Journal of Chemical Sciences最新文献

{"title":"Elucidation of biological and therapeutic potential: an integrated in silico and in vitro investigations of N-hydroxy-2-(naphthalen-1-yl)acetamide ligand and its zinc(II) complex","authors":"Shubham Sharma,&nbsp;Shalima Kumari,&nbsp;Vibhuti Sharma,&nbsp;Reena Gupta,&nbsp;Meena Kumari","doi":"10.1007/s12039-026-02511-0","DOIUrl":"10.1007/s12039-026-02511-0","url":null,"abstract":"<div><p>Addressing the critical need for novel antimicrobial and therapeutic agents, and recognizing the established biological significance of hydroxamic acids, this study focuses on the strategic synthesis of a bioactive molecule and its corresponding metal-complex to precisely modulate their properties for targeted biological activity. In the light of this, mononuclear homoleptic Zn(II) complex [Zn(1-NaphAcH)₂] (where 1-NaphAcHK = potassium 1-naphthaleneacetohydroxamate; potassium N-hydroxy-2-(naphthalen-1-yl)acetamide; C₁₁H₉CONHOK) (KHL) was synthesized. Physicochemical characterization (elemental analysis, molar conductivity measurements) and spectroscopic techniques (FTIR, UV-visible, ¹H and ¹³C NMR), Powder X-ray diffraction and Mass spectrometry were studied to characterize the complex exhibiting a distorted tetrahedral geometry with O,O-coordination via carbonyl and hydroxamic oxygen atoms. Computational analysis confirmed its superior stability compared to the free ligand, with further analysis performed via quantum chemical calculations. The complex demonstrated enhanced antimicrobial activity against selected bacteria and fungi compared to standard drugs. Cytotoxicity was evaluated on L₂₀B and rhabdomyosarcoma cell lines. To further corroborate the <i>in vitro</i> studies, molecular docking studies on bacterial protein <i>Salmonella typhi</i> LuxS (PDB ID: 5V2W) revealed favorable binding energy and a high docking score for the ligand, suggesting its potential as a therapeutic agent.</p><h3>Graphical abstract</h3><p>A novel Zn(II) hydroxamate complex with distorted tetrahedral geometry was synthesized and characterized. DFT confirmed superior stability and reduced polarity, rationalizing the enhanced antimicrobial and cytotoxic profiles via improved lipophilicity (Overtone’s concept). Molecular docking revealed strong binding to <i>S. typhi </i>LuxS, indicating therapeutic potential.</p><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147829266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of atomic orbitals on molecular anharmonic vibrations","authors":"Nivedhitha Palanisamy,&nbsp;Lalitha Ravichandran,&nbsp;Subrata Banik","doi":"10.1007/s12039-026-02512-z","DOIUrl":"10.1007/s12039-026-02512-z","url":null,"abstract":"<div><p>In this article, we investigate the effect of different types of atomic orbitals in the basis set on molecular vibrations by systematically including diffuse functions and polarization functions of different angular momentum to compute the quartic potential energy surface. The resultant harmonic and anharmonic frequencies from VPT2 calculations are compared against the converged basis set results from cc-pVnZ, with <span>(n = 2)</span>, 3, 4, 5 and 6. With a case study on a set of three molecules (formic acid, ethylene and trans-diazene) that represent the most common vibrations in organic molecules, the present study shows that the variations in frequencies correlate with the bond-dissociation energies for the stretching modes, implying the effect of different atomic orbitals on bond strengths. The results suggest that basis sets without polarization functions produce large deviations, which often increase with the inclusion of diffuse functions. The polarization <i>d</i> orbitals on second-row elements are essential for vibrational frequencies, and <i>p</i> orbitals on H atoms provide a more balanced description. A set of <i>f</i> orbitals improves the results only for the MP2 method and the B2PLYP methods. The 6-311G(df,p) basis set, despite being small in size, gives a better description of anharmonic effects compared to larger basis sets. The effects of the atomic orbitals are consistent for electronic structure methods.</p><h3>Graphical abstract</h3><p>The effect of different atomic orbitals on molecular vibrations is studied by systematically adding diffuse and polarization functions to compute the quartic potential energy surface. The polarisation p functions on H atoms and d functions on the second row elements are essential for a balanced description.