Results in Chemistry最新文献

{"title":"Review of the selective oxidation of toluene into benzaldehyde","authors":"Milap G. Nayak ,&nbsp;Kamlesh R. Gurjar ,&nbsp;V.N. Lad","doi":"10.1016/j.rechem.2026.103167","DOIUrl":"10.1016/j.rechem.2026.103167","url":null,"abstract":"<div><div>The selective oxidation of toluene to benzaldehyde is a key challenge. It is due to inherent reactivity of the benzylic C<img>H bond in benzaldehyde, which undergo further oxidation to benzoic acid or complete mineralization under oxidative conditions. Therefore, the major scientific challenge is to control oxygen activation, reaction pathways, and catalyst surface chemistry that favours partial oxidation. Addressing this challenge requires the understanding of reaction strategies adopted and its mechanism, catalytic systems including structure, oxidation state, oxygen species, and reaction conditions. In the present manuscript, the selective oxidation of toluene to benzaldehyde using liquid, vapour, and gas phases is reviewed. The use of homogeneous catalysts such as Schiff bases, metal acetates, and Metal tetra-phenyl porphyrin for liquid phase oxidation of toluene has the advantage of high selectivity for aldehyde, and moderate temperature requirement. However, recovery and deactivation of the catalyst, as well as the use of protic solvents for the overoxidation of benzaldehyde, are drawbacks. The heterogeneous catalysts, such as metal oxide, mixed metal oxide, metal-organic framework, carbon-supported, zeolite-supported, Schiff base supported catalysts for liquid phase oxidation of toluene require higher operating temperature and solvent amount. However, recovery of the catalyst is an advantage. Vapour and gas phase reaction, except photocatalyst, is reported to a larger extent for the removal of benzaldehyde from effluent steam by complete oxidation of it into carbon dioxide. Nano metal oxides as a photocatalyst for the vapour phase oxidation of toluene give higher selectivity and require lower operating conditions. However, lower toluene conversion, costly synthesis of the catalyst, and the use of toxic organic solvents are drawbacks. The use of novel techniques involving microwave or ultrasound in liquid phase toluene oxidation incorporated with heterogeneous metal oxides improves the yield and selectivity of benzaldehyde at the same time, reducing waste generation and energy requirement.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103167"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387768","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development and validation of a high-performance thin-layer chromatography (HPTLC) method for the quantification of Caffeic acid and Vasicinone in Methanolic root extracts of selected Sida species","authors":"Ankitha Saji ,&nbsp;Sulaiman C.T. ,&nbsp;Anandan E.M. ,&nbsp;Indira Balachandran ,&nbsp;Varier P.M.","doi":"10.1016/j.rechem.2026.103191","DOIUrl":"10.1016/j.rechem.2026.103191","url":null,"abstract":"<div><div>Bala (Sida spp.), a key herb in Ayurvedic system of medicine, is traditionally used for its anti-inflammatory and analgesic properties, particularly in the management of arthritis and related musculoskeletal disorders. High-Performance Thin-Layer Chromatography (HPTLC) is an effective analytical technique for the quantitative evaluation of bioactive compounds. The present study focuses on the validation of an HPTLC method for the quantification of Caffeic acid and Vasicinone in the methanolic extracts of the roots of <em>Sida cordifolia</em>, <em>Sida rhombifolia</em> subsp. <em>alnifolia, Sida acuta</em> and <em>Sida rhombifolia</em>. Optimized mobile phases toluene: ethyl acetate: methanol: formic acid (6:4:1:0.3, <em>v</em>/v/<em>v</em>/v) for Caffeic acid, and toluene: ethyl acetate: methanol (7:3:0.5, v/v/v) for Vasicinone provided good separation of the target compounds. The method was validated in accordance with ICH 2023 guidelines. The developed method exhibited excellent linearity, with correlation coefficients of 0.9996 for Caffeic acid (50–300 ng/band) and 0.997 for Vasicinone (100–500 ng/band). LOD for caffeic acid and vasicinone were found to be 15.27 and 33.2 ng/band respectively, while LOQ was noted as 46.28 and 100.7 ng/band. Recovery studies confirmed high accuracy, with percentage recoveries ranging from 98.6% to 99.9% for Caffeic acid and 99.4% to 99.8% for Vasicinone.