Journal of the Indian Chemical Society最新文献

{"title":"Discovery and analysis of two novel β-lactamase inhibitors: In vitro, molecular docking, molecular dynamics simulation, and ADMET analyses","authors":"Serhat Koçoğlu ,&nbsp;Özge Kahraman Ilıkkan","doi":"10.1016/j.jics.2025.102135","DOIUrl":"10.1016/j.jics.2025.102135","url":null,"abstract":"<div><div>The World Health Organization (WHO) has identified antibiotic resistance as one of the most pressing public health threats of the 21st century and emphasized the critical role of <em>β</em>-lactam antibiotics in the treatment of bacterial infections. However, the efficacy of these antibiotics is severely compromised by <em>β</em>-lactamases enzymes such as extended-spectrum <em>β</em>-lactamases (ESBLs), which are produced by bacteria and hydrolyze the <em>β</em>-lactam ring, rendering the antibiotic ineffective. Therefore, inhibition of <em>β</em>-lactamases is critical to restoring the efficacy of <em>β</em>-lactam antibiotics. In this study, the <em>β</em>-lactamase inhibitor potential of two novel compounds was evaluated against ten <em>β</em>-lactams. Initially, the compounds were characterized using HRMS, FT-IR, ¹H NMR, and ¹³C NMR techniques. Their inhibitory potential was then assessed through molecular docking analysis, and the results were compared with known inhibitors such as clavulanic acid (CA), sulbactam (SB), tazobactam (TZ), avibactam (AV), and ANT43. In vitro validation of novel compounds was carried out on <em>S. aureus</em> ATCC 29213. Consequently, one of the compounds, namely, <strong>L2</strong>, was evaluated as a potential <em>β</em>-lactamase inhibitor; molecular docking result was confirmed by molecular dynamics simulation, and its toxicity and pharmaceutical properties were further confirmed through ADMET analysis.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102135"},"PeriodicalIF":3.4,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145156030","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":"Enhanced in-situ remediation of VOCs-contaminated soil using alkaline activated persulfate with co-solvent assistance for improved removal efficiency","authors":"Tingting Lv ,&nbsp;Ruihai Li ,&nbsp;Hong Wang ,&nbsp;Chengliang Yang ,&nbsp;Xinrui Chen ,&nbsp;Ding Li ,&nbsp;Wei Zhao ,&nbsp;Cunhui Kou ,&nbsp;Lixin Wang ,&nbsp;Xiuxiu Huang ,&nbsp;Jianxin Li","doi":"10.1016/j.jics.2025.102130","DOIUrl":"10.1016/j.jics.2025.102130","url":null,"abstract":"<div><div>The development of efficient and sustainable remediation strategies is critical for treating volatile organic compound (VOCs)-contaminated soil. This study investigated the removal of methylbenzene (MB) and ethylbenzene (EB) from contaminated soil through co-solvent-assisted alkaline activation of persulfate (PS) system, The effect of the co-solvent in enhancing the desorption and solubilization of MB and EB was also evaluated. Under optimal conditions (C_PS = 382 mmol L⁻¹, pH 12, 40 % (v/v) acetonitrile (ACN) as co-solvent), the removal rates of MB and EB reached 41.5 % and 50.9 % on the 1st day, significantly higher than those without ACN (11.4 % and 16.2 %, respectively). Moreover, the removal rates further increased to 91.7 % for MB and 94.5 % for EB on the 21st day. The higher degradation rate of EB was attributed to the relatively weak benzylic C–C bond (76.4 kcal mol⁻¹) and C–H bonds (85.4 kcal mol⁻¹) at the ethyl site. Electron spin resonance (ESR) and quenching experiments confirmed that •OH and <span><math><mrow><msubsup><mtext>SO</mtext><mn>4</mn><mrow><mo>·</mo><mo>−</mo></mrow></msubsup></mrow></math></span> were the dominant reactive oxygen species, contributing 52.0 % and 35.2 % to MB degradation, respectively. The degradation of MB and EB proceeded via hydrogen abstraction, hydroxylation, electron transfer, and dealkylation, culminating in complete mineralization. Toxicity assessments using T.E.S.T. and bioluminescent bacteria assays indicated a significant reduction in ecological risk, with bioluminescence inhibition for MB and EB decreasing from 70.7 % (very toxic) and 98.3 % (very toxic) to 8.2 % (low toxicity) and 5.6 % (low toxicity), respectively. In summary, this study presents a promising strategy for the remediation of VOCs-contaminated soils.