Inorganica Chimica Acta最新文献

{"title":"Amendment of the biocidal linkers in the metal-organic framework (MIL-68-NH2) through post-synthetic modification to increase biological activity","authors":"F.M. Aldosari ,&nbsp;Roba M.S. Attar ,&nbsp;Mohammed A. Imam ,&nbsp;Rami Pashameah ,&nbsp;Awatif R.Z. Almotairy ,&nbsp;Aisha Hossan ,&nbsp;Ameena M. Al-Bonayan ,&nbsp;Nashwa M. El-Metwaly","doi":"10.1016/j.ica.2025.122799","DOIUrl":"10.1016/j.ica.2025.122799","url":null,"abstract":"<div><div>Conventional antibiotics are ineffective against the growing number of multidrug-resistant bacteria that are posing a high risk to public health. Although traditional nanoparticles like metal and metal oxides have potent antibacterial properties, their excessive release of metal ions into human tissues as well as bacteria might have detrimental health effects. As a result, looking for alternative material becomes essential. Metal-organic frameworks (MOFs) are gaining interest, due to they combine two distinct areas—an organic part that exhibits intense and rapid bacterial activity and an inorganic part that contains broad-spectrum antibacterial agents. Additionally, MOFs' appropriate size enables them to either break through the bacterial membrane and degrade it or enter biofilm walls and start acting as an antibacterial agent. The ions for metal release, biocidal linkers, or even biocidal compounds enclosed in MOFs may be the source of MOFs' biological activity. MOFs are attractive prospects for biological and pharmaceutical applications because of these characteristics. Organic linkers of MOFs can be altered through solid-liquid reactions without compromising the characteristics of MOFs, the post-synthetic modification (PSM) technique is suited for bio active MOF synthesis because biocidal linkers are difficult to synthesis and can damaged before MOF formation. Here, 3-(2-hydroxyphenyl)-3-oxopropanal, methyl vinyl ketone, glyoxylic acid, and phthalaldehyde were used to synthesis and post-synthetically modify the metal organic framework based on indium ions (MIL-68-NH₂), yielding MIL-68-HP, MIL-68-VK, MIL-68-GA, and MIL-68-PA in 40, 80, 87, and 92 %, respectively. The comprehensive study, involving synthesis, characterization, and detailed biological activity testing of the modified MOFs was investigated. The findings suggest that the PSM MOFs exhibit greater biological activity than commercial antibiotics against several tested microbial species. The obtained results showed the importance of MOFs used as an alternative to conventional antibiotics, and the PSM approach to tailor their properties was a valid strategy.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"586 ","pages":"Article 122799"},"PeriodicalIF":2.7,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144205244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, structural characterization, and corrosion inhibition properties of rare earth 2-hydroxyphenylacetate coordination polymers","authors":"Naveena Y. Salpadoru Thuppahige ,&nbsp;Zhifang Guo ,&nbsp;Glen B. Deacon ,&nbsp;Peter C. Junk","doi":"10.1016/j.ica.2025.122796","DOIUrl":"10.1016/j.ica.2025.122796","url":null,"abstract":"<div><div>The salt metathesis reaction between sodium 2-hydroxyphenylacetate (Na(2hpa)) and a rare earth (RE) metal nitrate or chloride in an aqueous ethanol medium has yielded a series of rare earth one-dimensional (1-D) coordination polymers [La(2hpa)₃(H₂O)₂]_n (<strong>1</strong>), {[RE₂(2hpa)₆(H₂O)₄]⋅3.5H₂O}_n (RE = Ce (<strong>2</strong>), Nd (<strong>3</strong>)), and {[RE₂(2hpa)₆(H₂O)₂]·3H₂O}_n (RE = Gd (<strong>4</strong>), Dy (<strong>5</strong>), Y (<strong>6</strong>), Er (<strong>7),</strong> Yb (<strong>8)</strong>) which have three different crystal structures. All structures were determined by single-crystal X-ray diffraction (XRD), except