Biochar was modified with ternary metal oxides ZnO, Sm₂O₃, and MgO via the one-step pyrolysis method. The removal efficiency of 2b-ZnSm/Mg-biochar was 99.46% for 410-mg g⁻¹ RhB solution. Second-order and Langmuir models well described the adsorption kinetics of ZnSm/Mg-biochar.

To boost the adsorption-photocatalytic performances of biochar in wastewater treatment, biochar was modified with ternary metal oxides ZnO, Sm₂O₃, and MgO (ZnSm/Mg-biochar) via the one-step pyrolysis method. The optimal 2b-ZnSm/Mg-biochar with a Zn/Sm molar ratio of 1:1 exhibited the better removal activity of RhB in comparison with biochar, 2-Mg/biochar, and b-ZnSm/biochar. The removal efficiency and adsorption capacity of 2b-ZnSm/Mg-biochar was 99.46% and 979.22 mg g⁻¹ for RhB solution of 410 mg g⁻¹, respectively. The adsorption kinetics and isotherms of ZnSm/Mg-biochar composites were as described by second-order and Langmuir models, respectively. The abundant vacant sites at the junction interface of ZnO, Sm₂O₃, MgO, and biochar were favorable for the adsorption and photon capturing, achieving the efficient photo-conversion of RhB under the stimulated solar-light irradiation.

In vitro, antituberculosis, anti-inflammatory, antibacterial, and antifungal activities of transition metal (II) complexes having thiosemicarbazone ligands were carried out. Further, molecular docking, DFT, MESP, and ADMET studies were proposed to give new insights into the research and to support in vitro results.

Infectious diseases have held a prominent place in the history of humanity, shaping societies, influencing medical advances, and affecting the lives of individuals on a global scale and are caused by a variety of pathogens that lead to a wide range of illnesses. Among this diverse group of ailments, tuberculosis (TB), inflammatory conditions, and various bacterial and fungal diseases stand out as major challenges that have long plagued humanity. Thus, the aim of this research is delve a significant combatting agent against TB, inflammation, bacterial and fungal deformities. To explore the above facts and to examine the therapeutic potential, the previously synthesized thiosemicarbazones (1–2) and their Co (II), Ni (II), Cu (II), Zn (II) complexes (3–10) of benzaldehydes and 4-(4-ethylphenyl)-3-thiosemicarbazide were proposed for in vitro investigation by microplate Alamar Blue, bovine serum albumin, and serial dilution methods. The compound (10) demonstrates almost double effectiveness in controlling TB dysfunction (minimum inhibitory concentration [MIC] value 0.006 ± 0.001 μmol/mL), surpassing streptomycin, whereas (6) and (9) have comparable TB inhibition efficacy to streptomycin. The compound (10) also has the highest potency for inflammation (6.75 ± 0.09 μM), bacterial (0.0066 μmol/mL), and fungal (0.0066 μmol/mL) ailments among the tested compounds with comparable inhibition abilities to their respective standard drugs. Moreover, molecular docking (targeting the PDB ID 6H53 and 1CX2 proteins), density functional theory (DFT), molecular electrostatic potential (MESP), and absorption, distribution, metabolism, excretion, and toxicity (ADMET) evaluations were performed against the highly efficient ligand (2) and its complexes (7–10) to validate the in vitro results. In this endeavor, our aim is to actively participate in the continuous initiatives aimed at fighting infectious diseases and enhancing global health and overall well-being.

Preparation, characterization, and application of curcumin Schiff base complexes.