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102130"},"PeriodicalIF":3.4,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145221501","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":"Marine bioactive molecules as potential antiviral agents against HMPV key proteins: An integrated machine learning based in-silico approach","authors":"Stalin Arulsamy ,&nbsp;Mohankumar Ramar ,&nbsp;Kartiga Natarajan ,&nbsp;Kiruthiga Natarajan ,&nbsp;Suresh Kumar Krishnan ,&nbsp;Parasuraman Pavadai","doi":"10.1016/j.jics.2025.102133","DOIUrl":"10.1016/j.jics.2025.102133","url":null,"abstract":"<div><div>Human Metapneumo Virus (HMPV), a common respiratory pathogen, is a major health concern, especially for children, elderly, and immunocompromised individuals. Currently there are no approved antivirals or vaccines available for the treatment, this study used an integrated in silico approach to find possible marine-derived inhibitors that target three essential viral proteins, namely, fusion glycoprotein (F protein), RNA-dependent RNA polymerase (RdRp), and nucleoprotein-RNA (N-RNA) complex. After screening a curated library of 46,367 marine products from the CMNPD, 14,097 compounds satisfied drug-likeness standards based on ADME profiling with QikProp. Top candidates CMPD40601 (F protein, docking score: −6.856 kcal/mol), CMPD20129 (RdRp, −5.976 kcal/mol), and CMPD46444 (N-RNA, −6.000 kcal/mol) were found by high-throughput virtual screening (HTVS), which was followed by SP and XP molecular docking. Lys 254 and Asp 336 (F protein), Arg 556 and Lys 19 (RdRp), and Arg 341 (N-RNA) were important interactions. Variable electronic stability was shown by DFT calculations, which showed HOMO-LUMO energy gaps of 5.85 eV (CMPD46444), 5.00 eV (CMPD40601), and 4.79 eV (CMPD20129). Under physiological conditions, these candidates showed robust binding in molecular dynamics simulations (100 ns), with CMPD20129 exhibiting strong residue-level interaction stability. Additional evidence for their suitability as drug leads came from fingerprint analysis and metabolism prediction. These results demonstrate the unrealized potential of marine products in the search for antiviral drugs and suggest that CMPD40601 be considered as a promising lead against HMPV F protein for further preclinical testing.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102133"},"PeriodicalIF":3.4,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119064","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":"Thermal barrier coating for carbon fiber-reinforced composite material for drone applications","authors":"Sumit Singh ,&nbsp;Devesh Kumar ,&nbsp;Sanjay Kumar Soni","doi":"10.1016/j.jics.2025.102098","DOIUrl":"10.1016/j.jics.2025.102098","url":null,"abstract":"<div><div>Carbon fiber-reinforced polymer (CFRP) composites, despite their excellent strength-to-weight ratio, suffer from severe thermal degradation under high-temperature conditions. This study introduces a hybrid thermal barrier coating (TBC) system incorporating α-Al₂O₃ and YSZ nanoparticles dispersed in an epoxy matrix, applied to CFRP substrates through a combination of hand lay-up, nanoparticle spraying, and Vacuum-Assisted Resin Transfer Molding (VARTM). Designed for applications such as firefighting drones, the multilayered TBC architecture aims to significantly enhance flame resistance, thermal stability, and mechanical integrity, thereby extending the operational capability of CFRP-based structural components in extreme environments.</div><div>Experimental evaluation under direct flame exposure up to 750 °C demonstrated that coated samples limited heat transfer to 190–235 °C. Flexural strength retention reached 50 % even after severe thermal loading, compared to over 90 % loss in uncoated CFRP. FTIR analysis confirmed crosslinking through N–H bending, aromatic C=C stretching (1580 cm⁻¹), and C–O–C vibrations (1200–1300 cm⁻¹). DSC revealed a high melting temperature (375–400 °C) with thermal degradation onset beyond 420 °C. TGA indicated a retained mass above 22 % at 500 °C, while thermal conductivity improved to 4.29 W/m⋅K (7.27 × over neat CFRP). Surface temperature control remained consistent across thermal cycles, and post-exposure failure load reduction was limited to 12–50 % across 550–750 °C. These results confirm