This study systematically investigated the solubility of 3-acetyl coumarin (3AC) in various binary solvent systems, specifically mixtures of acetone with methanol, ethanol, and 1-propanol. Utilizing a gravimetric method, experiments were conducted across a temperature range of 288.15 K–323.15 K under atmospheric pressure. Our findings unequivocally demonstrate that 3AC's solubility increases with rising temperature and a higher proportion of methanol, ethanol, or 1-propanol in the solvent mixture. Consistently, the highest mole fraction solubility was recorded at 323.15 K for all acetone-alcohol combinations. In contrast, while the lowest solubility was observed at 288.15 K. To theoretically predict the mole fraction solubility, we applied the apelblat, van't Hoff, λh, yaws, and CNISB/R–K models, confirming their strong agreement with experimental data through low Average Relative Deviation (ARD) and Root Mean Square Deviation (RMSD) values. Furthermore, our thermodynamic analysis indicated that the dissolution of 3AC is an endothermic process, as evidenced by positive values for both the enthalpy change and the Gibbs free energy change. This comprehensive solubility data is invaluable for practical applications in the purification, crystallization, recrystallization, and production of 3AC.
本研究系统地研究了3-乙酰基香豆素（3AC）在各种二元溶剂体系中的溶解度，特别是丙酮与甲醇、乙醇和1-丙醇的混合物。利用重力法，在288.15 K - 323.15 K的大气压力下进行了实验。我们的研究结果明确地表明，3AC的溶解度随着温度的升高和溶剂混合物中甲醇、乙醇或1-丙醇比例的增加而增加。一致地，在323.15 K时，所有丙酮醇组合的摩尔分数溶解度最高。而在288.15 K时溶解度最低。为了从理论上预测摩尔分数溶解度，我们应用了apelblat、van't Hoff、λh、yaws和CNISB/ R-K模型，通过较低的平均相对偏差（ARD）和均方根偏差（RMSD）值证实了它们与实验数据的强烈一致性。此外，热力学分析表明，3AC的溶解是一个吸热过程，焓变和吉布斯自由能变化均为正值。这种全面的溶解度数据是宝贵的在提纯，结晶，再结晶和生产3AC的实际应用。
{"title":"Unlocking 3-acetyl coumarin: A thermodynamic and solubility study in acetone-alcohol mixtures at a temperature range of 288.15 K–323.15 K","authors":"Selvi Bhavsar , Hit Kardani , Prachi Patel , Priya Patel , Ravibhai Bhola , Rizwan Ghumara , Chirag Patel","doi":"10.1016/j.jics.2025.102348","DOIUrl":"10.1016/j.jics.2025.102348","url":null,"abstract":"<div><div>This study systematically investigated the solubility of 3-acetyl coumarin (3AC) in various binary solvent systems, specifically mixtures of acetone with methanol, ethanol, and 1-propanol. Utilizing a gravimetric method, experiments were conducted across a temperature range of 288.15 K–323.15 K under atmospheric pressure. Our findings unequivocally demonstrate that 3AC's solubility increases with rising temperature and a higher proportion of methanol, ethanol, or 1-propanol in the solvent mixture. Consistently, the highest mole fraction solubility was recorded at 323.15 K for all acetone-alcohol combinations. In contrast, while the lowest solubility was observed at 288.15 K. To theoretically predict the mole fraction solubility, we applied the apelblat, van't Hoff, λh, yaws, and CNISB/R–K models, confirming their strong agreement with experimental data through low Average Relative Deviation (ARD) and Root Mean Square Deviation (RMSD) values. Furthermore, our thermodynamic analysis indicated that the dissolution of 3AC is an endothermic process, as evidenced by positive values for both the enthalpy change and the Gibbs free energy change. This comprehensive solubility data is invaluable for practical applications in the purification, crystallization, recrystallization, and production of 3AC.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 1","pages":"Article 102348"},"PeriodicalIF":3.4,"publicationDate":"2025-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798302","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}
Pub Date : 2025-12-15DOI: 10.1016/j.jics.2025.102354
Noorashrina A. Hamid , Chan Chee Ring , Muaz Mohd Zaini Makhtar
This study compares hydrochars produced from chicken manure (CM) and sewage sludge (SS) via hydrothermal carbonization (HTC) as potential solid biofuels. The influence of HTC temperature (180–220 °C) and residence time (2–5 h) on yield, composition, and combustion behavior was evaluated using thermogravimetric analysis (TGA). Increasing temperature from 180 to 220 °C has reduced yields from 58 to 63 % (CM) and 52–57 % (SS), while in the meantime, improving fixed carbon content by up to 18 % in CM and 12 % in SS. CM hydrochars exhibited higher heating values (HHV 17.8–19.2 MJ/kg) compared to SS (15.1–16.3 MJ/kg). Thermogravimetric analysis showed that SS hydrochars ignited earlier (at 215–235 °C) and had higher reactivity than CM. Coats–Redfern kinetic modelling indicated a lower activation energies for SS (22–31 kJ/mol) relative to CM (34–44 kJ/mol), consistent with their faster combustion behavior. Thermodynamic assessment further revealed more favorable combustion feasibility for SS (lower ΔH and ΔG values), while CM hydrochars demonstrated superior energy density. Overall, HTC enables effective valorization of both waste streams, with SS offering enhanced reactivity and CM providing higher energy yield, making them complementary feedstocks for waste-to-energy applications.