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103191"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387766","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of new quinazoline-linked fused imidazole-oxazole conjugates; evaluation of anticancer activity, molecular docking, DFT and ADMET studies","authors":"Devula Venkata. Nagarajesh ,&nbsp;Dasari. Gouthami ,&nbsp;Kandala. Satyanarayana ,&nbsp;Marupati. Siddhartha ,&nbsp;Aitipamula. Dayanand ,&nbsp;Dharanipathi. Venkateshwar Rao ,&nbsp;Amrutha. Vasantha ,&nbsp;Palabindela. Rambabu ,&nbsp;Bandari. Srinivas","doi":"10.1016/j.rechem.2026.103117","DOIUrl":"10.1016/j.rechem.2026.103117","url":null,"abstract":"<div><div>A novel series of quinazoline-linked fused imidazole-oxazole conjugates (<strong>9a-n</strong>) were synthesized and evaluated for their anticancer activity against two breast cancer cell lines such as MDA-MB231 and MCF-7 using the MTT assay. The erlotinib used as a standard reference drug. The anticancer activity outcomes shown that compound <strong>9</strong> <strong>l</strong> with IC₅₀ values of 18.20 ± 1.20 μM (MCF-7) and 21.13 ± 1.13 μM (MDA-MB231). Also, compounds <strong>9i</strong>, <strong>9j</strong>, and <strong>9 k</strong>, displayed slightly lower activity, with IC₅₀ values ranging from 23.10 ± 1.32 μM to 34.02 ± 0.06 μM. Additionally, inhibition assays targeting the tyrosine kinase EGFR showed that compounds <strong>9i</strong>, <strong>9j</strong>, and <strong>9 l</strong> exhibited the greatest EGFR tyrosine kinase inhibitory potency, with IC₅₀ values of 2.80 μM, 2.93 μM, and 2.20 μM, respectively. Biologically potent compounds showed stronger binding than erlotinib, with docking scores of −8.73 to −8.99 kcal/mol compared to −8.11 kcal/mol. Compound <strong>9i</strong>, forming dual hinge hydrogen bonds, was more active than erlotinib, while <strong>9 l</strong> achieved the best docking score due to strong hydrophobic interactions. DFT results confirmed higher dipole moments and favourable electronic features, supporting their anticancer potential. SWISS, ADME, and pkCSM were used to evaluate the pharmacokinetics of the potent compounds <strong>9i</strong>, <strong>9j</strong>, <strong>9 k</strong> and <strong>9 l</strong>. The four compounds (<strong>9i</strong>, <strong>9j</strong>, <strong>9 k</strong> and <strong>9 l</strong>) closely fitted all four requirements, except Ghose rule.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103117"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Label-free Raman spectrometric detection and differentiation between Bacteria Staphylococcus Aureus and Neisseria Gonorrhoeae","authors":"K.M. Consolata ,&nbsp;B. Zephania ,&nbsp;N. Muuo","doi":"10.1016/j.rechem.2026.103193","DOIUrl":"10.1016/j.rechem.2026.103193","url":null,"abstract":"<div><div><em>Staphylococcus aureus</em> and <em>Neisseria gonorrhoeae</em> are two important human pathogens that are associated with multi-drug resistance. Developing a method for rapid detection and differentiation between the antibiotic resistant and responsive bacterial strains is paramount. This will enable subscription of the correct drug thus curbing antibiotic resistance. In this work, Raman spectroscopy was explored, first, in detecting and differentiating between <em>Staphylococcus aureus</em> and <em>Neisseria gonorrhoeae</em> bacteria strains. Secondly, it was used in distinguishing between drug-resistant (antibiotic resistant) and drug-responsive <em>Staphylococcus aureus</em> bacterial strains. Raman sample substrates were prepared by smearing conductive silver paste onto a microscope glass slide. Samples were applied onto the smear and excited with a 785 nm laser and the Stokes Raman signals recorded and analyzed. Distinct biomarker Raman bands for the two bacterial species (<em>Staphylococcus aureus</em> and <em>Neisseria gonorrhoeae</em>) were identified by analyzing band intensities using Principal Component Analysis (PCA) and Analysis of Variance (ANOVA). The bands exhibiting significant intensity variation were those centered around wavenumbers 800 cm⁻¹, 846 cm⁻¹ and 1028 cm⁻¹ for <em>Staphylococcus aureus</em>; 635 cm⁻¹, 710 cm⁻¹, 941 cm⁻¹,1232 cm⁻¹ and 1307 cm⁻¹ for <em>Neisseria gonorrhoeae</em>. These bands could act as biomarker Raman bands for detecting the two bacteria species. Besides the bands identified for drug-responsive <em>Staphylococcus aureus,</em> characteristic bands for the drug-resistant variant were observed around wavenumbers 720 cm⁻¹, 1320 cm⁻¹ and 1440 cm⁻¹. The tentative vibrational assignments of these bands were: C<img>N stretch (800 cm⁻¹), ring breathing (846 cm⁻¹), C<img>C ring breathing (1028 cm⁻¹), aromatic ring skeletal (635 cm⁻¹), CH₂ rocking (710, 720 cm⁻¹), C<img>N ring (941, 950 cm⁻¹), and NH₂ ring (1232, 1307, 1320 cm⁻¹). The results reported here demonstrate a potential utility of Raman spectroscopic method in rapid (&lt;1 min), label-free and low-cost detection and differentiation between drug-responsive and drug-resistant bacterial strains.