Condensation of curcumin with furfuryl amine led to the synthesis of H₂L Schiff base in a 1:1 Molar ratio. Subsequently, complexes of this Schiff base with several transition metal ions were prepared also in one-to-one molar ratio. Multiple characterization techniques were employed to identify the structure of all compounds. Infrared, UV, proton magnetic resonance spectroscopic tests, elemental analysis, mass spectrometry, thermal analysis, molar conductivity, and density function theory (DFT) calculations were utilized to gain a comprehensive understanding of their structures. Except for the nickel (II) complex, which exhibits non-electrolyte behavior, all complexes were found to exhibit electrolytic behavior based on molar conductivity studies. Additionally, thermogravimetric analysis was employed to learn more about the complexes' thermal breakdown and the Schiff base ligand's thermal behavior. From DFT studies, some parameters were obtained as bond angles and lengths, chemical hardness, softness, energy levels of highest occupied molecular orbital and lowest unoccupied molecular orbital, electrophilic index, dipole moment, electronegativity, and other variables. Against one or more bacterial species, it was discovered that the antibacterial activity of the metal complexes was superior to that of the free Schiff base. Furthermore, the complexes exhibited notable antioxidant activity according to the results obtained using DPPH scavenging. Overall, a detailed characterization of the synthesized compounds was performed, revealing their structural features, functional properties, and potential applications. Lastly, research on molecular docking was investigated toward all compounds against 3C1L antioxidant protein receptor.

No abstract is available for this article.

Some novel complexes incorporating 4,6-dimethyl-N-(octahydro-2H-benzimidazol-2-ylidene)pyrimidin-2-amine ligands were synthesized and their structures were elucidated by different Physicochemical and computational techniques. Moreover, all the new compounds were tested in vitro against microbial strains, free radicals, and cancer cell lines. Furthermore, DNA interaction with the inspected complexes was investigated.

New Cu (II), VO (II), Ag(I), and Pd (II)-[BIP = 4,6-dimethyl-N-(octahydro-2H-benzimidazol-2-ylidene)pyrimidin-2-amine] chelates have been synthesized by the reaction of BIP ligand resulting from the condensation of benzimidazole guanidine as well as acetylacetone with tested metal salts. The suggested structures of prepared compounds have been investigated spectroscopically through (FT-IR, NMR, Mass spectra, and UV–Vis spectra), CHN analyses, conductivity, pH stability as well asmagnetic moment measurements. TGA studies have been also studied to govern the thermal behavior, stability, and decomposition of the metal chelates. Structural study of the tested chelates exposed their chemical transformation of ligand by chelation with the studied metals. The studies predicted a hexa-coordinated geometry for the Cu and VO chelates, whereas tetra-coordinated for the Ag and Pd chelates. DFT/B3LYP theoretical method was applied to obtain optimized geometry, molecular electrostatic potential (MEP) surface, and HOMO-LUMO analysis for tested compounds. For estimation in the in vitro study, all the tested compounds have been screened for their biochemical features, including antioxidant, antimicrobial performances, and cytotoxicity. The antioxidant performance of prepared molecules has been studied by DPPH study and all the tested chelates displayed close antioxidant performance against the standard drugs. The cytotoxic analysis of tested compounds has been estimated against various cancer cell lines: (Hep-G2, HCT-116, and MCF-7) using MTT analysis as well as calculated the cell viability for the corresponding human cell. The DNA binding capability for the tested compounds has been evaluated through absorption spectroscopic, viscosity estimation, as well as gel electrophoresis. The outcomes displayed a good binding tendency through the binding constant from 1.01 × 10⁴ to 1.99 × 10⁴ M⁻¹ in the order BIPCu> BIPVO > BIPPd > BIPAg, respectively. Finally, docking simulation results indicated that the complexes were located in the intercalation site of DNA and confirmed experimental findings.

A simple and reliable new sensing Ln-MOF was successfully synthesized by solvothermal method, which showed excellent sensitivity and selectivity to riboflavin (RF).

