ChemistryOpen最新文献

{"title":"Ultrasound-Assisted Synthesis and Comprehensive Characterization of Nanosized VO(II), Fe(III), and Ru(III) Complexes: From Density Functional Theory/Nonlinear Optical Properties to Pharmaceutical Applications and Docking Insights.","authors":"R A El-Kasaby, Eida S Al-Farraj, Senem Akkoc, Amal H Alsehli, Maher Fathalla, Samir A Abdel-Latif, Mashael A Alghamdi, Ahmed M Abu-Dief","doi":"10.1002/open.70229","DOIUrl":"10.1002/open.70229","url":null,"abstract":"<p><p>This research details the preparation of ultrafine particulate matter through high-frequency sound wave-facilitated chemical assembly. The ultrasonic irradiation method enhances reaction kinetics, facilitates uniform nanostructure formation, and provides an eco-friendly approach to complex synthesis. Density functional theory calculations were employed to investigate the electronic structures, optimized geometries, and stability of the complexes. The theoretical findings provide insights into the molecular orbitals, charge distribution, and reactivity indices of the complexes. Furthermore, the pharmaceutical potential of the synthesized complexes was assessed through in vitro antimicrobial and anti-cancer assays, revealing enhanced bioactivity compared to the free ligand. The antioxidant activity of nanosized complexes was assessed using the DPPH radical scavenging assays, highlighting their potential as effective free-radical inhibitors. The results indicate the biological activity of the compounds following the sequence: CHBPIRu > CHBPIV > CHBPIFe > CHBPI ligand. Molecular docking simulations were performed to explore the binding interactions of the complexes with biological macromolecules, demonstrating strong affinity towards key enzymatic targets. The findings from this study highlight the synergistic effects of nanostructuring and ultrasound-assisted synthesis in enhancing the physicochemical and biological properties of transition metal complexes. The combination of experimental and theoretical approaches provides a comprehensive understanding of these novel hydrazone-based metal complexes.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 6","pages":"e70229"},"PeriodicalIF":3.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13240355/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147986602","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, X-Ray Analysis, Anticancer Activity, Computational, and in Silico Studies of New Thiophene Pyrazole Conjugates.","authors":"Abdullatif Bin Muhsinah, Nabila A Kheder, Ismail A Elhaty, Yahia N Mabkhot","doi":"10.1002/open.70226","DOIUrl":"10.1002/open.70226","url":null,"abstract":"<p><p>A convenient synthesis of two new thiophene-appended pyrazoles, 8a and 8b, from thiophene derivative 3 is reported. The structures of the synthesized compounds were confirmed by infrared, nuclear magnetic resonance, and mass spectroscopy analysis, while compound 8a was further confirmed by single-crystal X-ray diffraction and computational studies. The crystal structure of 8a revealed a nonplanar conformation stabilized by NH···O hydrogen bonding and a weak CH···O/N contacts. Hirshfeld surface analysis of 8a showed that H···H contacts dominate the packing, accounting for 52.8%. Density functional theory calculations showed a highest occupied molecular orbital-lowest unoccupied molecular orbital gap of 3.999 eV, indicating a moderate electronic stability with charge transfer ability. The in vitro antitumor activity of the synthesized compounds was evaluated against liver (HepG2), breast (MCF-7), and colorectal (HCT-116) cancer cell lines, using the sulforhodamine B (SRB) assay. Compound 3 showed the highest activity against MCF-7 (IC₅₀ = 2.2 ± 0.3 μg/mL), while the thiophene pyrazole hybrid 8b demonstrates greater activity than 8a against all tested cell lines. In silico evaluation indicated that 8b showed the most balanced safety and drug likeness profile.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 6","pages":"e70226"},"PeriodicalIF":3.