</p><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147797150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Integration of structure-based drug design approach to generate novel thymidine kinase inhibitor against Vaccinia virus","authors":"Hemanga Kumar Das,&nbsp;Deep Prakash Parasar,&nbsp;Sagar Raval,&nbsp;Krishan Kumar,&nbsp;Akan Das","doi":"10.1007/s12039-026-02474-2","DOIUrl":"10.1007/s12039-026-02474-2","url":null,"abstract":"<div><p>The resurgence of poxviral diseases, including the global spread of monkeypox, underscores the urgent need for effective antiviral strategies. This study focuses on the structural exploration of Thymidine kinase (TK), a crucial enzyme linked to viral replication in orthopox viruses, to identify potential inhibitors. Leveraging a structure-based drug design approach, known inhibitors of TK were used to generate novel compounds via AI-driven molecular design tools. These candidate molecules underwent rigorous virtual screening, pharmacokinetic evaluations, and molecular docking to assess their efficacy compared to the standard antiviral drug AZT. The intermolecular binding energy was twice estimated, once by the heuristic method of molecular docking and then by the absolute binding free energy derivation from the specified complexes by the neural networking-based algorithm. Molecular dynamics simulations further validated the stability and binding interactions of the proposed compounds with the TK enzyme. Notably, the chosen candidates exhibited superior binding energy and favorable pharmacological profiles, marking them as promising antiviral agents against the vaccinia and monkeypox viruses. This preliminary investigation offers a foundation for subsequent <i>in vitro</i> and <i>in vivo</i> validations to advance therapeutic development.</p><h3>Graphical abstract</h3><p><i>Synopsis</i>. The computational drug discovery workflow for finding new inhibitors of the Vaccinia virus thymidine kinase is presented in this paper. A library of unique chemical entities was created using a REINVENT4 (mol2mol) deep-learning module. This library was combined with known inhibitors to create a virtual screening library. SwissADME was used to filter compounds for drug-likeness and pharmacokinetic characteristics before molecular docking against the thymidine kinase receptor was performed to benchmark both freshly created molecules and conventional medications. Based on docking performance in comparison to reference medications, top-scoring candidates were chosen as lead compounds. Their complex behavior and binding stability were then evaluated using 100 ns molecular dynamics (MD) simulations. In order to find promising antiviral leads, the pipeline combines AI-driven molecule creation, in silico screening, docking, and MD simulations.</p>\u0000<div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147797151","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Binding interactions of β-carboline drugs with B-isoform of human serum albumin: Spectroscopic and thermodynamic investigations","authors":"Debanggana Shil,&nbsp;Rahul Yadav,&nbsp;Saurabh Rai,&nbsp;Saptarshi Mukherjee","doi":"10.1007/s12039-026-02515-w","DOIUrl":"10.1007/s12039-026-02515-w","url":null,"abstract":"<div><p>In this study, we report the interaction of two <span>(beta)</span>-carboline-structured drug molecules, Harmane (HM) and Norharmane (NHM), with the B-isoform of HSA at alkaline pH ~ 9.2. The spectroscopic results reveal that the neutral species of both the drugs were stabilized upon interaction with the B-isoform of HSA in the ground state. However, in the excited state, the prototropic equilibrium between the cation and the neutral species is modulated upon the interaction with the B-isoform of HSA, as supported by the time-resolved decay analysis. The effect of electrostatic interactions has also been monitored in the presence of a strong electrolyte, NaCl. The thermodynamics of the binding interactions of both drugs are enthalpically favourable (exothermic process, <i>∆H</i> &lt; 0). Additionally, at lower temperatures, the binding of both the drugs HM and NHM is enthalpically favourable, but <i>T∆S</i> predominates at higher temperatures more in the case of NHM than HM, so that it becomes positive. The association constant calculated from both the steady-state fluorescence and the Isothermal titration calorimetry (ITC) data reveals that with HSA, NHM binds strongly compared to HM. The binding interactions of both the drugs HM and NHM are associated with the positive heat capacity changes, depicting the hydrophobic hydration as the governing mechanism for the binding, which validates the negligible influence of the strong electrolyte NaCl on the steady-state fluorescence spectral profiles of both the drugs. Using molecular docking analysis, we have explored the probable binding sites of the drugs within the protein matrices. Overall, the present study reveals the binding of two structurally analogous drug molecules with the B-isoform of HSA, which may deliver a perspective of simple chemical manipulation of the drug structure in controlling the important physiological functions.</p><h3>Graphical abstract</h3><p>Harmane and Norharmane interact distinctly with the B-isoform of Human Serum Albumin (HSA) at alkaline pH ~ 9.2, preferring the IB and IIB subdomains of the protein, respectively. Being primarily governed by hydrophobic interactions, Norharmane outcompetes Harmane in terms of binding, and the hydrophobic hydration is accountable for these interactions.