Rational design of highly sensitive and rapid fluorescent probes is a major concern of analytical methods. Here, we synthesized two Ln-PFTA with different metal nodes (Dy, Sm) by simple hydrothermal self-assembly using 3-fluorobiphenyl-3′,4,5′-tricarboxylic acid (H₂PFTA) as ligand. As a ratio sensor for detecting riboflavin (RF), it has self-calibration effect, ultra-low detection limit (0.225 nM), excellent durability, and high selectivity. In order to add practicality, even in actual samples (fetal bovine serum, tablets, and milk), the recovery rate is as high as 92%–104%, which is considered to be an excellent luminescent sensor for detecting RF. According to the survey, there are few studies on the detection of RF by fluorescence spectroscopy. In addition, there is fluorescence resonance energy transfer (FRET) between the processes of Ln-PFTA detecting RF, and the peak intensity change of Ln-PFTA is attributed to its modulated luminescence characteristics. At the same time, it also shows the best FRET efficiency for detecting RF.

A series of 12 salicylidene-based homoleptic metal(II) complexes were synthesized, which show apoptotic-induced activity against MDA-MB-231 cells with copper(II) complex and interact with the active sites of FGFR and P13Kγ kinase receptors through π–π, hydrogen bonding and hydrophobic interaction.

A series of 12 salicylidene-based homoleptic nickel(II), copper(II) and zinc(II) complexes with the general formula [M(L^1–4)₂] (1–12) containing the tridentate ligands 2-(((2-(([1,1′-biphenyl]-3-ylmethylene)amino)phenyl)imino)methyl)phenol (HL¹), 2-(((2-(([1,1′-biphenyl]-3-ylmethylene)amino)phenyl)imino)methyl)-4-methoxyphenol (HL²), 2-(((2-(([1,1′-biphenyl]-3-ylmethylene)amino)phenyl)imino)methyl)-4-ethoxyphenol (HL³) and 2-(((2-(([1,1′-biphenyl]-3-ylmethylene)amino)phenyl)imino)methyl)-4-nitrophenol (HL⁴) have been synthesized and characterized by spectroscopic analysis. The tridentate nature of the ligands form an octahedral geometry around the central metal ion through the phenolic oxygen via deprotonation and two azomethine nitrogen atoms. Further, the charge transfer transitions taking place in the complexes have been explained using HOMO-LUMO analysis. The in vitro cytotoxicity activity screened by WST assay against human metastatic (MDA-MB-231), hepatoma (HepG2) and colorectal adenocarcinoma (CaCo2) cancerous, and normal mouse fibroblast (NIH₃T₃) cell lines showed higher activity for the complexes 2, 6 and 10 with respect to the standard drug 5-fluorouracil. The AO/EB, PI, Rh123 and DCFH-DA staining results indicated that the complexes induced anticancer activity through apoptosis. Furthermore, the complexes interact with FGFR and P13Kγ kinase receptors through the hydrophobic, hydrogen bonding, π–π, σ–π, van der Waals and electrostatic interaction.

New binary and ternary nickel (II) hyrdazone complexes were synthesized and characterized by analytical and spectral methods. The molecular structures of the complexes were investigated by density functional theory. Complexes showed anticancer action against Ehrlich Ascites Carcinoma, and the results are supported by molecular docking studies.

New binary and mixed-ligand nickel (II) chelates of a hyrdazone ligand (HYQX) carrying alloxan and quinoline moieties were synthesized. Spectroscopic and analytical techniques were effectively used for identifying the composition and structure of the prepared nickel (II) HYQX chelates. The neutral nature of Ni-HYQX complexes was demonstrated by molar conductivity studies, and magnetic moment values revealed octahedral geometry. The results demonstrated that HYQX behaves as a monoanionic di-/tridentate chelating agent in all complexes, except nitrato C2 and acetato C4 complexes, which are bi- and tri-nuclear complexes, respectively, with a unique mode of coordination. The thermal decomposition patterns of Ni-HYQX complexes were investigated in relation to structure, and thermodynamic parameters were successfully calculated. The molecular structural features of HYQX and its Ni (II) chelates were investigated based on density functional theory (DFT) level at B3LYP/6-311G(d,p) and LanL2dz level. Ni-HYQX complexes were found to have anticancer action against Ehrlich Ascites Carcinoma. A molecular docking investigation was conducted to determine in what way the title compounds connect to the CDK-5 inhibitor-crystal structure of the inhibitor EFP with CDK-2 (PDB ID: 3IG7) in order to verify their biological activity.