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13181806/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147962370","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Bio-Derived Hard Carbon from Bassia scoparia as a Multifunctional Reinforcement for Chlorinated Polypropylene: Structural, Thermal, and Bioactive Performance","authors":"Gokhan Acik,&nbsp;Esra Kulaksiz Alayont,&nbsp;Burcu Acik,&nbsp;Gulcan Kuyucuklu Kazan,&nbsp;Derya Altintas,&nbsp;Hakan Kolancilar,&nbsp;Yuksel Bayrak","doi":"10.1002/open.70241","DOIUrl":"10.1002/open.70241","url":null,"abstract":"<p>The development of sustainable multifunctional polymer composites with enhanced thermal, mechanical, surface, and bioactive properties is important for advanced coating and packaging applications because conventional polypropylene (PP)-based materials generally lack intrinsic antioxidant and antibacterial functionality. In this study, nitric acid-treated hard carbon derived from <i>Bassia scoparia</i> biomass (N-BSHC) was utilized as a sustainable multifunctional reinforcement for chlorinated polypropylene (PP-Cl) composite films. Composite films containing 1.0, 1.5, and 2.5 wt% N-BSHC were fabricated by solution casting and characterized using Fourier transform infrared, scanning electron microscope-energy-dispersive X-ray (SEM-EDX), water contact angle (WCA), thermogravimetric analysis, differential scanning calorimetry, mechanical testing, and antioxidant and antibacterial assays. SEM-EDX analysis confirmed homogeneous filler distribution and the presence of oxygen- and nitrogen-containing surface functionalities, which improved matrix compatibility and surface wettability. The WCA decreased from 105° for neat PP-Cl to 94° for the composite containing 2.5 wt% filler. Thermal degradation temperatures increased from 338°C/421°C to 346°C/428°C, while the elastic modulus increased from 48.56 to 73.61 MPa at 1.5 wt% filler loading. Furthermore, the composites exhibited antioxidant activity and strong antibacterial performance against <i>Staphylococcus aureus</i> and <i>Escherichia coli</i>. These findings demonstrate that biomass-derived N-BSHC is an effective sustainable filler for advanced PP-Cl composites.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 6","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70241","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148136736","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Crystal Structure, Hirshfeld Surface, RDG, ELF, LOL, DFT, and Molecular Docking Studies of a Binuclear Copper(II) Carboxylate Complex.","authors":"Abiodun Atoyebi Ajibola, Mehran Feizi-Dehnayebi, Senem Akkoc, Lesław Sieroń, Waldemar Maniukiewicz","doi":"10.1002/open.70231","DOIUrl":"10.1002/open.70231","url":null,"abstract":"<p><p>This study describes the fabrication and examination of binuclear copper(II) phenylacetate (PAA) complex with metronidazole (mnz), formulated as [Cu₂(μ-PAA)₄(mnz)₂](mnz)₂(H₂O)₂ (1). The complex was synthesized at room temperature and the product was characterized via FTIR, UV-Vis, and PXRD. The single-crystal X-ray diffraction of complex 1 reveals that it crystallizes in the triclinic space group P-1. The SCXRD illustrated that complex 1 adopts a bidentate bridging mode with an almost ideal square-pyramidal geometry (τ₅ descriptor). Complex 1 is stabilized by extended hydrogen-bonding networks, as confirmed by Hirshfeld surface analysis and 2D fingerprint plots. Quantitative analysis demonstrated that H···H interactions dominate the crystal packing (49.6% in 1), indicating that van der Waals forces are the major contributors to solid-state stability. DFT calculations confirmed the structural stability and electronic features of the binuclear copper complex. FMO analysis revealed a narrow HOMO-LUMO energy gap (1.39 eV), indicating enhanced electronic responsiveness and chemical reactivity. RDG analysis indicated that molecular stability arises from a balance of coordination-driven attractive interactions, weak dispersive forces, and localized steric effects. Furthermore, docking study against the SARS-CoV-2 main protease showed favorable binding affinity (-7.97 kcal/mol), suggesting potential biological relevance of the complex as a metal-based bioactive scaffold.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 6","pages":"e70231"},"PeriodicalIF":3.