Molecular Catalysis最新文献

{"title":"Precise elucidation of the structure-activity relationship between anatase TiO2 facets and surface active sites of V2O5-WO3/TiO2 catalysts for the NH3-selective catalytic reduction of NO","authors":"Jianyou Liang ,&nbsp;Ling Yang ,&nbsp;Bolian Xu ,&nbsp;Haiqin Wan ,&nbsp;Yubing Liu ,&nbsp;Lei Yu ,&nbsp;Yining Fan","doi":"10.1016/j.mcat.2026.115746","DOIUrl":"10.1016/j.mcat.2026.115746","url":null,"abstract":"<div><div>A series of V₂O₅-WO₃/TiO₂ catalysts were synthesized using anatase TiO₂ supports predominantly exposing the {001}, {101} and {111} facets. Their performance in the selective catalytic reduction (SCR) of NO_x was evaluated, revealing that WO₃ acts as an effective promoter, enhancing the catalytic activity across all catalysts. However, the promotional mechanism was found to be strongly dependent on the exposed facet of the TiO₂ supports. The SCR activity followed the order: V₂O₅-WO₃/TiO₂-NS{001} &gt; V₂O₅-WO₃/TiO₂-NP{101} &gt; V₂O₅-WO₃/TiO₂-NL{111}. Characterization of surface acidity and redox properties indicated that the introduction of WO₃ increased the amount of weak B acid sites, thereby contributing to the enhanced SCR performance. Combining experimental and theoretical analyses revealed that the exposed facet of the TiO₂ support modulates the acidic strength of surface W⁶⁺ ions. Specifically, W⁶⁺ ions dispersed within the octahedral vacancies of the TiO₂-NS{001} surface exhibited the lowest Bader positive charge, corresponding to the weakest surface acidity. This accounts for the superior SCR performance of the V₂O₅-WO₃/TiO₂-NS{001} catalyst. This study elucidates the intrinsic relationship between the preferentially exposed facets of anatase TiO₂ supports and the surface acidity of W⁶⁺ ions in V₂O₅-WO₃/TiO₂ catalysts, providing a critical theoretical foundation and practical guidance for the rational design and optimization of high-efficiency SCR catalysts for NO_x abatement.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"592 ","pages":"Article 115746"},"PeriodicalIF":4.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chiral thiol-anchored L-proline self-assembled monolayers on Pd-decorated Fe3O4 nanocomposites for one-pot oxidation–aldol reactions and sequential reduction","authors":"Sanjiv O. Tomer ,&nbsp;Jagrut Barot ,&nbsp;Sudhirkumar S. Katariya ,&nbsp;Rudresh J. Shah ,&nbsp;Sanjay N. Bariya ,&nbsp;Saurabh S. Soni ,&nbsp;Hemant P. Soni","doi":"10.1016/j.mcat.2026.115738","DOIUrl":"10.1016/j.mcat.2026.115738","url":null,"abstract":"<div><div>Self-assembled chiral interfaces on heterogeneous catalysts provide a powerful strategy for integrating redox and enantioselective transformations within a single catalytic platform. Herein, we report the rational design of a multifunctional SAM-functionalized Pd-decorated Fe₃O₄ nanocatalyst (Fe₃O₄@Pd@SAM), in which superparamagnetic Fe₃O₄ nanospheres enable facile recovery, surface-accessible Pd domains mediate redox processes, and a densely packed thiol-anchored <span>l</span>-proline self-assembled monolayer imparts chiral induction. Comprehensive structural and surface characterization by PXRD, HRTEM, AFM, FTIR, SERS, and XPS depth profiling demonstrates the formation of a Pd-enriched interfacial architecture with a highly ordered chiral SAM confined to the outermost surface. Electrochemical studies reveal efficient interfacial charge transfer and enhanced redox accessibility relative to Pd@SAM and free ligand systems, highlighting the cooperative role of the Pd/SAM interface. The nanocatalyst efficiently promotes a one-pot aerobic oxidation–asymmetric aldol reaction of benzyl alcohols and ketones under mild, green conditions, delivering β‑hydroxy ketones with excellent yields and enantioselectivities (up to 100% ee in selected cases). Importantly, the robustness of the chiral interface enables extension of the process to a sequential reduction step performed in the same reaction vessel, affording optically active α-alkylated benzyl alcohols. The catalyst exhibits high recyclability, maintains stereochemical fidelity over multiple cycles, and demonstrates applicability at the pilot scale. This study highlights SAM-functionalized Pd-decorated Fe₃O₄ nanocomposites as versatile platforms for integrating heterogeneous redox catalysis with asymmetric organocatalysis in sustainable catalytic systems.