This study examines the effect of second-sphere water molecules on the structural stability and properties of two Ni(II) complexes of 3-aminopyrazine-2-carboxylic acid (Hapca): the hydrated [Ni(C5H4N3Oa)a(HaO)a]& sdot;2HaO (I) and the anhydrous [Ni(C5H4N3Oa)a(HaO)a] (II). Both complexes display an octahedral coordination environment around Ni(II). Structural analyses show that hydration markedly enhances the extent and diversity of hydrogenbonding interactions, as confirmed by Hirshfeld surface and energy framework analyses. Quantum chemical descriptors were used to evaluate the electronic structure and reactivity. UV-Vis spectroscopy supported by TDDFT calculations indicates that the absorption bands are mainly ligand-centered pi ->pi* transitions, with minimal contribution from the Ni(II) center. Besides, an in silico study was performed to assess the antifungal potential of the free ligand (Hapca) and its nickel(II) complexes (I) and (II) against Candida albicans exo-beta-(1,3)-glucanase (Exg). Docking results showed strong and specific binding for both complexes, with the hydrate (I) exhibiting the lowest binding energy of all tested ligands. ADMET and drug-likeness analyses further confirmed their good pharmacokinetic profiles and predicted safety, supporting their promise as antifungal drug candidates.

In this work, two novel unsymmetrical 1,3,5-triazacyclohexane derivatives, 1,3-bis(4-methylphenyl)-5-cyclohexyl-1,3,5-triazinane (1) and 1,3-bis(4-iodophenyl)-5-cyclohexyl-1,3,5-triazinane (2), were efficiently synthesized via a mild one-pot condensation of mixed primary amines with formalin. The compounds were obtained in high yields and characterized by FT-IR, 1H/13C NMR spectroscopy, and single-crystal X-ray diffraction. Compound (1) crystallizes in the orthorhombic space group Pnma with an eea conformation, while compound (2) crystallizes in P21/c with an aae conformation. Hirshfeld surface analysis revealed the predominance of long-range H···H contacts in both crystal packings. DFT calculations, including geometry optimization, electronic structure, NBO, and vibrational frequency analyses, provided further insight into their structural and electronic properties.The antioxidant activity of the synthesized compounds was evaluated using DPPH•, ABTS•⁺, FRAP, o-phenanthroline, and NO• scavenging assays. Although weak activity was observed in the DPPH test, the compounds exhibited significant electron-transfer antioxidant behavior in the ABTS and iron-reducing assays. The methyl-substituted derivative showed the highest ABTS•⁺ scavenging activity, comparable to BHT and BHA. Preliminary structure–activity analysis suggested that the electron-donating methyl substituent was associated with enhanced antioxidant capacity, whereas replacement by iodoaryl groups reduced the antioxidant response under the experimental conditions investigated.Molecular docking studies were performed to explore the potential interactions of the synthesized triazacyclohexane derivatives with enzymes associated with oxidative stress, including MAO-B, NOX2, XO, and COX-1. The results suggested that compound (2) displayed the most favorable predicted binding affinities toward MAO-B, NOX2, and XO, while weaker interactions were observed with COX-1. These differences were associated with the nature of the substituents, where the presence of iodo-substituted aromatic groups enhanced interaction diversity and binding stability compared to the methyl-substituted analogue. While these findings provide preliminary molecular insights into possible enzyme-binding behavior, they did not directly parallel the experimentally observed antioxidant ranking, which appears mainly governed by electron-transfer mechanisms rather than enzyme-binding affinity. Therefore, these results should be considered as complementary molecular insights into possible enzyme-binding behavior.