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13239497/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147970978","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative Density Functional Theory Insights Into B₁₆C₁₆ and Si₁₆C₁₆ Nanocages for Sensing Oil-Derived Fault Gases in Energy and Industrial Systems.","authors":"Khalid Abdullah Alrashidi, Hafiz Ali Rizwan, Muhammad Usman Khan, Amir Sohail","doi":"10.1002/open.70245","DOIUrl":"10.1002/open.70245","url":null,"abstract":"<p><p>Oil-immersed electrical equipment, including power transformers and underground cables, generates fault-related decomposition gases such as C₂H₄, CO, and H₂S under abnormal operating conditions. Prompt and accurate detection of these toxic gases is critical for safe operations and system reliability. In this study, the adsorption and sensing behavior of these gases on boron carbide (B₁₆C₁₆) and silicon carbide (Si₁₆C₁₆) nanocages were investigated using density functional theory (DFT) at the B3LYP-D3/6-31G(d, p) level. Results show that gas adsorption is more effective on the BC nanocage than on SiC. The highest negative adsorption energies were recorded for C₂H₄ and CO on BC, reaching -80.274 and -84.580 kcal, for the C₂H₄_C4_BC and CO_C6_BC systems, respectively. H₂S adsorption on BC produced the lowest energy gaps of 1.867 and 1.914 eV in H₂S_C6_BC and H₂S_C4_BC, respectively, significantly enhancing electrical conductivity to 5.45 × 10¹² S/m and 5.40 × 10¹² S/m. BC-based systems consistently yielded positive sensing responses, while SiC-based systems showed mostly negative values. NCI and QTAIM analyses confirmed covalent and partially covalent interactions between the analytes and nanocages. These findings establish BC nanocages as superior candidates for detecting fault gases, offering theoretical guidance for next-generation sensors in power transformer diagnostics, renewable energy safety monitoring, and industrial hazard detection.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 6","pages":"e70245"},"PeriodicalIF":3.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13271869/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148263481","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Atom-in-Molecule Analysis, Density Function Theory Research, Spectroscopy, Charge Transfer, and (Static, Dynamic) Nonlinear Optical Effects of (Z)4,4^'-Bis[-3-N-Ethyl-2-N'-(Phenylimino) Thiazolidin-4-One] Methane.","authors":"Zohra Douaa Benyahlou, Fayssal Triki Baara, Salem Yahiaoui, Merzouk Saidj, Keltoum Dermeche, Mohammed Harir, Youcef Megrouss, Ahmed Djafri, Abdelkader Chouaih, Hamdi Bendif, Walid Elfalleh, Tarek H Taha, Anis Ahmad Chaudhary, Stefania Garzoli","doi":"10.1002/open.70205","DOIUrl":"10.1002/open.70205","url":null,"abstract":"<p><p>The purpose of this research is to report the outcomes of experimental and theoretical spectroscopic analyses of (Z)4,4^'-bis[-3-N-ethyl-2-N'-(phenylimino) thiazolidin-4-one] methane (2-EPTh). Fourier transform infrared (FT-IR), UV-vis, 1H, and 13C nuclear magnetic resonance techniques characterized the molecule's structure. UV-vis results indicated that the molecule can absorb light in the wavelength range of 200-375 nm. Density functional theory calculations have been performed using Becke-Yang-part function functional with the basis set 6-311G (d, p) to support the experimental results. Theoretical and empirical findings are approximately similar. In addition, the molecular electrostatic potential (ESP) of 2-EPTh was simulated to identify favorable sites for electrophilic and nucleophilic reactions. Moreover, the frontier orbital energy gap was thoroughly studied. Furthermore, atom-in-molecules theory examines covalent bonding and intermolecular interactions. The ESP and dipole moment were also determined using experimental X-ray diffraction data. Ultimately, the study determined that the title compound is a suitable candidate for nonlinear optical applications, as demonstrated by its electric dipole moment (μ), polarizability (α), and first hyperpolarizability (β). More specifically, its second hyperpolarizability response has shown promising results for the dimer of our molecule, in both static and dynamic dependent-frequency (λ = 532 nm) states, and in the gaseous environment as well as in the presence of solvent.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 6","pages":"e70205"},"PeriodicalIF":3.