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"592 ","pages":"Article 115738"},"PeriodicalIF":4.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074341","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrocatalytic oxygen reduction reaction on single-cluster catalyst in 2D metal-organic frameworks: A density functional theory study","authors":"Li-xin Han ,&nbsp;Hong-yue Liu ,&nbsp;De-bo Lin ,&nbsp;Wen-xian Chen ,&nbsp;Gui-lin Zhuang","doi":"10.1016/j.mcat.2026.115751","DOIUrl":"10.1016/j.mcat.2026.115751","url":null,"abstract":"<div><div>Using density functional theory (DFT) calculations, this study theoretically designs a new series of two-dimensional (2D) metal-organic framework-based catalysts (TM<em>_n</em>@PGI-MOF) (Ru_1-3, Rh_1-3, Pd_1-3, Ag_1-3, Os_1-3, Ir_1-3, Pt_1-3, Au_1-3) incorporating single-cluster catalysts (SCCs) of precious metals into specific phenyl-isocyanide nodes. DFT calculations reveal that several TM<em>_n</em>@PGI-MOF structures are active for the oxygen reduction reaction (ORR). In terms of thermodynamics: TM<em>_n</em>@PGI-MOF (Pd_1-2) are selective for the 4e⁻ ORR pathway with overpotentials (<em>η</em>) of 0.35 V and 0.26 V, respectively. In contrast, TM<em>_n</em>@PGI-MOF (Pd₁, Ag₂, Au₂) are highly selective for the 2e⁻ ORR pathway, among which Pd₁@PGI-MOF has <em>η</em>^ORR = 0.18 V, while Ag₂@PGI-MOF and Au₂@PGI-MOF show particularly low <em>η</em>^ORR = 0.08 V and 0.09 V, respectively. Under constant potential conditions, the onset potentials for the ORR reveal distinct catalytic pathways. For the 4e⁻ ORR pathway, at pH = 1, TM<em>_n</em>@PGI-MOF (Pd_1-2) have onset potentials of 0.98 V/RHE and 0.76 V/RHE, respectively, while at pH = 13, Pd₁@PGI-MOF exhibits an onset potential of 0.40 V/RHE. For the 2e⁻ ORR pathway, TM<em>_n</em>@PGI-MOF (Pd_1-2, Ag₂, Au₂) all exhibit extremely low onset potentials. This work demonstrates that incorporating atomically precise metal clusters into 2D PGI-MOF is a powerful strategy for designing selective ORR electrocatalysts.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"592 ","pages":"Article 115751"},"PeriodicalIF":4.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074415","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Morphology-controlled magnetic Co3O4/carbon composite catalyst via fiber-templated microwave synthesis for efficient NaBH4 hydrolysis","authors":"Zi Jia Low ,&nbsp;Siew Xian Chin ,&nbsp;Dengwei Hu ,&nbsp;Kean Long Lim ,&nbsp;Chin Hua Chia","doi":"10.1016/j.mcat.2026.115758","DOIUrl":"10.1016/j.mcat.2026.115758","url":null,"abstract":"<div><div>The rational design of biomass-derived catalysts for practical application is often compromised by the intrinsic chemical heterogeneity and morphological randomness of raw feedstocks, leading to poor reproducibility. To address this challenge, this work establishes a controllable synthesis strategy based on a rapid fiber-templated microwave approach, employing filter paper-derived fiber (FPDF) as a standardized, sacrificial template to assist in tuning the morphology of the Co₃O₄/carbon catalysts. Unlike raw biomass, FPDF provides a high-purity, structurally uniform scaffold that minimizes physical disturbances arising from irregular template structures and uncontrolled inorganic dopants (e.g., K, Mg, Ca, Si), thereby ensuring a consistent carbonaceous matrix. By synergistically combining this uniform template with structure directing agents (SDAs), systematic morphological evolution of the catalysts was achieved, yielding snowflake-, microplate- and hexagonal microprism-like architectures. Comprehensive characterization confirms that the resulting hierarchical microstructures possess interparticle voids that facilitate