Y (<strong>6</strong>) and Yb (<strong>8</strong>) compounds, which were isomorphous with Gd (<strong>4</strong>), Dy (<strong>5</strong>), and Er (<strong>7</strong>) complexes by their unit cell parameters and X-ray powder diffraction (XRPD) patterns. Only the La complex (<strong>1</strong>) has a mononuclear repeating unit while the others are based on binuclear units. The chelating bridging carboxylate coordination mode is common for all complexes. In addition, complexes <strong>1</strong>–<strong>3</strong> exhibit the chelating mode with the 10-coordination number whereas complexes <strong>4</strong>–<strong>8</strong> have <em>syn</em>-syn-bridging bidentate binding with the coordination number of 9. In the weight loss anti-corrosion experiments, the {[Gd₂(2hpa)₆(H₂O)₂]·3H₂O}_n (<strong>4</strong>) compound demonstrated the highest inhibition efficiency of 57 %. A significant difference between RE 2-hydroxyphenylacetate complexes and [Ce(salH)₃(H₂O)]_n was usually not observed indicating little impact of the -CH₂- unit between carboxylate and benzene ring. The reduced corrosion inhibition efficiencies of RE 2-hydroxyphenylacetate complexes compared with RE 4-hydroxyphenylacetates confirm the positive effect of the <em>p</em>-OH group on the benzene ring on anti-corrosion properties.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"587 ","pages":"Article 122796"},"PeriodicalIF":2.7,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144229875","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Two new Iron(III) bis(DMAP) Meso-arylporphyrin complexes: UV/Vis, IR, 1H NMR, EPR, and electrochemical characterization investigations, electrochemical detection of Pb2+","authors":"Siwar Salhi ,&nbsp;Fatma Besbes ,&nbsp;Taissir Fradi ,&nbsp;Mohamed Achraf Bouicha ,&nbsp;Rym Mlika ,&nbsp;Florian Molton ,&nbsp;Thierry Roisnel ,&nbsp;Frédérique Loiseau ,&nbsp;Ilona Turowska-Tyrk ,&nbsp;Valérie Marvaud ,&nbsp;Habib Nasri","doi":"10.1016/j.ica.2025.122794","DOIUrl":"10.1016/j.ica.2025.122794","url":null,"abstract":"<div><div>The synthesis and characterization of two new bis(4-dimethylaminopyridine) (DMAP) <em>meso</em>-arylporphyrin ion complexes are reported. It's about the [Fe^III(TpivPP)(DMAP)₂]⁺ (<strong>1</strong>) (TpivPP = α,α,α,α-tetrakis(<em>o</em>-pivalamidophenyl)porphyrinate) and [Fe^III(T3,5-OMePP)(DMAP)₂]⁺ (<strong>2</strong>) (T3,5-OMePP = 3,5-dimethoxyphenyl)porphyrinato) ion complexes. Both complexes <strong>1–2</strong> have been studied with ESI mass spectrometry and UV/Vis, IR, ¹H NMR and RPE spectroscopic techniques. The EPR spectra of these two bis(DMAP) ferric metalloporphyrins present normal rhombic spectra. The single crystal molecular structures of complexes <strong>1–2</strong> show that the porphyrin macrocycles of these ferric species present high <em>ruffling</em> deformation and that the planes of the two <em>trans</em> DMAP axial ligands adopt perpendicular orientation. These spectroscopic and structural results indicate that both two [Fe^III(Porph)(DMAP)₂]⁺ (Porph = TpivPP or T3,5-OMePP) exhibit the common <span><math><msup><mfenced><msub><mi>d</mi><mi>xy</mi></msub></mfenced><mn>2</mn></msup><msup><mfenced><msub><mi>d</mi><mi>xz</mi></msub><msub><mi>d</mi><mi>yz</mi></msub></mfenced><mn>3</mn></msup></math></span> electronic configuration.</div><div>In this study, two electrochemical sensors were developed using complexes <strong>1–2</strong>. Screen-printed carbon electrodes (SPCE) were functionalized with these complexes, resulting in Complex <strong>1</strong>/SPCE and Complex <strong>2</strong>/SPCE systems, employed for electrochemical detection of Pb²⁺ ion using differential pulse voltammetry (DPV). Electrochemical properties were investigated by means of EIS (Electrochemical impedance spectroscopy) and CV (Cyclic Voltammetry) studies.