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13240089/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147986810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Co-Doped (Na⁺, Mg²⁺, Zn²⁺, Fe³⁺)-Carbonated Hydroxyapatites and Composites with M^IIFe₂O₄: Synthesis, Mechanic, Magnetic, and Antibacterial Properties for Medical Application.","authors":"Yeva Komashchenko, Iryna Grynyuk, Dmytro Prokhorenko, Serhii Nedilko, Alla Kuryliuk, Roman Ostapenko, Olha Vasyliuk, Oksana Livitska, Nataliia Strutynska","doi":"10.1002/open.70232","DOIUrl":"10.1002/open.70232","url":null,"abstract":"<p><p>Co-doped (Na⁺, Mg²⁺, Zn²⁺, Fe³⁺, CO₃ ^2-)-calcium phosphates and their composites with 10 or 25 wt% of (Mg/Zn)Fe₂O₄ were synthesized via a one-step method from aqueous solutions and heated to 600°C. X-ray powder diffraction (XRD) analysis confirmed the formation of single-phase modified hydroxyapatites and biphasic calcium phosphate composites with a ferrite phase. The composite based on modified biphasic calcium phosphate with 10 wt% of ZnFe₂O₄ exhibited a higher hardness (HV = 3.28 GPa) than the corresponding co-doped (Na⁺, Mg²⁺, Zn²⁺, Fe³⁺)-hydroxyapatite (HV = 2.49 GPa) and a composite of modified biphasic calcium phosphate with 25 wt% ZnFe₂O₄ (HV = 2.91 GPa). The magnetic properties, studied by the Faraday method, showed that the composite with 25 wt% MgFe₂O₄ possessed a significantly higher magnetic susceptibility (345.9) than its ZnFe₂O₄ counterpart (77.8). Furthermore, an increase in the β-Ca₃(PO₄)₂-based phase in the 25 wt% M^IIFe₂O₄ composites was found to enhance the material's activity toward partial dissolution, a key factor in bone engineering. The antibacterial evaluation against Staphylococcus aureus and Pseudomonas aeruginosa demonstrated the functional potential of co-doped (Na⁺, Mg²⁺, Zn²⁺, Fe³⁺, CO₃ ^2-)-hydroxyapatites and composites based on modified biphasic calcium phosphates with 25 wt% M^IIFe₂O₄. These results contribute to the development of safe materials with tailored magnetic, mechanical, and biomedical properties.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 6","pages":"e70232"},"PeriodicalIF":3.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13184540/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147970905","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Liquid Chromatography-Electrospray Ionization-Tandem Mass Spectrometry Profiling, Antioxidant, Antibacterial, and Antidiabetic Properties of Fagonia cretica L.: Insights From In Vitro and In Silico Approaches.","authors":"Neghmouche Nacer Salah, Elhafnaoui Lanez, Mohammed Larbi Benamor, Ouafa Zouari Ahmed, Yahia Bekkar, Moussa Senigra, Lazhar Bechki, Stefania Garzoli, Touhami Lanez","doi":"10.1002/open.202500592","DOIUrl":"10.1002/open.202500592","url":null,"abstract":"<p><p>This study provides an integrative evaluation of the aqueous extract of Fagonia cretica L., a species long employed in traditional medicine but insufficiently characterized through systematic experimental and computational approaches. The phytochemical profile, established by LC-ESI-MS/MS, revealed a predominance of phenolic acids (salicylic, ferulic, sinapic, gallic), flavonoids (quercetin, luteolin, apigenin, catechin, epicatechin), and the stilbene resveratrol. Quantitative assays confirmed a substantial phenolic load and flavonoid content. Biological investigations demonstrated that the extract exerted moderate yet consistent antioxidant capacity in DPPH, ABTS, CUPRAC, and ferric assays. Antibacterial activity was more selective, with pronounced inhibition against S. aureus and Micrococcus luteus, but negligible effect on E. coli. Inhibition of α-amylase was observed, indicating weak to modest metabolic benefits, though less potent than acarbose. In silico analyses reinforced these findings. ADMET predictions suggested favorable absorption and safety profiles for most constituents, with minimal risks of mutagenicity or carcinogenicity. Molecular docking identified quercetin, luteolin, and catechin as leading compounds, displaying strong binding affinities across antioxidant, antibacterial, and antidiabetic protein targets-at times surpassing reference ligands. Molecular dynamics simulations of representative complexes confirmed the stability of these interactions under physiological conditions.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 6","pages":"e202500592"},"PeriodicalIF":3.