{"title":"Comparative assessment of hydrochars derived from chicken manure and sewage sludge via hydrothermal carbonization: Combustion behavior and kinetic analysis using the Coats–Redfern method","authors":"Noorashrina A. Hamid , Chan Chee Ring , Muaz Mohd Zaini Makhtar","doi":"10.1016/j.jics.2025.102354","DOIUrl":"10.1016/j.jics.2025.102354","url":null,"abstract":"<div><div>This study compares hydrochars produced from chicken manure (CM) and sewage sludge (SS) via hydrothermal carbonization (HTC) as potential solid biofuels. The influence of HTC temperature (180–220 °C) and residence time (2–5 h) on yield, composition, and combustion behavior was evaluated using thermogravimetric analysis (TGA). Increasing temperature from 180 to 220 °C has reduced yields from 58 to 63 % (CM) and 52–57 % (SS), while in the meantime, improving fixed carbon content by up to 18 % in CM and 12 % in SS. CM hydrochars exhibited higher heating values (HHV 17.8–19.2 MJ/kg) compared to SS (15.1–16.3 MJ/kg). Thermogravimetric analysis showed that SS hydrochars ignited earlier (at 215–235 °C) and had higher reactivity than CM. Coats–Redfern kinetic modelling indicated a lower activation energies for SS (22–31 kJ/mol) relative to CM (34–44 kJ/mol), consistent with their faster combustion behavior. Thermodynamic assessment further revealed more favorable combustion feasibility for SS (lower ΔH and ΔG values), while CM hydrochars demonstrated superior energy density. Overall, HTC enables effective valorization of both waste streams, with SS offering enhanced reactivity and CM providing higher energy yield, making them complementary feedstocks for waste-to-energy applications.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 1","pages":"Article 102354"},"PeriodicalIF":3.4,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798293","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}
Mesoporous MCM41 and Al-MCM41 supports were prepared with varying the Si/Al (25, 50, 100 and 150) ratios. Nickel is deposited onto these supports via the incipient wetness impregnation and explored for the single step production of valeric acid (VA) via levulinic acid (LA) hydrogenation. The transformation of LA to VA occurs through the intermediate of γ-valerolactone (GVL). Modification of MCM41 with Al significantly changed the product distribution. Catalytic activity studies revealed that Ni/MCM41 exhibited selectivity mainly towards the hydrogenation of LA to GVL. Conversely, Ni supported on Al-modified MCM41 catalysts demonstrated enhanced catalytic activity for the formation of VA. Rate of GVL is reduced consequently the VA rate is improved in the presence of Al with an optimum Al insertion in to the framework is (Si/Al = 100) demonstrated 100 % LA conversion. Further increase of the aluminum content, which is accompanied by structural distortions, causes a distinct decrease of acidic sites. The better performance of 20Ni/Al-MCM41-100 was justified by assessing the physicochemical properties of the catalyst, analyzed by powder XRD, H2-TPR, BET-surface area, 27Al and 29Si MAS NMR, NH3-TPD, TEM and H2 pulse chemisorption techniques. Both surface Ni species and strong acid sites play significant role in the ring-opening process of GVL. The solid-state 27Al NMR results emphasized the presence of higher number of framework tetrahedral -Al sites on the 20Ni/Al-MCM41-100 catalyst compared to other catalysts. High selectivity of VA on 20NiAl-MCM41-100 catalysts can be attributed to the existence of strong acid sites, distinguishing it from the other catalysts.