</p>\u0000<div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147797149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular mechanism of growth on hexagonal ice: Defining layers, hexagonal-cubic competition and defect directionality for basal plane growth","authors":"Sourav Satapathi,&nbsp;Rahul Aich,&nbsp;Biman Jana","doi":"10.1007/s12039-026-02516-9","DOIUrl":"10.1007/s12039-026-02516-9","url":null,"abstract":"<div><p>Ice growth phenomena have attracted attention because water and ice are omnipresent in the environment and play significant roles in different natural processes. In this work we report the results of systematic molecular dynamics study of ice growth on different planes of hexagonal ice. First, we define the layer region for three planes by carefully analysing water density along the growth directions and by tracking the time-dependent growth processes of different sub-layers. Next, we observe that the nature of the growth process on prismatic planes follow conventional three-dimensional growth mechanism without cubic ice formation across different supercooling. On the basal plane, growth happens in a layer-by-layer fashion at low supercooling. We find that the formation of each layer is associated with a competition between hexagonal and cubic phases of ice at the initial stage. Such a competition ultimately gives rise to the halting with random waiting times in growth on the basal plane. Additionally, no in-layer mixing of hexagonal and cubic ices is observed at low supercooling. At high supercooling, growth on the basal plane loses its layer-by-layer character, with in-layer defect formation that shows directionality.</p><h3>Graphical abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div><div><p>In this work, we present the competition between cubic and hexagonal ice within each layer on the basal plane. Thiscompetition occurs irrespective of the type of interface, whether cubic-cubic, hexagonal-hexagonal, cubic-hexagonal,or hexagonal-cubic.</p></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147797074","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Stochastic dynamics with a slip: Two exactly solvable models","authors":"Deb Shankar Ray","doi":"10.1007/s12039-026-02514-x","DOIUrl":"10.1007/s12039-026-02514-x","url":null,"abstract":"<p>We suggest a simple generalization of Chapman–Kolmogorov equation used to describe many stochastic Markov processes in natural sciences. This generalization is based on the consideration that a random walker slips before reaching his next step. We discuss two exactly solvable cases. First, the bidirectional random walk with a slip which leads to familiar Ornstein–Uhlenbeck process. Second, unidirectional random walk with a slip, an unexplored area to the best of our knowledge. We show interesting pulse-like spatio-temporal evolution without spreading for this stochastic process in the long wavelength limit.</p>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147797073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comparative investigation of the corrosion protection of copper-nickel (90/10) alloy by poly-3-amino-1,2,4-triazole embedded with various inorganic oxides in a neutral medium","authors":"T Srinivasan,&nbsp;J Balaji,&nbsp;G Rajkumar,&nbsp;M G Sethuraman","doi":"10.1007/s12039-026-02504-z","DOIUrl":"10.1007/s12039-026-02504-z","url":null,"abstract":"<div><p>This study investigates the cyclic voltammetry driven electrochemical polymerization of 3-amino-1,2,4-triazole on Cu-Ni (90/10) alloy and the development of 3-amino-1,2,4-triazole based composite coatings incorporated with inorganic oxides (TiO₂, ZnO, CeO₂ and SiO₂). The corrosion inhibition performance of the resulting polymeric and composite coatings in neutral environment was assessed using electrochemical impedance and potentiodynamic polarization measurements. Further, it was characterized using Fourier transform infrared spectroscopy and X-ray diffraction analysis. The morphological analysis of polymeric and composite film surfaces was performed using Atomic force microscopy and Scanning electron microscopy analysis. The results of electrochemical and polarization studies clearly demonstrated the significant enhanced corrosion resistance for the composite coatings compared to the 3-amino-1,2,4-triazole. This improved performance is attributed to the oxide nanoparticles sealing the coating defects such as pores, cracks and providing enhanced barrier properties. It also provides a synergistic corrosion inhibition effect between the organic polymeric matrix and the inorganic fillers.</p><h3>Graphical abstract</h3><p>Poly-3-amino-1,2,4-triazole coatings incorporated with TiO₂, ZnO, CeO₂, and SiO₂ were electropolymerized on Cu–Ni (90/10) alloy. Electrochemical, spectroscopic, surface morphological, and elemental analyses confirmed enhanced corrosion resistance. Among them, the TiO₂ composite showed superior protection due to compact, defect-free films and strong organic–inorganic interaction providing effective barrier properties in 3.5% aqueous NaCl.