In this work, we report a novel tin (IV) fluoride hybrid; Bis-(tyraminium)hexafluorostannate (IV) hydrate (C0H,2NO)2SnF6 & sdot;H2O (I); in which isolated [SnF6]2- octahedra are co-crystallized with tyraminium cations (C0H,2NO)*. The Tin(IV)-based compound was obtained as colorless prismatic crystals by reacting SnF2 with two equimolar equivalents of tyramine in concentrated HF solution. Single-crystal X-ray diffraction analysis revealed that (I) crystallizes in the monoclinic P2,/c space group, with its structure mainly stabilized by N-H & sdot;& sdot;& sdot;F-Sn and O-H & sdot;& sdot;& sdot;F-Sn hydrogen bonds that link the cations to the isolated anions, giving rise to alternating organic-inorganic layers. Hirshfeld surface analysis of the intermolecular interactions confirmed that the weak van der Waals forces H & sdot;& sdot;& sdot;H and H & sdot;& sdot;& sdot;F contacts play the dominant role in the stabilization of the crystal packing. DFT calculations further indicated a large HOMO-LUMO energy gap of 5.68 eV. Such a wide band gap corroborates the high optical transparency of the hybrid compound and its suitability for deep-UV applications. Furthermore, energy framework calculations revealed that strong electrostatic interactions, resulting from the arrangement of charged organic-inorganic units within the crystal, represent the dominant contribution to the crystal lattice stability.

This work reports the synthesis, crystal structure, and computational investigation of a new organic–inorganic hybrid material, bis(creatininium) hexafluorostannate(IV), (C₄H₈N₃O)₂SnF₆, composed of discrete [SnF₆]²⁻ octahedra and creatininium cations. Single-crystal X-ray diffraction reveals that the compound crystallizes in the monoclinic P2₁/n space group. Consistent with related hybrid halidometallates, the crystal packing is governed by an extensive network of N–H···F and C–H···F hydrogen bonds, which connect the organic and inorganic components into alternating layered arrangements. Additional weak non-covalent interactions, including Sn–F···Cg and C=O···Cg contacts (where Cg1 is the centroid of the imidazolidinone ring), together with dispersive H···H interactions, further reinforce the three-dimensional supramolecular architecture. Hirshfeld surface analysis confirms the predominance of F···H/H···F contacts, while energy framework calculations demonstrate that electrostatic interactions are the principal driving force for crystal stabilization, in agreement with previous studies on related organic–inorganic hybrid halidometallates.Density functional theory (DFT) calculations predict a singlet electronic ground state and a wide HOMO–LUMO energy gap of 6.572 eV, indicative of high kinetic stability, low chemical reactivity, and insulating behavior, making this hybrid material a promising candidate for deep-ultraviolet optoelectronic applications. Furthermore, molecular docking studies against Janus kinase 1 (JAK1) reveal a favorable binding affinity for the title compound, comparable to that of the co-crystallized ligand. The binding mode is stabilized by multiple hydrogen bonds involving the key residues Asp1021, Asp1003, and Asn1008, together with electrostatic and halogen interactions, indicating that complex formation is predominantly governed by polar contacts. Although the docking simulations predicted a favorable binding mode toward JAK1, these computational findings remain preliminary and require experimental validation before any biological activity can be inferred.

The copper-malonate coordination polymers [K2Cu(mal)2(H2O)2]n (1) and [Cu(mal)(DMF)]n (2) (mal = dianion of malonic acid) were synthesized using a straightforward method at two different pH settings. The compounds were structurally investigated (XRD, FTIR, UV-visible, TGA, SEM/EDS, and XPS) and showed high crystallinity and purity with discrete morphologies and coordination geometries. Cyclic voltammetry demonstrated that the Cu2+ centers remained accessible, exhibiting the redox couplings Cu2+/Cu+ and Cu+/Cu0. The processes were found to be irreversible, controlled by diffusion and charge transfer, and exhibited a small capacitive current, indicating a low internal resistance. According to diffusion and charge transfer coefficient analyses, the electron mobility was higher in [Cu(mal)(DMF)]n than in [K2Cu(mal)2(H2O)2]n. Overall, these findings show that both compounds have structural stability and efficient electroactivity, making them potential candidates for electrocatalysis and energy storage/conversion.

Two series of lanthanide-based coordination polymers (CPs) have been prepared by hydrothermal method, the first serie [Pr2(fum)3(phen)2(H2O)2]n (1a), [Ln2(fum)3(phen)2]n (Ln=Er (2a), Yb (3a)) made from 1,10-phenanthroline (phen) and fumarate (fum) as ligands, and the second [Ln2(suc)3(phen)2]n (Ln=Dy (1b), Ho (2b), Er (3b)) made from 1,10-phenanthroline (phen) and succinate (suc) ligands. Single crystal XRD analysis was performed on 3a and 2b single crystals. The analysis revealed pseudo-3D networks for both compounds, assured by H-bonds and it-it stacking interactions between the aromatic rings of each two parallel opposite phenanthroline ligands. 3a and 2b crystalize in a triclinic system, P1 space group. Each Yb3+ and Ho3+ is octa-coordinated forming around him a distorted dodecahedron. The two series of CPs were characterized by Infra-Red spectroscopy, powder XRD and their thermal stability was studied by thermogravimetric analysis. Photoluminescent properties of compounds 1a, 2a, 1b, and 3b were studied in visible region. Their emission spectra showed interesting signatures, which suggest an efficient sensitization provided by phenanthroline ligand.