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"587 ","pages":"Article 122794"},"PeriodicalIF":2.7,"publicationDate":"2025-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223646","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical and experimental mechanistic insights of CO release by water soluble Re(I) photoCORMs","authors":"Vitor C. Weiss ,&nbsp;Giliandro Farias ,&nbsp;Suélen M. Amorim ,&nbsp;André L. Amorim ,&nbsp;Daniele C. Durigon ,&nbsp;Fernando R. Xavier ,&nbsp;Regina de F.P.M. Moreira ,&nbsp;Adailton J. Bortoluzzi ,&nbsp;Rosely A. Peralta","doi":"10.1016/j.ica.2025.122788","DOIUrl":"10.1016/j.ica.2025.122788","url":null,"abstract":"<div><div>The use of photoCORMs to release carbon monoxide in a specific biological target has been widely studied because their therapeutic properties. This work presents the synthesis and photochemical and mechanistic insight of the CO photorelease of three water-soluble Re(I) photoCORMs: [Re(aaz)(CO)₃]Cl (<strong>1</strong>), [Re(Me₂aaz)(CO)₃]Cl (<strong>2</strong>), and [Re(tacn)(CO)₃]Cl (<strong>3</strong>) (aaz = 6-amino-6-methylperhydro-1,4-diazepine; Me₂aaz = 6-amino-1,4,6-trimethyl-1,4-diazacycloheptane; and tacn = 1,4,7-triazacyclononane). All compounds presented photo-triggered carbon monoxide release when exposed to UV light (λ₂₅₄ = 254 ± 10 nm), affording bis and monocarbonyl intermediates identified via spectroscopic, electrochemical, and mass techniques. The quantum yields and rates of CO release were determined where its release mechanism probably involves a three-step mechanistic pathway. Despite recent studies, the mechanism of CO release associated with Re(I) photoCORMs and spin-orbit coupling has not been explored in-depth, and it could be a critical factor in developing new and more efficient photoCORMs.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"587 ","pages":"Article 122788"},"PeriodicalIF":2.7,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223681","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Designing smart tunable molecular logic systems: A unified approach on unimolecular platform of anthraimidazolidione","authors":"Monaj Karar ,&nbsp;Animesh Pal ,&nbsp;Nilanjan Dey","doi":"10.1016/j.ica.2025.122797","DOIUrl":"10.1016/j.ica.2025.122797","url":null,"abstract":"<div><div>An exclusive approach of building compliant molecular logic circuits on a unimolecular platform of anthraimidazoldione derivative is presented herein. We have used a charge-transfer-based chromogenic probe with imidazole and bispicolyl functionalities to do this, which allows for selective interaction with Hg²⁺ and Cu²⁺ ions in both organic and aqueous conditions. With clear hypochromic and bathochromic alterations in UV–visible absorption and fluorescence turn-on/off responses upon metal ion binding, the probe demonstrated dual-mode detection. Notably, the reusability of the probe was emphasized by the reversible nature of Cu²⁺ binding in the presence of CN⁻. To achieve the intended molecular integrated circuits, a number of MICs (Molecular Integrated Circuits) made up of adjustable individual binary trivial (NOR, OR, AND, etc.) and non-trivial (INHIBIT, TRANSFER, COMPLEMENT, etc.) logic gates were designed by analyzing those case-specific opto-chemical responses. Also, we have attempted to construct a solvent polarity tunable molecular logic system with a same set of chemical stimuli.