mass transfer. The synthesized catalyst achieves a high hydrogen generation rate (HGR) of 6333.9 mL min⁻¹·g⁻¹ at 328 K with an apparent activation energy (Ea) of 49.4 kJ·mol⁻¹. Beyond initial activity, morphology-dependent stability is observed, with the microplate architecture showing superior durability, retaining 76.0% of its activity after five consecutive cycles. Catalytic performance is governed by combined effects of morphology, surface area, surface chemistry and cobalt loading. Notably, NaBH₄ hydrolysis induces magnetic behavior in the composite, enabling facile magnetic recovery. Overall, this study demonstrates a sustainable, scalable and chemically consistent strategy for designing morphology-tunable, magnetically separable Co₃O₄/carbon catalysts derived from biomass-based carbon sources for efficient hydrogen generation via NaBH₄ hydrolysis.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"592 ","pages":"Article 115758"},"PeriodicalIF":4.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Diamondoid ketones as structural probes for active sites of fungal enzymes","authors":"Valeriia V. Nikitenkova ,&nbsp;Wendell Albuquerque ,&nbsp;Martin Gand ,&nbsp;Stefan Janssen ,&nbsp;Binglin Li ,&nbsp;Holger Zorn ,&nbsp;Tatyana S. Zhuk","doi":"10.1016/j.mcat.2026.115741","DOIUrl":"10.1016/j.mcat.2026.115741","url":null,"abstract":"<div><div>To reveal the enzymes active sites, the oxidative activities of twelve wood-degrading fungi was tested using rigid adamantanone and diamantanone models that contain clearly defined hydrophobic and hydrophilic regions. Fungal cultures have been observed to exhibit three distinct catalytic behaviors, namely, exclusively carbonyl-reductive activity, exclusively C–H oxidative activity, or a combination of both. The two most promising fungi, <em>Cerrena zonata</em> and <em>Wolfiporia cocos</em> were selected for aerobic on-water preparative oxidations during which series of diols and hydroxyketones were produced and characterized. To identify the enzymes responsible for these transformations, experiments using fungal mycelia were performed. Mycelium of <em>C. zonata</em> exhibited oxidative activity only when the culture was supplemented with the model compound 24 h prior to mycelium separation; in the absence of supplementation, no activity was detected. In contrast, transformations using mycelium from both supplemented and non-supplemented cultures of <em>W. cocos</em> did not yield any products. To identify genes potentially involved in the biotransformation, a comparative transcriptomic analysis of supplemented and non-supplemented <em>C. zonata</em> cultures was performed. Based on BLAST analysis and molecular docking studies, two candidate enzymes potentially responsible for the oxidation process were identified. These findings lay the groundwork for unraveling the enzymatic mechanisms that drive hydrocarbon oxidation in wood-rot fungi and pave the way for future characterization and development of biocatalysts.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"592 ","pages":"Article 115741"},"PeriodicalIF":4.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Catalytic transfer hydrogenation of colophony","authors":"Vanessa A. Pereira ,&nbsp;Maria Inês Madeira ,&nbsp;Rita Oliveira ,&nbsp;Patrícia A Simões ,&nbsp;F.A. Rocha ,&nbsp;Jorge F.J. Coelho ,&nbsp;Arménio C. Serra","doi":"10.1016/j.mcat.2026.115733","DOIUrl":"10.1016/j.mcat.2026.115733","url":null,"abstract":"<div><div>The hydrogenation of colophony was explored for the first time by catalytic transfer hydrogenation using different hydrogen sources and Pd/C as the catalyst. Compared to conventional hydrogenation, which requires molecular hydrogen under high pressure, catalytic transfer hydrogenation uses a suitable H₂-donor and requires simple operating conditions. In this study, different experimental conditions were tested to achieve optimal reaction conditions using raw industrial colophony as the substrate. The results showed that when sodium formate was used as a hydrogen donor, a high conversion of the original resin acids, such as abietic acid (AA) and its isomers (AA+) were achieved, producing high amount of a mixture of dihydroabietic acid (DIA). The hydrogenated colophony showed a lower glass transition temperature (T_g) than the starting material, (30.7 °C versus 49.2 °C). The Pd/C catalyst could be recycled and reused in consecutive hydrogenation reactions. The strategy for colophony hydrogenation presented herein is simple and can be much more favorable from a practical and economic point of view.