A series of new functionalized oxazolidin-2-one derivatives was synthesized via the condensation of oxazolidin-2-one with chlorosulfonyl isocyanate and various substituted phenols. Their structures were elucidated using IR, 1H, and 13C NMR spectroscopies as well as mass spectroscopy, with X-ray crystallographic data provided for compound 5e. The novel synthesized compounds were screened in vitro for their potential to inhibit the urease; an enzyme that is a crucial target in the development of medications for treating urinary and gastric infections. Compared to standard thiourea, most of the investigated compounds had superior inhibitory action against urease; 5c and 5e compounds which contain 4-bromophenyl and 4-nitrophenyl, respectively displayed the best results with an IC50 values of 70 +/- 0 mu M and 70 +/- 1 mu M, while the IC50 of standard thiourea was 130 +/- 0 mu M. The in silico computational screening; DFT calculations, molecular docking against urease enzyme (PDB ID: 4H9M), molecular dynamics simulation for 100 ns, and ADME/T properties simulation were estimated to analyze the performance of N-substituted oxazolidin-2-one derivatives. Based upon our results, good correlations with the experimental findings are found, and 5e is the most promising compound from this series.

The ligand 1,3,5-tris(p-bromophenyl)-1,3,5-triazacyclohexane was synthesized with a 79.4 % yield and characterized via FT-IR, NMR, UV-Vis spectroscopy, and single-crystal X-ray diffraction, revealing a monoclinic P21/c structure (a = 8.5495(11) & Aring;, b = 17.850(2) & Aring;, c = 13.3261(18) & Aring;, beta = 99.491(9)degrees. Hirshfeld surface analysis showed dominant C & ctdot;Br (26.3 %) and H & ctdot;H (25.9 %) interactions, stabilizing crystal packing. Molecular docking studies against Escherichia coli (PDB: 6F86) and Staphylococcus aureus (PDB: 6LKI) proteins yielded binding affinities of-30.64 kJ/mol and-31.14 kJ/mol, respectively, outperforming amoxicillin (-23.7 kJ/mol and-25.96 kJ/mol), indicating strong antibacterial potential. In silico ADMET analysis suggests favorable pharmacokinetics but poor water solubility due to hydrophobic bromophenyl groups. Compared to its dichloromethane solvate, the title compound exhibits distinct intermolecular interactions. These findings highlight the ligand's potential as a novel antibacterial agent, warranting further in vitro studies.

The title compounds, 2-(((1-methyl-1H-imidazol-2 yl)methyl)sulfanyl)methyl)-1H-benzo[d]imidazole and its ZnII complex were synthesized. The structure of the resulting products confirmed by spectroscopic techniques including FTIR, 1HNMR , 13CNMR and single crystal X-ray diffraction. The single crystal X-ray analyses reveal that the centrosymmetric ZnII cation Zn(MIMTMB)2Cl2 complex is tetrahedrally coordinated by two N chelating azole ligand and by two chlorine atoms in a distorted tetrahedral geometry. The cohesion of the structure and stability are ensured by intermolecular O-H center dot center dot center dot O, N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds. The intermolecular interactions in complex and ligand are further inspected by Hirshfeld surface analysis. The docking results indicate that ligand MIMTMB exhibits a promising antioxidant activity, supported by its strong binding affinity to cytochrome c peroxidase (CCP) and significant inhibition of DPPH radicals in vitro. Conversely, the zinc complex, Zn(MIMTMB)Cl2, exhibits weaker antioxidant activity.