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103193"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive investigation on two-photon absorption enhancement via excited-state charge transfer in terminal modified chalcone derivatives","authors":"Linpo Yang ,&nbsp;Jia Wei ,&nbsp;Xueru Zhang ,&nbsp;Yuxiao Wang ,&nbsp;Minggen Zhao ,&nbsp;Yinglin Song","doi":"10.1016/j.rechem.2026.103204","DOIUrl":"10.1016/j.rechem.2026.103204","url":null,"abstract":"<div><div>Three chalcone derivatives with different terminal modifications (furan, biphenyl, pyrenyl) were designed and synthesized. The nonlinear optical (NLO) properties of chalcone derivatives were comprehensively analyzed by <em>Z</em>-scan, transient absorption spectroscopy and density functional theory (DFT). Owing to the cross-conjugated structure of acryl ketone, which divide the π-electron delocalization pathway into several relatively independent conjugated segments, and the intramolecular charge transfer (ICT) process can be precisely regulated. The combination of experimental data and theoretical simulation reveals the influence of the intramolecular charge transfer processes on the NLO properties. The charge transfer in excited states of the chalcone derivatives across the cross-conjugated structure enhances the absorption cross section of the two-photon induced excited state. The two-photon induced excited state absorption (TP-ESA) cross sections of the three chalcone derivatives reach ∼10⁻²⁰ m², making them strong candidates for nonlinear photonic devices and optical limiting applications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103204"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387709","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigations on the magnetic, exchange coupling effect, and electromagnetic absorption properties of (Ba0.5Sr0.5Fe12O19)/(Co0.6Ni0.4Fe2O4) nanocomposites in the X-band region","authors":"M. Hariharan ,&nbsp;Amit Malakar ,&nbsp;Suryasarathi Bose ,&nbsp;R. Ezhil Vizhi","doi":"10.1016/j.rechem.2026.103174","DOIUrl":"10.1016/j.rechem.2026.103174","url":null,"abstract":"<div><div>Electromagnetic interference (EMI) is an unwanted electromagnetic signal that disrupts the standard functioning of electronic equipment and also affects human health. These disturbances originate from multiple sources, including electronic devices, power lines, and lightning. This work investigates the microwave absorption performances of magnetic nanocomposites. Exchange coupling interaction is utilized to improve the microwave absorption properties. In this study, hard/soft nanocomposites were prepared using the sol-gel auto combustion method. Exchange-coupled nanocomposites are made by combining the hard phase <span><math><mrow><mo>(</mo><msub><mi>Ba</mi><mn>0.5</mn></msub><msub><mi>Sr</mi><mn>0.5</mn></msub><msub><mi>Fe</mi><mn>12</mn></msub><msub><mi>O</mi><mn>19</mn></msub></mrow></math></span>) with the soft phase <span><math><mrow><mo>(</mo><msub><mi>Co</mi><mn>0.6</mn></msub><msub><mi>Ni</mi><mn>0.4</mn></msub><msub><mi>Fe</mi><mn>2</mn></msub><msub><mi>O</mi><mn>4</mn></msub></mrow></math></span>) in different weight ratios (x = 0, 1, 0.1, 0.2, 0.3 &amp; 0.4). The synthesized composites were characterized and analysed using various characterization techniques. The thermal stability and phase formation temperature were evaluated using TGA analysis over a temperature range from 0 °C to 1200 °C. XRD confirms the structural formation of the nanocomposites, along with the coexistence of the BSFO and CNFO phases. FTIR spectroscopy was used to analyze the bending and stretching vibrations of the sample. FE-SEM studies revealed the morphology and EDAX elemental mapping of the samples. VSM was used to investigate the magnetic behaviour of the synthesized nanocomposites. At x = 0.1 and 0.2, the composite achieves a high magnetic saturation of 60.6 and 66.1 emu/g compared to the pure phase. The SFD curve exhibits a single peak for all samples, indicating a robust exchange-coupled effect between the two magnetic phases. The vector network analyzer was used to determine the microwave absorption performance in the X-band range of frequency. The <span><math><mrow><msub><mi>RL</mi><mi>min</mi></msub><mspace></mspace></mrow></math></span>of composites x = 0.3 attain −21.5 dB with an optimal thickness of 2.5 mm at 10.2 GHz.