the TBC-CFRP composite as a robust, scalable solution for high-temperature aerospace and firefighting applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102098"},"PeriodicalIF":3.4,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119066","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":"New insights into the structural integrity of glass fibre mist eliminators","authors":"Jasmin Akola ,&nbsp;Unnikrishnan Pulikkeel ,&nbsp;Mehul B. Joshi ,&nbsp;Bhavin Dhaduk ,&nbsp;Praveen Kumar Chinthala","doi":"10.1016/j.jics.2025.102132","DOIUrl":"10.1016/j.jics.2025.102132","url":null,"abstract":"<div><div>Mist eliminators are critical components in gas purification systems, effectively removing entrained aerosols and fine particulates. The performance of these eliminators is highly dependent on the physical properties of the coalescing media, particularly the type and quality of glass fibres used. This study brings advancement in scientific insights of industrial glass fiber system by establishing a clear structure performance relationship for glass fiber materials used in mist eliminators. A combination of advanced characterization techniques (ICP-OES, SEM, BET surface area, permeability test, XRD, acid resistance test) was employed to assess structural, textural, and functional properties of various conventional and alternative glass fibre materials. The pore size distribution and permeability testing studies demonstrated that larger fiber diameters and wider pore distributions compromise packing density and mist capture efficiency, whereas controlled pore size and uniform distribution enhances droplet–fiber interaction, coalescence, and pressure stability. The results reveal that among the alternate fibres studied, GF-A exhibited properties most comparable to the reference conventional glass fibre, including high acid resistance, uniform fibre diameter, appropriate surface area, and optimal gas flow characteristics. While GF-C, though chemically stable, was eliminated due to oversized pores and poor coalescence performance. Accordingly, this work provides a validated framework for selecting coalescing materials in industrial gas purification systems, ensuring long-term catalyst protection and operational reliability.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102132"},"PeriodicalIF":3.4,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145118915","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":"Development of LaCoO3 based thick film sensors for selective CO2 detection in greenhouse gas monitoring","authors":"Vishal G. Shinde ,&nbsp;Sachin S. Bandgar ,&nbsp;Ganesh J. Mogal ,&nbsp;Gotan H. Jain ,&nbsp;Madhavrao K. Deore ,&nbsp;Ganesh E. Patil","doi":"10.1016/j.jics.2025.102131","DOIUrl":"10.1016/j.jics.2025.102131","url":null,"abstract":"<div><div>This study explores the potential of lanthanum-based LaCoO₃ perovskite oxide as a thick-film gas sensor for carbon dioxide (CO₂) detection. LaCoO₃ was synthesized via a hydrothermal method at varying temperatures (90, 120, 150, and 180 °C) to optimize the material properties for gas sensing applications. The synthesized powders were formulated into pastes and screen-printed onto glass substrates using a suitable binder to fabricate thick films. Structural characterization using X-ray diffraction (XRD) confirmed the formation of nanostructured LaCoO₃ with a hexagonal phase, exhibiting an average crystallite size between 20.14 nm and 23.85 nm. Surface morphology was examined using scanning electron microscopy (SEM), while transmission electron microscopy (TEM) provided nanoparticle size information. The elemental composition was verified through energy-dispersive X-ray spectroscopy (EDAX). Optical properties, including bandgap energy (1.49–1.73 eV), were analyzed using UV–visible spectroscopy. Fourier-transform infrared (FT-IR) spectroscopy identified the vibrational modes associated with M − O bonding. The gas sensing performance of the LaCoO₃ thick films prepared from materials synthesized at varying hydrothermal reaction temperatures (90, 120, 150, and 180 °C) was evaluated against various greenhouse gases (CO, CO₂, HFCs, and water vapor) under different operating temperatures (400, 350, 300, 250, 200, 150, 100, 50 and 33 °C) and concentrations (100, 300, 