Three novel sulfonylphthalimide derivatives (A-C) have been produced and their antibacterial efficacy was assessed against five bacterial strains: Pseudomonas aeruginosa, Klebsiella pneumoniae, Staphylococcus aureus, Serratia marcescens, Serratia odorifera, and three fungal strains of the Candida genus : Candida albicans, Candida Kefyr and Candida krusei. One crystal of compound C under study was chosen for X-ray diffraction study, it crystallizes in orthorhombic crystal system with Pmn21 space group. The synthesized compounds have been identified as potential inhibitors of the enzyme dihydropteroate synthase through molecular docking studies, highlighting their precise interaction modes and strong affinity for the target. Furthermore, these molecules exhibit promising characteristics for therapeutic development, including an absence of toxicity, excellent absorption capacity, and favorable pharmacokinetic parameters, making their use potentially effective and safe, according to rigorous ADME (Absorption, Distribution, Metabolism, Excretion) and toxicity analyses.

In this paper, we report the synthesis and the structure–activity relationship study of three hydrazone analogs; the Schiff base hydrazone SBH and 2, 4-dinitrophenylhydrazones H1 H2 derived from (E)-chalcones, to identify the active fragment of each structure. This identification has been carried out following in vitro biological evaluation, which revealed that the analogs H1 and H2 showed significant antibacterial activity due to their (E)-chalcone fragments characterized by proton NMR data and demonstrated by the docked view with emphasis on the involvement of these moieties in the interaction with the DNA gyrase, and thus contributes to the pharmacophore modeling. At the same time, SBH exhibited the highest free radical DPPH scavenging power associated with hydrogen bonding and conjugated push−pull chromophores, which were elucidated by reported vibrational assignments and absorption spectra. The DFT optimizations gave rise to non-planar and distorted structures around the hydrazone group with comparable geometrical parameters. The chemical descriptors predict comparable biological activities, while the BDE necessary for the H-abstraction indicated the best antioxidant activity for the Schiff base hydrazone SBH compound. 2, 4-Dinitrophenylhydrazone analogs with (E)-chalcone and/or push-pull moieties were synthesized and characterized. The in-vitro and in-silico studies were carried out both to find the structure-activity relationship and to model the pharmacophore.

This study articulates the synthesis, spectroscopic characterization, antimicrobial, anti-inflammatory evaluation, theoretical calculations, and molecular docking analysis of a novel α-aminophosphonates derived from aminopyridine as potential antibacterial pharmacophore. The structures of all compounds was established using FTIR, 1H, 13C, 31P NMR spectroscopy. A single crystal of the studied compound 3g was selected for X-ray diffraction analysis, it crystallizes in the monoclinic crystal system with P 21/n space group. Theoretical studies based on density functional theory (DFT) at the B3LYP /6-31G (d, p) level of theory was utilized to investigate the stability and electronic properties electronic of the studied α-aminophosphonates. The ADME/toxicity analyzes carried out by Swiss ADME and OSIRIS software show that all synthesized molecules exhibited good pharmacokinetics, bioavailability and had no toxicity profile.

In this study, a novel Cerium-based MOFs with 1,10-phenanthroline (phen) and fumaric acid (H2fum) has been hydrothermally synthesized as single crystal structurally characterized by X-ray diffraction, IR spectroscopy and ATG measurements. This compound corresponds to the formula: [Ce2(phen)2(fum)3(H2O)2]n(I), it crystallizes in the triclinic system with space group P1, with the following parameters: a = 9.062(1) & Aring;, b = 10.0608(5) & Aring;, c = 10.603(1) & Aring;, alpha = 72.545(6) degrees, (3 = 77.57(1) degrees, Y = 69.959(6) degrees, V = 859.49(14) & Aring;3, Z = 2. The structure revealed 2D bridged polymeric chains where the adjacent Ce(III) atoms are bridged by fumarate linkers with a mean intermetallic distance of about 9.36 & Aring;. H center dot center dot center dot O bonds link the 2D sheets leading to a pseudo 3D network, while the stability of the structure is assured by a weak it-it stacking between parallel and opposed phen ligands. The Ce3+ cation is nona-coordinated and it is in a distorted tricapped trigonal prism geometry. Hirshfeld surface analysis was used to investigate the non-covalent intermolecular interactions and the dominant H center dot center dot center dot O, H center dot center dot center dot C and H center dot center dot center dot H contacts were quantified. The thermal properties of the considered coordination polymer (I) are also discussed and disclose that (I) is stable up to 300 degrees C. Besides, this study explores the potential of (I) as an inhibitor of the carbonic anhydrase IX enzyme (CA IX), a critical player in tumor microenvironment regulation. Through molecular docking simulations, we elucidate the binding interactions between (I) and CA IX, the results suggest the efficiency of (I) as a CA IX inhibitor. Moreover, we assessed the drug-likeness properties and ADMET characteristics of (I), providing valuable insights for its potential as a therapeutic agent.