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"592 ","pages":"Article 115733"},"PeriodicalIF":4.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A high-performance cryptomelane-type MnO2 synthesized by one-step hydrothermally method for low-temperature NO conversion with NH3","authors":"Guanghui Li ,&nbsp;Xiduan Yang ,&nbsp;Sizhe Luo ,&nbsp;Changye Mang ,&nbsp;Jun Luo ,&nbsp;Mingjun Rao","doi":"10.1016/j.mcat.2026.115743","DOIUrl":"10.1016/j.mcat.2026.115743","url":null,"abstract":"<div><div>The development of high-performance catalysts for low-temperature selective catalytic reduction of NO_x with NH₃ (NH₃-SCR) is crucial for advancing industrial flue gas denitrification. In this study, cryptomelane-type α-MnO₂ catalysts were synthesized via a facile one-step hydrothermal method. It was demonstrated that precise control of the hydrothermal temperature and duration effectively tailors the catalyst’s physicochemical properties, including Mn³⁺/Mn⁴⁺ ratio, oxygen vacancy concentration, and Brønsted acid site density. The optimally synthesized catalyst (Cry-240-1h) exhibits exceptional low-temperature SCR activity, achieving 96 % NO conversion at 200°C under simulated flue gas conditions (500 ppm NO, 1000 ppm NH₃, 5 % O₂, 5 % H₂O, GHSV = 36,000 h^-1). This performance surpasses that of analogous catalysts prepared by conventional multi-step hydrothermal-roasting methods. The superior activity is attributed to the synergistic enhancement of redox properties (from abundant Mn³⁺ and oxygen vacancies) and surface acidity (dominant Brønsted acid sites), which facilitate the adsorption and activation of both NH₃ and NO. This work provides a rational and efficient strategy for designing high-performance Mn-based low-temperature SCR catalysts through simple synthesis parameter optimization.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"592 ","pages":"Article 115743"},"PeriodicalIF":4.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074339","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Livistona Chinensis leaf as bioorganic frame for porous carbon support and metal corrolate as M-N-C active site to construct oxygen reduction reaction electrocatalyst","authors":"Yun-Rui Lv ,&nbsp;Jia-Hui Zhang ,&nbsp;Kun Fang ,&nbsp;Duo-Duo Liu ,&nbsp;Nan Li ,&nbsp;Li-Ping Si ,&nbsp;Hai-Yang Liu","doi":"10.1016/j.mcat.2026.115757","DOIUrl":"10.1016/j.mcat.2026.115757","url":null,"abstract":"<div><div>Achieving low-cost and scalable fabrication of oxygen reduction reaction (ORR) catalysts remains one of the central challenges for the commercialization of high-performance energy conversion devices. In this work, <em>Livistona chinensis</em> leaves (LCL) are used as the sustainable bioorganic frame (BOF) precursor for constructing the carbon material LCLC. After doping transition metal (Fe, Co, Mn) 1, 10, 15-tris(pentafluorophenyl)corrole (TPFC) complexes and followed by pyrolysis, the carbon based ORR electrocatalysts MTPFC/LCLC bearing the metal-nitrogen-carbon (M-N-C) active site were prepared. Of all prepared MTPFC/LCLC, the iron corrole doped carbon material FeTPFC/LCLC exhibited the best electrocatalytic ORR activity, featuring a half-wave potential (<em>E</em>_1/2) of 0.877 V (Vs the reversible hydrogen electrode, RHE). The constructed zinc-air battery (ZAB) by using FeTPFC/LCLC cathode achieved an open-circuit voltage of 1.48 V and a specific capacity of 809.9 mAh g^-1 (based on consumed Zn), both surpassing the commercial Pt/C catalyst. Our work proved the tremendous potential of Bioorganic frame derived carbon and metal corrolates for practical ORR catalysts.