500, 800, 1000 and 1200 ppm). The sensor exhibited the highest response to CO₂ at 250 °C and 1000 ppm, along with rapid response and recovery times. Parameters such as gas response, selectivity, and response behavior were systematically assessed. The enhanced sensing performance is attributed to the intrinsic properties of LaCoO₃, highlighting its promise for CO₂ detection in environmental monitoring applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102131"},"PeriodicalIF":3.4,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096824","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":"Catalytic cracking of wax pyrolysis oil derived from municipal plastic waste over aluminosilicate-based catalysts","authors":"Nabila Aprianti ,&nbsp;Oni Fariza ,&nbsp;Fahruddin Joko Ermada ,&nbsp;Satria ,&nbsp;Poedji Loekitowati Hariani ,&nbsp;Fauziyah ,&nbsp;Prima Zuldian ,&nbsp;Edwin Permana ,&nbsp;Fatimah ,&nbsp;Titin Trisnadewi ,&nbsp;Agus Kismanto ,&nbsp;Lan Marakkup Tua Nainggolan","doi":"10.1016/j.jics.2025.102123","DOIUrl":"10.1016/j.jics.2025.102123","url":null,"abstract":"<div><div>The formation of wax during the pyrolysis of municipal plastic waste has made it challenging to handle and valorize the resulting pyrolysis oil. This study evaluated the catalytic cracking process of wax pyrolysis oil produced from the pyrolysis of municipal plastic waste using three types of aluminosilicate-based catalysts, namely HZSM-5, bentonite, and spent FCC catalyst. The catalytic cracking was performed at 250 °C and 300 °C in a fixed-bed reactor to investigate the effect of catalyst type and temperature on yield, carbon distribution, and the physical-chemical properties of the liquid product. The results showed that the wax pyrolysis oil had a high heavy carbon content (&gt;C₂₀) of 58.56 %. The use of HZSM-5 at 300 °C produced the highest oil yield of 78.8 wt%, while at lower temperature (250 °C) produced highest light fraction (≤C10) of 59.35 % with HHV of 47.90 MJ/kg. Spent FCC catalyst still showed competent potential at 300 °C, although its effectiveness is lower than that of HZSM-5. Oil products from the distillation showed that catalytic cracking using HZSM-5 was able to produce up to 80 wt% of the combined kerosene and diesel fractions at a temperature of 300 °C. The selection of catalyst and operating temperature is crucial for converting wax into high-value fuels, thus improving the effectiveness and sustainability of plastic waste pyrolysis.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102123"},"PeriodicalIF":3.4,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145118979","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":"Fabrication of green ternary CeO2@Co3O4@g-C3N4 nanocomposite as an efficient and durable sorbent for the ciprofloxacin removal","authors":"Laila S. Alqarni ,&nbsp;Abdulaziz A. Alharbi ,&nbsp;Mohamed Ali Ben Aissa ,&nbsp;A. Modwi","doi":"10.1016/j.jics.2025.102129","DOIUrl":"10.1016/j.jics.2025.102129","url":null,"abstract":"<div><div>The issue of water resource pollution resulting from the discharge of pharmaceutical residues has become of great concern for the environment. In this investigation, we describe the first-ever production of a green CeO₂@Co₃O₄@C₃N₄ (CeCoCN) as an exuberant potential nanosorbent for the ciprofloxacin (CIP) removal from aqueous system. Analytical tools such as XPS, XRD, FTIR, BET, FTIR, EDX, SEM, and TEM were used to characterize the produced adsorbent. According to the Langmuir model, the CeCoCN nanosorbent has an adsorption capability of 325 mg/g. The rate of removal is controlled by both the number of adsorption sites and the concentration of CIP in water. This was shown by the adsorptive uptake kinetics, which followed pseudo-second-order (PSO) kinetics. With an adsorption efficiency of 86.7 % and good structural stability data from XRD and FTIR, the CeCoCN nanosorbent was reusable for four cycles. Hydrogen bonding, electrostatic attraction, pore diffusion, complexation, and the π-π interaction were the primary mechanisms of uptake. Our research indicates that the adsorbents are a stable, effective, and recyclable nanosorbent for CIP adsorption.