The pollution induced by organic dyes is one of the paramount concerns worldwide. Therefore, it is critical to design an efficient preventative plan to address this issue. A novel photocatalyst Zn-MOF was successfully synthesized through the slow evaporation method for effective photocatalytic degradation upon solar light. The compound was characterized using varied characterization approaches, including XRD, TGA, SEM/EDS, XPS, FTIR, UV-vis, and EIS spectroscopy. Photocatalytic efficiencies were assessed by removing MV, RhB, and MB under solar exposure. Within 180 min, the findings revealed abatements of 94.3, 94.2, and 93 % for MV, RhB, and MB dyes, respectively. Additionally, Zn-MOF possesses outstanding reusability without losing activity for the first 5 cycles. Moreover, quenching experiments showed that center dot O-2(-), h(+), and (OH)-O-center dot recreated a pivotal role in the degradation process. An appropriate mechanism was proposed in light of previous Mott-Schottky and UV-vis spectroscopy findings. Altogether, this work illustrates that the Zn-MOF photocatalyst could be a promising prospect for environmental purification.

A one-pot synthetic strategy was developed for the synthesis of novel sulfamidophosphonates via a three -component Kabachnik-Fields reaction of sulfanilamide, triethyl phosphite, and various aldehyde using ul-trasound irradiation. Seven organophosphorus derivatives were synthesized with high yields through this newly developed method. The target compounds were characterized by 1 H, 31 P, 13 C NMR, and IR. The molecular structure of 4a was obtained by X-ray diffraction on the monocrystal. Crystal belongs to the orthorhombic system with space groups Pbca. Insight into the binding mode of the synthesized com-pounds (ligand) into the binding sites of SARS-CoV2 (PDF code: 5R80 ) was provided by docking studies, performed with the help of Maestro 9.0 docking software.(c) 2022 Elsevier B.V. All rights reserved.

A novel potentially biologically active oxazaphosphinane derivatives was synthesized by facile synthetic approaches from the combination of hydroxyaniline, aldehyde, and triethylphosphite. The crystal structure of compound 1b has been determined. Single crystals belong to the triclinic system with p - 1 space. The relative in vitro antitumor activity against human cell lines (PRI, K562, and JURKAT) of these derivatives in comparison to chlorombucil is reported. All synthesized compound showed excellent activity with IC50 value of 0.014-0.035 mM. The binding energy of the Epidermal growth factor receptor (EGFR)-oxazaphosphinane complex and the calculated inhibition constant using docking simulation showed that all molecules has the ability to inhibit EGFR therapeutic target. In addition, DFT calculation has been used to analyze the electronic and geometric characteristics. [GRAPHICS] .

In this present study, we describe a simple, effective and greener one-pot microwave-assisted synthesis of novel alpha-sulfamidophosphonates 4(a-l), and 5(a, b) that were rationally designed and synthesized following the principle of the superposition of bioactives substructures. This reaction was accomplished by the condensation of various aromatic aldehydes, sulfamide and diethyl phosphite via the Kabachnik-Fields reaction using ethanol as solvent under catalyst-free conditions. The corresponding products were obtained with good yields, in short reactions time and no side product was observed. All the newly synthesized compounds were systematically characterized by IR, H-1 NMR, C-13 NMR and P-31 NMR analysis and the structures of the compounds 4 b and 4 c were further analyzed by single crystal X-ray diffraction.