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"587 ","pages":"Article 122797"},"PeriodicalIF":2.7,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel Zn(II), Ni(II), and Cd(II) complexes via in situ one-pot method: Probing biomolecular interactions with DNA and antibacterial potentials","authors":"Ansa Santu,&nbsp;E. Manoj","doi":"10.1016/j.ica.2025.122795","DOIUrl":"10.1016/j.ica.2025.122795","url":null,"abstract":"<div><div>Three new complexes of Zn (II), Ni (II) and Cd (II): [Zn(L)(NO₃)(H₂O)](NO₃) (<strong>1</strong>) [Ni(L)(NO₃)(H₂O)](NO₃) (<strong>2</strong>) and [Cd(L)(NO₃)₂] (<strong>3</strong>) [where L = <em>N</em>,<em>N</em>′-bis((pyridine-2-yl)phenylidene)-1,3-diaminopropan-2-ol] were synthesized and characterized using elemental analysis, FT-IR, UV–vis spectroscopy, SEM-EDX and mass spectrometry. The structures of the complexes were further confirmed by single-crystal X-ray diffraction (SCXRD), which reveal that complexes <strong>1</strong> and <strong>2</strong> are isostructural, with central metal ions adopting hexacoordinate distorted octahedral geometry, whereas complex <strong>3</strong> exhibits a distorted tetragonal antiprism geometry. Hirshfeld surface (HS) analysis was conducted to further investigate their molecular interactions. Additionally, DFT calculations were carried out to gain insights into the structure-activity relationships of the complexes. The oxidative assay using DPPH (α,α-diphenyl-β-picrylhydrazyl) was employed to evaluate the antioxidant properties of the complexes. The complexes exhibited reasonable antioxidant activity, with ascorbic acid (AA) used as the standard. Detailed interaction studies with calf thymus DNA were conducted using various spectroscopic techniques, including UV–vis absorption, emission, and viscosity measurements. The results demonstrated a strong binding tendency, with binding constants ranging 2.7 × 10⁵ M⁻¹ and 9.1 × 10⁵ M⁻¹ for complexes <strong>1</strong> and <strong>2</strong> respectively. Theoretical approaches further support the findings, indicating that the complexes exhibit a strong binding capability with the DNA. <em>In vitro</em> antibacterial activity of the complexes was evaluated against the Gram-positive bacteria <em>Staphylococcus aureus</em> (<em>S. aureus</em>) and the Gram-negative bacteria <em>Escherichia coli</em> (<em>E. coli</em>). The results reveal significant antibacterial efficacy of <strong>3</strong> against both bacterial strains, surpassing the activity of the standard streptomycin. Minimal inhibitory concentration (MIC) of the complexes against bacterial strains were also determined. The antibacterial properties of the complexes were further explored through molecular docking studies. Both the pharmacological and computational analyses suggest that the complexes possess promising medicinal potential.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"587 ","pages":"Article 122795"},"PeriodicalIF":2.7,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242376","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nickel(II) metallates induced intrinsic apoptotic pathway-mediated cell death in lung and breast cancer cells","authors":"A. Shanmugapriya ,&nbsp;P. Prabha ,&nbsp;M. Ranjani ,&nbsp;P. Kalaivani ,&nbsp;Hazel A. Sparkes ,&nbsp;S. Selvakumar ,&nbsp;R. Prabhakaran","doi":"10.1016/j.ica.2025.122792","DOIUrl":"10.1016/j.ica.2025.122792","url":null,"abstract":"<div><div>New nickel(II) complexes were obtained from the reaction between 3-formylchromone-4(<em>N</em>)-substituted thiosemicarbazones (<strong>HL</strong>^{<strong>1</strong>}<strong>-HL</strong>^{<strong>4</strong>}) and [NiCl₂(PPh₃)₂] in chloroform-ethanol medium. The complexes were characterised using IR, electronic, ¹H NMR ¹³C NMR, and ESI mass spectral data. The ligands (<strong>HL</strong>^{<strong>1</strong>}<strong>-HL</strong>^{<strong>4</strong>}) coordinated to nickel ion as dibasic tridentate ONS donor by forming a five member and six member chelate rings. The binding ability of the complexes (<strong>1–4</strong>) to calf-thymus DNA and BSA has been explored by absorption and emission titration methods and based on the observations, an electrostatic binding mode and static quenching mechanism have been proposed respectively. Complexes