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102129"},"PeriodicalIF":3.4,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096822","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":"Crystallographic phase transformation of nanocrystalline ultrafine alumina","authors":"Raton Kumar Bishwas ,&nbsp;Md. Ashraful Alam ,&nbsp;Debasish Sarkar ,&nbsp;Sabrina Mostofa ,&nbsp;Shirin Akter Jahan","doi":"10.1016/j.jics.2025.102119","DOIUrl":"10.1016/j.jics.2025.102119","url":null,"abstract":"<div><div>Ultrafine alumina was synthesized by a unique, cost-effective and simple precipitation method followed by calcination at different prominent temperatures at 750 °C, 950 °C and 1200 °C to investigate phase transformation behavior from aluminum hydroxide to α-alumina. Alpha (α), theta (θ) and gamma (γ) phases of alumina were identified by X-ray diffraction (XRD) analysis. Quantitative analysis of different phases was done by Rietveld Refinement in the whole powder pattern fitting (WPPF) method. The XRD pattern shows that initially at 110 °C bayerite phase of aluminum hydroxide is prominent. Where 97.0 % bayerite phase transferred to the γ phase, 95.0 % theta (θ) phase and 100.0 % alpha (α) phase at 750 °C, 950 °C and 1200 °C respectively. The bands around 600 cm⁻¹ are assigned to the stretching mode of the Al–O group of alumina revealed by Fourier transform infrared spectroscopy (FTIR). The hydrodynamic diameter and isoelectric point (IEP) were determined using the dynamic light scattering (DLS) method which was 282.3, 252.9 and 209.1 nm and 7.0, 4.7 and 5.0 for γ, θ and α alumina respectively. The thermal analysis by differential scanning calorimetry (DSC) and thermo-gravimetric analysis (TGA) shows that the final mass loss was 21.08 % observed over 250 °C–1150 °C due to the formation of alumina from aluminum hydroxide. The average particle size was around 42.0–49.0 nm and the atomic mass of elements aluminum (Al) = 52.89 % and oxygen (O) = 47.03 % which is almost similar to the theoretical value that is confirmed by transmission electron microscopy (TEM) coupled energy dispersive spectroscopy (EDS).</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102119"},"PeriodicalIF":3.4,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119063","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":"Comprehensive adsorption study of methyl red onto MFe2O4 using DFT calculations and Monte Carlo simulations","authors":"Jamal Attarki ,&nbsp;Wafaa Boumya ,&nbsp;Noura Sfairat ,&nbsp;Anas Mahsoune ,&nbsp;Malika Khnifira ,&nbsp;Mhamed Sadiq ,&nbsp;Noureddine Barka ,&nbsp;Mohamed Abdennouri","doi":"10.1016/j.jics.2025.102126","DOIUrl":"10.1016/j.jics.2025.102126","url":null,"abstract":"<div><div>This work aims to elucidate the chemical properties of methyl red (MR) and the mechanisms underlying its interactions with MFe₂O₄ (311) (M = Co, Cu, Mg, and Zn) in aqueous environment. Quantum computational descriptors were calculated based on the lowest unoccupied molecular orbital energy and the highest occupied molecular orbital energy. Additionally, Molecular descriptors were obtained through the Adsorption Locator module. The minimal ΔE_gap indicates a high reactivity of MR, which correlates with adsorption configurations predominantly adopting a parallel orientation relative to the surfaces. The dynamic descriptors reveal that the adsorption mechanism is spontaneous and exothermic. Accordingly, the MFe₂O₄/MR/500H₂O systems exhibited higher adsorption energies, ranging from −776.08 to −703.98 kcal/mol, compared to MFe₂O₄/MR/H₂O systems with fewer water molecules (400, 300, and 100H₂O). Among the MFe₂O₄/MR/500H₂O systems, the MR/CuFe₂O₄ complex demonstrated the highest E_ads at −776.08 kcal/mol, followed by MR/CoFe₂O₄ (−723.74 kcal/mol), MR/MgFe₂O₄ (−713.35 kcal/mol), and MR/ZnFe₂O₄ (−703.98 kcal/mol). Across all studied systems, dE_ads/dNi_MR values significantly exceed the dE_ads/dNi_H2O values, implying that H₂O molecules on the MFe₂O₄ surface could be partially substituted. The most stable configurations imply chemisorption between the adsorbate and the surfaces, a conclusion further supported by radial distribution function (RDF) analysis.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 11","pages":"Article 102126"},"PeriodicalIF":3.4,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096762","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}