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13240333/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147986631","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"High-Durability Metal-Doped Cu/ZnO/Al₂O₃ Catalysts for Reforming of Model Biomethanol.","authors":"Katsutoshi Nomoto, Hiromu Akiyama, Yasushi Sekine, Hiroki Miura, Tetsuya Shishido","doi":"10.1002/open.202600010","DOIUrl":"10.1002/open.202600010","url":null,"abstract":"<p><p>A series of metal-doped Cu/ZnO/Al₂O₃ catalysts (M-CZA; M = Co, Ni, Ru, Rh, Pd, Pt) were synthesized and evaluated for the autothermal reforming (ATR) of model biomass-derived methanol (biomethanol) containing trace ethanol or 1-butanol impurities. The objective was to improve the efficient utilization of impure biomethanol for hydrogen production. The introduction of 1 mol% ethanol decreased the methanol conversion and hydrogen production rates over CZA, Co-CZA, Pd-CZA, and Pt-CZA catalysts during the initial reaction stage, with further decline over time. In contrast, Ni-CZA, Ru-CZA, and Rh-CZA maintained stable activity under identical conditions. Ethanol was converted mainly into C1-C3 byproducts such as methane, acetaldehyde, and methyl acetate on CZA, Co-CZA, Pd-CZA, and Pt-CZA, whereas Ni-CZA, Ru-CZA, and Rh-CZA predominantly formed methane and carbon monoxide with negligible formation of carbonaceous species. Temperature-programmed oxidation indicated the deposition of carbonaceous species on spent CZA, Co-CZA, Pd-CZA, and Pt-CZA, but not on Ni-, Ru-, or Rh-modified catalysts. These results suggest that Ni, Ru, and Rh enhance C-C bond cleavage in lower alcohols, thereby suppressing carbon deposition and improving catalyst durability. This study provides practical insights for designing efficient ATR catalysts for on-site hydrogen generation from biomethanol containing impurities.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 6","pages":"e202600010"},"PeriodicalIF":3.0,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13184550/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147970948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation of the Phytochemical Composition, Antioxidant Activity, and Enzyme Inhibitory Potential of Salvia heldreichiana Within the Framework of Molecular Docking and CAVER Tunnel Analysis","authors":"Erdi Can Aytar,&nbsp;Esin Çolak,&nbsp;Kaan Bedirhan Kahveci,&nbsp;Abidin Gümrükçüoğlu,&nbsp;Süleyman Doğu,&nbsp;Betül Aydın","doi":"10.1002/open.70240","DOIUrl":"10.1002/open.70240","url":null,"abstract":"<p>Medicinal plants are widely used in traditional medicine, and <i>Salvia</i> species hold an important place in Turkish folk medicine. This study comprehensively evaluated the phytochemical composition, antioxidant potential, enzyme inhibitory activity, molecular docking, and CAVER tunnel properties of <i>Salvia heldreichiana</i>. HPLC analysis identified 4-hydroxybenzoic acid, rosmarinic acid, p-coumaric acid, and chrysin as the major bioactive constituents. The extract exhibited high total phenolic content and notable DPPH radical scavenging activity, indicating strong antioxidant potential. GC–MS analysis showed that the volatile fraction was mainly composed of 1,8-cineole, α-pinene, and p-cymene. The methanolic extract also displayed measurable inhibitory activity against acetylcholinesterase and tyrosinase, suggesting potential relevance for neuroprotective and dermatological applications. Molecular docking results demonstrated that rosmarinic acid and chrysin showed strong binding affinities toward the selected protein targets, including 1ACJ, 2Y9X, and 3NVY. In addition, CAVER analysis revealed continuous and structurally feasible tunnels connecting active sites with the protein surface, supporting the plausibility of ligand migration. Overall, the findings suggest that <i>S. heldreichiana</i>, owing to its rich phenolic profile and bioactive properties, may represent a promising natural source for supportive applications against oxidative stress–related and enzyme-associated disorders.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 6","pages":""},"PeriodicalIF":3.1,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70240","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148136762","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}