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"592 ","pages":"Article 115757"},"PeriodicalIF":4.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Constructing S-Cu₂O/Cu interfaces via electrochemical deposition for selective reduction of CO₂ to formate","authors":"Kai Hu,&nbsp;Lin Li,&nbsp;Congya Wang,&nbsp;Jing Zhang,&nbsp;Hexiang Zhong,&nbsp;Liwei Pan","doi":"10.1016/j.mcat.2026.115715","DOIUrl":"10.1016/j.mcat.2026.115715","url":null,"abstract":"<div><div>The electrochemical reduction of CO₂ (ERCO₂) to value-added chemicals offers a promising approach for carbon mitigation and renewable energy storage. However, achieving both high selectivity and high current density toward formic acid remains challenging. Here, we report a sulfur-modified Cu catalyst (Cu-S_(P/R)) synthesized via a two-step electrochemical strategy combining pulsed electrodeposition (PED) with constant-potential reconfiguration (CPR). During PED, sulfur incorporation into the Cu₂O/Cu surface, followed by CPR-driven in situ reconstruction, generates highly active S-modified Cu₂O/Cu interfacial sites and simultaneously modulates the surface structures of the catalyst. Thus, the optimized Cu-S_(P/R) catalyst delivers a maximum Faradaic efficiency of 85.7 %, with a partial current density of 20.86 mA/cm². This work offers a promising strategy for developing highly efficient ERCO₂ electrocatalysts.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"592 ","pages":"Article 115715"},"PeriodicalIF":4.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146074345","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Klebsiella pneumoniae cystathionine β-lyase – structure-functional analysis of a promising component of the enzyme-prodrug binary system","authors":"Natalya V. Anufrieva ,&nbsp;Elena A. Morozova ,&nbsp;Vladimir M. Puchkov ,&nbsp;Yaroslav V. Tkachev ,&nbsp;Vitalia V. Kulikova ,&nbsp;Svetlana V. Revtovich ,&nbsp;Vladimir A. Mitkevich ,&nbsp;Alexander A. Makarov ,&nbsp;Mikhail E. Minyaev ,&nbsp;Larisa A. Varfolomeeva ,&nbsp;Vladimir O. Popov ,&nbsp;Konstantin M. Boyko ,&nbsp;Pavel N. Solyev","doi":"10.1016/j.mcat.2026.115767","DOIUrl":"10.1016/j.mcat.2026.115767","url":null,"abstract":"<div><div><em>In situ</em> enzymatic production of bioactive compounds from their non-toxic precursors is a relatively new strategy in drug design. If used correctly, the enzyme-prodrug binary system allows to obtain the necessary therapeutic concentrations of drugs locally and under controlled release. In nature alliinase uses <em>S</em>-substituted L-cysteine sulfoxide as the key part of the defense mechanisms in plants of the <em>Allium</em> genus, and the resulting biologically active thiosulfinates have various health benefits. In our study we describe the recombinant enzyme cystathionine β-lyase from <em>Klebsiella pneumoniae</em> (kCBL) and its capability to catalyze the similar process, transforming a wide range of <em>S</em>-alk(en)yl- and arylalkyl-derivatives of L-cysteine sulfoxide into the corresponding thiosulfinates. The reaction proceeds with high catalytic efficiency and reaches up to 100 % conversion of the substrate. Besides a comprehensive biochemical analysis, the 3D structure of the holoenzyme and its complex with <em>S</em>-methyl-L-cysteine sulfoxide have been obtained at 1.9 and 2.0 Å resolution, accordingly. The binding pocket of the enzyme provides suitable environment to catalyze β-elimination reaction of the substituted L-cysteine sulfoxides of different size. To our knowledge, kCBL is the only described bacterial enzyme with such a wide substrate specificity, which makes it promising to be used as a component of the enzyme-prodrug binary system.</div></div>","PeriodicalId":393,"journal":{"name":"Molecular Catalysis","volume":"592 ","pages":"Article 115767"},"PeriodicalIF":4.9,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146184667","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}