(L)](2) (C-3 ). The presence of N-H & sdot;& sdot;& sdot;O and C-H & sdot;& sdot;& sdot;O intermolecular interactions in the crystal structure of C-1 and C-2 , and C-H & sdot;& sdot;& sdot;N and C-H & sdot;& sdot;& sdot;Cl hydrogen bonding in the crystal structure of C-3 led to supramolecular structures that were confirmed by Hirshfeld surface analysis. The ligands and their complexes were tested for free radical scavenging activity and ferric reducing antioxidant power. The complex C-1 /C-2 shows remarkable antioxidant activities as compared to the ligand L and reference compounds.

Herein we report the synthesis, DFT calculations, and molecular docking studies of a pyrazole derivative, (E)-N'-benzylidene-5-methyl-1H-pyrazole-3-carbohydrazide (E-BMPC) as alpha-glucosidase and alpha-amylase inhibitor. Molecular structure of E-BMPC has been confirmed by single crystal X-ray diffraction (XRD), FTIR, H-1, and C-13 NMR spectra. In addition, density functional theory (DFT) calculations on E-BMPC were carried out to obtain frontier molecular orbital energies and first-order static hyperpolarizability (beta). The alpha-amylase and alpha-glucosidase enzyme inhibitory of E-BMPC was also tested. E-BMPC displayed moderate inhibitory activity with IC50 values 310.57 +/- 2.67 and 182.19 +/- 3.20 against alpha-glucosidase and alpha-amylase enzymes, respectively. Molecular docking analysis provided the inhibition constant of E-BMPC molecule for alpha-amylase enzyme as 33.60 mM. Both in vitro and in silico enzyme inhibition studies showed that E-BMPC molecule is a better inhibitor for alpha-amylase than alpha-glucosidase. The beta parameter for the molecule under investigation was also calculated as 4.2 x 10(-30) esu.