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103174"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388140","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Clay surface modification with cationic surfactant and their thermal, morphological and crystal structure analysis","authors":"Chandra Mohan ,&nbsp;Priyanka Kumari ,&nbsp;Rajender S. Varma ,&nbsp;Neeraj Kumari","doi":"10.1016/j.rechem.2026.103183","DOIUrl":"10.1016/j.rechem.2026.103183","url":null,"abstract":"<div><div>The current work used ion exchange techniques to investigate the interactions of the cationic surfactant cetylpyridinium chloride (CPC) with naturally occurring clays like vermiculite (Vt), bentonite (Bent), and montmorillonite (Mmt). Characterization techniques such as X-ray diffraction (XRD), Fourier transform infra-red (FT-IR) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and zeta sizer are used to confirm that the surfactant either intercalates in the interlayer region of clay minerals or interacts onto the surface due to electrostatic interaction during interaction. The end products of CPC interaction are referred to as organo clays. The intercalation of surfactant in the interlayer of clay minerals by substituting their interlayer ions was further supported by the XRD pattern in the cases of Montmorillonite and Bentonite, which showed an increase in basal spacing. The existence of two additional vibrational bands, asymmetric and symmetric stretching of the CPC's methylene group, indicated surface interaction between the surfactant and clay minerals in the FT-IR spectra. Following alteration, there was no discernible change in the morphology of the clay minerals. According to TEM pictures, the particle size of the organo clays was between 4 and 50 nm. The surface interaction of CPC with clay minerals was further validated by the notable shift in surface charge data obtained from the zeta sizer.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103183"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Valorization of eggshell waste into CaO adsorbents for efficient crystal violet dye removal: kinetics, isotherms, thermodynamic and activation energy studies","authors":"Thapelo Manyepedza ,&nbsp;Tebo Lephalale,&nbsp;Moses T. Kabomo","doi":"10.1016/j.rechem.2026.103209","DOIUrl":"10.1016/j.rechem.2026.103209","url":null,"abstract":"<div><div>Water pollution from persistent cationic dyes, such as Crystal Violet (CV), poses serious environmental challenges, highlighting the need for sustainable and cost-effective treatment methods. This study aimed to develop an eco-friendly adsorbent from waste eggshells by synthesizing high-purity calcium oxide (CaO) and evaluating its performance for CV removal. The material was characterized using XRF, XRD, and FTIR, confirming CaO as the dominant phase with surface hydration to Ca(OH)₂. Adsorption experiments were optimized using Response Surface Methodology (RSM) with a Central Composite Design, revealing that the initial dye concentration was the most influential factor. Under optimal conditions (pH 3, 6.1 g CaO, 90 min, 60 ppm CV), eggshell-derived CaO achieved 97.9% CV removal at. Adsorption followed the Dubinin–Radushkevich isotherm (R² = 0.9839) and the pseudo-second-order kinetic model (R² = 0.999), indicating physisorption-driven adsorption. Thermodynamic analysis showed the process to be spontaneous, exothermic (ΔH = −2.27 kJ/mol), and energetically favourable. Importantly, the activation energy (Ea = 14.85 kJ/mol) was determined, providing critical insight into the energy barrier and temperature dependence of adsorption, a parameter rarely reported in literature. This study reinforces and ascertains the potential of eggshell-derived CaO as a low-cost, sustainable adsorbent and fills a key knowledge gap in mechanistic understanding and industrial applicability.