</p>\u0000<div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147796410","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phosphine radical cation catalysis for Markovnikov hydroamination of unactivated alkenes","authors":"Nirmal Das,&nbsp;Nagaraju Barsu","doi":"10.1007/s12039-026-02522-x","DOIUrl":"10.1007/s12039-026-02522-x","url":null,"abstract":"<div><p>Markovnikov-selective hydroamination of unactivated terminal alkenes has long remained a challenging transformation in C–N bond formation. Fan and co-workers¹ addressed this using a metal-free phosphine photoredox system that operates via an unprecedented phosphine radical cation (P(IV)) mechanism, enabling alkene activation toward azole addition. This work highlights a powerful new strategy for C(sp3)–N bond construction beyond traditional transition-metal catalysis.</p><h3>Graphical abstract</h3><p>Metal-free phosphine photoredox catalysis enables Markovnikov-selective hydroamination of unactivated terminalalkenes via a novel phosphine radical cation mechanism, off ering a new strategy for C(sp³)–N bond formation.</p><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738719","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structure, self-assembly and thermotropic phase behavior of N-acyl and O-alkyl conjugates of phenylalanine and tyrosine: interaction with DNA","authors":"Konga Manasa,&nbsp;Dokku Sivaramakrishna,&nbsp;Suman K Choudhury,&nbsp;Musti J Swamy","doi":"10.1007/s12039-026-02506-x","DOIUrl":"10.1007/s12039-026-02506-x","url":null,"abstract":"<div><p>Recent identification of long chain conjugates of amino acids, such as <i>N</i>-acyl derivatives, in mammalian brain has generated great interest in investigating their structural features, physico-chemical properties and interaction with biomolecules. In this study, we report the synthesis of <i>N</i>-acyl derivatives of phenylalanine and tyrosine, namely <i>N</i>-nonanoyl-L-phenylalanine (N9-Phe) and <i>N</i>-nonanoyl-L-tyrosine (N9-Tyr), as well as the corresponding esters, nonyl-L-phenylalaninate (9-Phe), and nonyl-L-tyrosinate (9-Tyr), and also their structural and physicochemical characterization. Fluorescence and isothermal titration calorimetry (ITC) studies revealed that 9-Tyr and N9-Tyr form micelles at higher concentrations than 9-Phe and N9-Phe, respectively. Differential scanning calorimetric studies showed that 9-Tyr exhibits a higher phase transition temperature (<i>T</i>_t) than 9-Phe, while N9-Phe displayed a higher <i>T</i>_t than N9-Tyr. Structural analysis by single-crystal X-ray diffraction revealed notable differences in the ester and amide derivatives with respect to molecular structure, packing motifs and hydrogen bonding interactions, leading to differences in supramolecular organization. ITC studies revealed that the cationic 9-Phe and 9-Tyr bind to DNA, with the former exhibiting two types of binding, characterized by stronger and weaker binding constants – which are governed by enthalpic and entropic forces, respectively – whereas 9-Tyr binds with a single, enthalpically-driven binding constant. These observations suggest that the long-chain esters of Phe and Tyr may have potential application in gene delivery.</p><h3>Graphical abstract</h3><p>Studies on the self-assembly, thermotropic phase behavior, and crystal structures of C9-alkyl/acyl derivatives of phenylalanine and tyrosine reveal that the hydroxyl group of tyrosine strongly influences their structural features and supramolecular interactions. The C9-esters of both Tyr and Phe bind DNA quite strongly, suggesting potential application in gene delivery.</p>\u0000<div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Green and efficient approach for the synthesis of cyanoacetic esters and substituted electrophilic alkenes using Zn3(PO4)2 as a nanocatalyst","authors":"Swatantra Agrawal,&nbsp;Pankaj Lal Kalar,&nbsp;Priyanka Ahirwar,&nbsp;Sachin Kumar Ben,&nbsp;Shubham Som,&nbsp;Deepak Chopra,&nbsp;Krishna Kumar Raj,&nbsp;Vimlesh Chandra,&nbsp;Kalpataru Das","doi":"10.1007/s12039-026-02502-1","DOIUrl":"10.1007/s12039-026-02502-1","url":null,"abstract":"<div><p>A green and efficient protocol for the synthesis of cyanoacetic esters from cyanoacetic acid and various alcohols with excellent yields (up to 91%) has been demonstrated using 5 mol% Zn₃(PO₄)₂ as a nanocatalyst. Subsequently, using the same nanocatalyst, various substituted electrophilic alkenes and coumarin derivative have been synthesized in good to excellent yields (up to 95%) via Knoevenagel condensation in water as green solvent. The nanocatalyst has been efficiently utilized to synthesize substituted electrophilic alkenes via sequential esterification and Knoevenagel condensation under one-pot green and aqueous conditions. The developed protocol has several advantages including green reaction conditions, operationally simple, high yields and selectivity of products, cost-effectiveness, and nanocatalyst is easily synthesizable, efficient, nontoxic, recoverable and recyclable.</p><h3>Graphical abstract</h3><p>An efficient green protocol for the synthesis of cyanoacetic esters, substituted electrophilic alkenes and coumarin derivative have been developed using 5 mol% Zn₃(PO₄)₂ as recoverable and recyclable nanocatalyst. The same nanocatalyst has been efficiently utilized to synthesize substituted electrophilic alkenes via sequential esterification and Knoevenagel condensation under one-pot reaction conditions.</p>\u0000<div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}