cleaved the supercoiled DNA (pBR322 DNA) without adding any external agents. The <em>in vitro</em> toxicological studies of nickel(II) complexes revealed that complexes <strong>2</strong> and <strong>3</strong> have potent anticancer activity on both <em>A549</em> and MDA MB 231 cell lines and are better in comparison with <em>cisplatin</em>. The effects of both the complexes <strong>2</strong> and <strong>3</strong> on apoptosis are related to ROS formation and loss of mitochondrial membrane potential. The over expression of <em>caspase 9</em> and <em>caspase 3</em>, the effector and executioner <em>caspases</em> were shown to initiate the intrinsic apoptotic pathway, despite the down regulation of the <em>mRNA</em> for the essential anti-apoptotic protein <em>BCL-2</em> in <em>A549</em> cells. Moreover, an effective concentration of complexes <strong>2</strong> and <strong>3</strong> has been shown to activate <em>caspase 3</em> and induce Poly(ADP-ribose) polymerase (<em>PARP)</em> cleavage in both the cell lines. Overall, the findings demonstrated that complexes <strong>2</strong> and <strong>3</strong> were effective in inducing intrinsic pathway-mediated apoptosis in cancer cell lines.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"586 ","pages":"Article 122792"},"PeriodicalIF":2.7,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144184570","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Palladium-catalyzed suzuki miyaura coupling reaction in aqueous ethanol","authors":"S. Nandhini ,&nbsp;B. Mugesh ,&nbsp;Ray Butcher ,&nbsp;G. Prabusankar ,&nbsp;S. Karuppuchamy ,&nbsp;R. Prabhakaran","doi":"10.1016/j.ica.2025.122786","DOIUrl":"10.1016/j.ica.2025.122786","url":null,"abstract":"<div><div>Four new mononuclear palladium(II) complexes bearing heterocyclic quinoline ligands 7-methyl-2-oxo-1,2-dihydroquinoline-3-carboxaldehyde-4(<em>N</em>)-thiosemicarbazone derivatives (<strong>7MOQL</strong>^{<strong>1–4</strong>}) are synthesized and their structures characterized using FT-IR, UV–Visible, ¹H, ¹³C NMR and Mass spectroscopy. X-ray crystallography demonstrated the ligands <strong>7MOQL</strong>^{<strong>1&amp;4</strong>} and the monomeric character of the complexes <strong>7MODQL</strong>^{<strong>1,3&amp;4</strong>}, while mass spectral data verified the monomeric nature of <strong>7MODQL</strong>^{<strong>2</strong>}. These synthesized complexes were tested for their catalytic activity toward the Suzuki-Miyaura cross coupling reaction between substituted 4-bromo-<em>N</em>,<em>N</em>-diphenylaniline with aryl boronic acids in ethanol-water (4:1) and proved active at 0.0001 mol% loading under optimal conditions to yield 65 % of the coupled products and which were confirmed through ¹H, ¹³C NMR, GC–MS and representative mass spectral results.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"586 ","pages":"Article 122786"},"PeriodicalIF":2.7,"publicationDate":"2025-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144205245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Microwave-assisted Encapsulation of Cyclodextrin Metal-organic Frameworks (γ-CDMOF-1) Carrier for the Delivery of Quercetin and Curcumin against Lung Cancer with Improved Release Kinetics and Molecular Interaction Analysis","authors":"Saurelle Kenfack Tiofack ,&nbsp;Patrice Kenfack Tsobnang ,&nbsp;Muhammad Alif Mohamad Latif ,&nbsp;Jean Ngoune ,&nbsp;Mohd Basyaruddin Abdul Rahman","doi":"10.1016/j.ica.2025.122787","DOIUrl":"10.1016/j.ica.2025.122787","url":null,"abstract":"<div><div>Polyphenol compounds like quercetin (QE) and curcumin (CCM) have demonstrated good potential in killing lung cancer cells, but their low physicochemical stability and poor aqueous solubility hinder their use. Herein, this study presents the synthesis and characterization of γ-Cyclodextrin Metal-Organic Framework (γ-CDMOF-1), a promising drug delivery system and an improving agent of the aqueous solubility of these bioactive molecules. Powder X-ray diffraction and Fourier-transform infrared spectroscopy confirmed the synthesis of γ-CDMOF-1 and the drug loading. High-resolution transmission electron microscopy and Field emission scanning electron microscopy showed the cubic shape of unloaded and loaded γ-CDMOF-1. Atomic force microscopy showed decreasing roughness, confirming the encapsulation of curcumin and quercetin inside the γ-CDMOF-1. Brunauer–Emmett–Teller (BET) results revealed that the surface area of γ-CDMOF-1, CCM@CDMOF-1, and QE@CDMOF-1 samples are 809, 541, and 359 m²/g, respectively. Encapsulation efficiency and loading capacity of CCM in γ-CDMOF-1 at 1000 μg/mL are (43.57 ± 1.71) %, (53.41 ± 1.9) mg/g, respectively, while those of QE are (65.35 ± 1.78) %, (91.36 ± 3.12) mg/g, respectively. Curcumin and quercetin are released from CCM@CDMOF-1 and QE@CDMOF-1 at least three times than curcumin and quercetin in the PBS and SLF media at pH 6.0 and 7.4. The solubility of CCM and QE loaded in γ-CDMOF-1 increases, nearly 2180-fold and 113-fold more than pure curcumin and quercetin, respectively. The molecular docking simulations showed that CCM@CDMOF-1 and QE@CDMOF-1 have the binding affinity of −9.2 kcal/mol and − 8.6 kcal/mol, respectively. Hydrogen bonds are mainly involved in the formation of both composite materials. The encapsulation of curcumin and quercetin into the γ-CDMOF-1 through a microwave-assisted method in the range of 100 to 1000 μg/mL improves the drug delivery and the water solubility of these bioactive molecules.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"586 ","pages":"Article 122787"},"PeriodicalIF":2.7,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144184571","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of the position of methoxy group of β-diketone ligand on structural conformation and supramolecular features of mononuclear cu(II) complex","authors":"Mahesha ,&nbsp;A.H. Udaya Kumar ,&nbsp;P.V. Vinisha ,&nbsp;N.K. Lokanath","doi":"10.1016/j.ica.2025.122775","DOIUrl":"10.1016/j.ica.2025.122775","url":null,"abstract":"<div><div>In this study, a new pentavalent mono-nuclear copper complex with chelating bidentate ethyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate ligand (<em>p</em>-OCH₃-L) has been synthesized via condensation reaction and the structure was confirmed by single crystal X-ray diffraction studies. The effect of the position of the methoxy group of β-diketone ligands on the coordination complex was explored by comparison of structural and supramolecular conformation of new complex-1 [Cu(<em>p</em>-OCH₃-L)₂.H₂O] with the complex-2 [Cu(<em>m</em>-OCH₃-L)₂. H₂O] was taken from CSD database. The interaction of hydrogen bonding contacts in complex 1 forms a three-dimensional supramolecular assembly with <em>zig</em>-<em>zag</em> and ladder-like architecture. While in complex 2, an infinite linear 2-D sheet molecular assembly is observed. The planar structure of a molecule plays a crucial role in enhancing stacking interactions, which can be quantitatively assessed through enrichment ratio analysis. Experimental data and theoretical calculations reveal that the steric and electronic factors introduced by the para- and meta-methoxy groups within the coordinating β-diketone moieties have minimal impact on the electronic properties. However, these factors significantly influence the structural conformation and supramolecular packing of the complexes.</div></div>","PeriodicalId":13599,"journal":{"name":"Inorganica Chimica Acta","volume":"586 ","pages":"Article 122775"},"PeriodicalIF":2.7,"publicationDate":"2025-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144138040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}