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103209"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficient removal of a textile dye from water using activated carbon derived from almond Shell waste","authors":"Ghazal Yousefian ,&nbsp;Kamyar Yaghmaeian ,&nbsp;Arezoo Zarei ,&nbsp;Alireza Yousefian ,&nbsp;Mohammad Rezvani Ghalhari","doi":"10.1016/j.rechem.2026.103132","DOIUrl":"10.1016/j.rechem.2026.103132","url":null,"abstract":"<div><div>Discharging organic dyes into aquatic environments has numerous adverse effects on human health and ecosystems due to their toxic properties. In the present study, almond shell-activated carbon (ASAC), derived from agricultural waste and produced in large quantities in Iran, was employed as a sustainable and inexpensive adsorbent to adsorb reactive red 120 (RR120). This work can, in addition to reducing agricultural waste, remove pollutants from water and contribute to the achievement of the Sustainable Development Goals. The prepared ASAC was characterized using FESEM, BET, EDX, and FTIR. Results showed that the maximum adsorption capacity of RR120 on ASAC was 147.43 mg g⁻¹. The adsorption mechanism is primarily monolayer adsorption, as the isotherm model fits the Langmuir model well (R² = 0.988). Additionally, the kinetic data fit a pseudo-second-order model (R² = 0.999), indicating that chemical interactions control the rate of RR120 adsorption via ASAC. The maximum practical adsorption of RR120 via ASAC was 99.34% under optimum conditions: initial RR120 concentration of 10 mg L⁻¹, pH of 4.25, adsorbent dosages of 0.3 g L⁻¹, and contact time of 61 min. According to the thermodynamic parameter values (ΔG°, ΔH°, and ΔS°), the process of adsorption of RR120 on the ASAC dye was exothermic and spontaneous. Based on the results of this study, ASAC can be used as an acceptable adsorbent for removing organic dyes from aqueous solutions in practical applications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103132"},"PeriodicalIF":4.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186171","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The anti-Alzheimer potential of new spirooxindole derivatives containing 1,4-dihydropyridines as a targeted cholinesterase inhibitor","authors":"Hormoz Pourtaher ,&nbsp;Mohammad Reza Mohammadizadeh ,&nbsp;Arian Aliabadi ,&nbsp;Aida Iraji","doi":"10.1016/j.rechem.2026.103067","DOIUrl":"10.1016/j.rechem.2026.103067","url":null,"abstract":"<div><div>In this study, a series of new spirooxindole derivatives containing 1,4-dihydropyridines compounds were designed, synthesized and their cholinesterase inhibitory activities were evaluated. A novel, environmentally friendly, and high-yield method for the synthesis of spiro[indoline-3,4-pyridine]-3‑carbonitrile derivatives was developed. This method is based on multicomponent, cascade reactions between different isatins, malononitrile, and 1,1-enediamines (EDAMs), leading to the production of the target compounds in favorable to excellent yields. <em>In vitro</em> acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitory activities were investigated, and the most potent inhibitor of BChE was compound <strong>4i</strong>, which contained a 5-Cl group at R₁ and a 4-CH₃ group at R₂, with an IC₅₀ value of 5.32 ± 0.48 μM. Kinetic experiments revealed <strong>4i</strong> to be a mixed-type inhibitor with a <em>K</em>_<em>i</em> of 4.2 μM. Molecular docking and molecular dynamics simulations also confirmed the effectiveness of <strong>4i</strong> by interacting with key residues of the catalytic triad in the catalytic active site (CAS) and the peripheral anionic site (PAS) pockets of the enzyme, yielding low RMSD and RMSF values. <em>In silico</em> ADME-Tox predictions also confirmed the drug-likeness and safety profile of <strong>4i</strong>. The cell-based assay in SH-SY5Y cells did not show toxicity at concentrations up to 100 μM, with moderate neuroprotective activity at 25 μM. In general, the combined biological screening, computational modeling, and cell-based studies identify compound <strong>4i</strong> as an effective lead compound for the development of selective BChE inhibitors.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"22 ","pages":"Article 103067"},"PeriodicalIF":4.2,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146186521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}