Schiff base derivative of 2-aminothiazole and 2,4-dihydroxybenzaldehyde in addition to its Co (II), Cu (II), Zn (II) and Th (IV) chelates were prepared. Structure characterization of the prepared compounds by applying all available analytical and spectroscopic tools. The acquired data showed the chelation of the ligand with metal through the nitrogen of the azo group and deprotonated ortho phenolic oxygen. Investigation of antimicrobial and anticancer activity for the ligand and in addition to docking studied through interaction with 3S7S and 2JW2.

For further pharmaceutical applications, a novel Schiff base derivative of aminothiazole and its Co (II), Cu (II), Zn (II), and Th (IV) chelates were designed and prepared. For this purpose, 2-aminothiazole and 2,4-dihydroxybenzaldehyde have been coupled before the complexation reaction with the metal salts. Elemental analysis, FT-IR, 1HNMR, UV–Vis spectra, transmission electron microscopy (TEM), X-ray powder diffraction (XRD), molar conductance, and magnetic moment measurements were used to determine the structural formula of the ligand and its produced chelates. The acquired data pointed out that the ligand was chelated with metal through the nitrogen of azo group and deprotonated ortho phenolic oxygen atoms. In Cu (II) complex the copper ion chelated with two ligand molecules, whereas in other complexes the metal binds with one molecule only of ligand. It was shown by XRD patterns and high-resolution TEM images that the complex particles had a uniform distribution across the chelates' surfaces and were nanometric in size. Extremely, antimicrobial and anticancer activity for the prepared ligand and complexes were investigated, which showed high activity, especially after complex formation. Docking studies have been performed to predict the compounds' efficacy as antitumor agents through their interaction with the co-crystal structure of proteins for breast cancer cells (PDB ID: 3S7S) and protein of liver cancer 2 (PDB ID: 2JW2). The experimental results of the anticancer activity showed promising results, especially for Cu (II) compound which exhibited the greatest antitumor efficacy (IC₅₀ = 12.81 μg/ml) contra HepG-2 carcinoma and Mcf-7 cells (IC₅₀ = 18.92 ± 0.91 μg/ml). Antimicrobial activity against the strains Klebsiella pneumoniae (K. pneumoniae), Escherichia coli (E. coli), Staphylococcus aureus (S. aureus), Bacillus subtilis (B. subtilis), C. albicans (C. albicans), and Aspergillus niger (A. niger) also gave very promising results when it is compared with the standard drugs.

Synthesis and crystal structure of solvent induced Zn(II) clusters have been reported. These compounds show catalytic activity in the cycloisomerization of 1,4-diphenylbut-3-yn-1-one.

Two Zn(II) clusters were synthesized by the reaction of Zn(OAc)₂·2H₂O and 1,2-bis(2-hydroxy-3-methoxybenzylidene)hydrazine as a N₂O₄-donor Schiff base ligand in 1:3 molar ratio. The reaction in methanol gave yellow-brown needle crystals, while block yellow crystals were achieved in a mixture of methanol:water (50:50 v/v). Investigation of the crystals by single crystal X-ray analysis showed that solvent has considerable effect on the structure and composition of the products. In methanol, two independent pentanuclear Zn(II) clusters with the same general formula of [Zn₅(L)₂(μ-OAc)₄(OAc)₂(CH₃OH)₂] but different coordination environments around Zn(II) cores, and bridging mode of the acetate ligands are present in the unit cell. In a mixture of methanol:water, a pentanuclear cluster and a 1D coordination polymer with pentanuclear repetitive unit are simultaneously present in the crystal structure. These compounds were further characterized by spectroscopic techniques, and they were used as catalysts for intramolecular cycloisomerization of 1,4-diphenylbut-3-yn-1-one. The results indicated that these Zn(II) clusters can efficiently produce 2,5-diphenylfuran through catalytic cycloisomerization reaction.