Coordination complexes are one of the subjects of study of contemporary inorganic chemistry, also, a considerable interest has arisen in the development and synthesis of new coordination compounds possessing various biological activities, such as antimicrobial, anti-inflammatory, antifungal and anticancer [1,2].However, it has also been established that most of the coordination compounds of sulfanilamide derivatives have shown desirable properties which are more effective than the free ligand [3].The Sulfamethoxazole (SMX) "a sulfonamide derivative" is a well-known sulfa drug used for bacterial infections such as urinary tract infections.The sulfonamide functional groups present in SMX might be responsible for the antimicrobial activities of these types of drugs [4].For this purpose, two new complexes of Zinc(II) with SMX ligand were successfully synthesized using conventional soft chemistrybased route, at room temperature, these later have been fully characterized by single-crystal and powder X-ray diffraction, IR, UVvisible absorption and RMN spectroscopy techniques.The intermolecular contacts were examined using Hirshfeld Surface investigation.Furthermore, computational analysis were performed through Density Functional Theory (DFT) utilizing the mPW1PW91 basis set at the TZVP level of theory and the theoretical results were correlated with experimental data.Single-crystal XRD analysis reveals that the two zinc complexes crystallise in two different systems: the 1st monoclinic with P21/a [5], and the 2nd orthorhombic with Pnma [6].These compounds are mononuclear complexes in which the Zn(II) metal ion is in a slightly distorted tetrahedron coordination arrangement.Microbiological studies of the free ligand and its synthesized Zn(II) coordination complexes were estimated against one Grampositive, five Gram-negative bacteria, three funguses, and were evaluated using the well-diffusion method in DMSO.In most cases, the complexes showed moderate to strong antimicrobial activity against E. Coli, P. aeruginosa, S. aureus and F. pseudograminearum with a total inhibitory activity against S. aureus by the 2nd compound

The synthesis of Schiff base hydrazone SBH; (E)-4-((2-(2,4-dinitrophenyl)hydrazono)methyl)-2-methoxyphenol, was carried out via the addition-elimination reaction of 2,4-dinitrophenylhydrazine (DNP) on an aromatic aldehyde commercially sourced ; vanillin. The product was identified by the usual FTIR, Raman, UV-Visible and (1H & 13C) NMR spectroscopic methods. The prediction of pharmacophore fractions of SBH and its two synthesized 2,4-dinitrophenylhydrazone analogs, H1; (Z)-1-(2,4-dinitrophenyl)-2-[(E)-3-(4-methylphenyl)-1-phenylallylidene] hydrazine and H2 ; (Z)-1-[(E)-3-(4-chlorophenyl)-1-(naphthalen-1-yl)allylidene]-2-(2,4-dinitrophenyl) hydrazine, has been carried out following their biological valorization, which reveal that SBH product exhibited the highest free radical DPPH scavenging power of 68.08% ; due to proton-donating ability of azomethine, amino and hydroxy groups of 4-(2-hydrazono)methyl-2-methoxyphenol pharmacophore proved by reported vibrational assignments and absorption spectra. While its 2, 4-dinitrophenylhydrazone analogs H1 and H2, showed significant antibacterial activity against E. coli, due to their (E)-chalcone pharmacophores identified with proton NMR and demonstrated by the docked view, which shows the involvement of these moieties in the interaction with the DNA gyrase. The DFT optimizations gave rise to non-planar and distorted structures around the hydrazone group with comparable geometrical parameters. The chemical descriptors predict comparable biological activities, while the BDE indicated best antioxidant activity for SBH compound.

An efficient method for the synthesis of a new series of & alpha;-aminophosphonates has been developed in a one-pot Kabachnik-Fields reaction of 4-methylaminophenol with various aldehydes and triethylphosphite under microwave irradiation and neat conditions using ZnO nanoparticles as a reusable and heterogeneous catalyst, with 82-93% yield at 250 Hz within 2-5 min. A single crystal of the studied compound 3e was selected for X-ray diffraction analysis, it crystallizes in the monoclinic crystal system with P 21/n space group. All the compounds were evaluated for their antimicrobial against a panel of Gram-negative pathogenic bacteria such as Escherichia coli, Klebsiella pneumoniae, Acinetobacter baumannii, Serratia marcescens, Morganella morganii, Pseudomonas aeruginosa and Gram-positive :Staphylococcus aureus and against fungi : Candida albicans, Candida krusei, Candida kefyr, Candida lusitaniae, and Candida tropicalis. Further in silico target hunting reveals the antibacterial activity of the designed compounds by inhibiting Dihydropteroate synthase and all the designed compounds have shown significant drug-like characteristics.