分别制备了Si/Al（25、50、100和150）比不同的介孔载体MCM41和Al-MCM41。通过初始湿浸渍将镍沉积在这些载体上，并探索了通过乙酰丙酸（LA）加氢一步制戊酸（VA）的方法。LA通过γ-戊内酯（GVL）中间体转化为VA。用Al对MCM41进行改性，显著改变了产品的分布。催化活性研究表明，Ni/MCM41主要对LA加氢生成GVL具有选择性。相反，Al修饰的MCM41催化剂上负载的Ni对VA的形成表现出增强的催化活性。在Al存在的情况下，GVL的速率降低，VA的速率提高，最佳Al插入到框架中（Si/Al = 100）显示100%的LA转化率。铝含量的进一步增加，伴随着结构的扭曲，导致酸性位点的明显减少。通过粉末XRD、H2- tpr、bet -表面积、27Al和29Si MAS NMR、NH3-TPD、TEM和H2脉冲化学吸附技术对20Ni/Al-MCM41-100催化剂的理化性质进行了分析，证明了20Ni/Al-MCM41-100催化剂具有较好的性能。表面Ni和强酸位点在GVL开环过程中都起着重要作用。固态27Al核磁共振结果表明，与其他催化剂相比，20Ni/Al-MCM41-100催化剂上存在更多的框架四面体al位。VA在20NiAl-MCM41-100催化剂上的高选择性可归因于强酸位点的存在，使其区别于其他催化剂。
{"title":"Al-MCM41 supported Ni catalyst for the synthesis of valeric acid using aqueous levulinic acid: Synthesis, structure and activity studies","authors":"Shirisha Varimalla , Vikram Modem , Sasikumar Boggala , Anjaneyulu Chatla , Hari Padmasri Aytam , Sreepriya Vedantam , Sreedhar Inkollu , Venugopal Akula","doi":"10.1016/j.jics.2025.102340","DOIUrl":"10.1016/j.jics.2025.102340","url":null,"abstract":"<div><div>Mesoporous MCM41 and Al-MCM41 supports were prepared with varying the Si/Al (25, 50, 100 and 150) ratios. Nickel is deposited onto these supports via the incipient wetness impregnation and explored for the single step production of valeric acid (VA) via levulinic acid (LA) hydrogenation. The transformation of LA to VA occurs through the intermediate of γ-valerolactone (GVL). Modification of MCM41 with Al significantly changed the product distribution. Catalytic activity studies revealed that Ni/MCM41 exhibited selectivity mainly towards the hydrogenation of LA to GVL. Conversely, Ni supported on Al-modified MCM41 catalysts demonstrated enhanced catalytic activity for the formation of VA. Rate of GVL is reduced consequently the VA rate is improved in the presence of Al with an optimum Al insertion in to the framework is (Si/Al = 100) demonstrated 100 % LA conversion. Further increase of the aluminum content, which is accompanied by structural distortions, causes a distinct decrease of acidic sites. The better performance of 20Ni/Al-MCM41-100 was justified by assessing the physicochemical properties of the catalyst, analyzed by powder XRD, H<sub>2</sub>-TPR, BET-surface area, <sup>27</sup>Al and <sup>29</sup>Si MAS NMR, NH<sub>3</sub>-TPD, TEM and H<sub>2</sub> pulse chemisorption techniques. Both surface Ni species and strong acid sites play significant role in the ring-opening process of GVL. The solid-state <sup>27</sup>Al NMR results emphasized the presence of higher number of framework tetrahedral -Al sites on the 20Ni/Al-MCM41-100 catalyst compared to other catalysts. High selectivity of VA on 20NiAl-MCM41-100 catalysts can be attributed to the existence of strong acid sites, distinguishing it from the other catalysts.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 1","pages":"Article 102340"},"PeriodicalIF":3.4,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798296","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}
Pub Date : 2025-12-15DOI: 10.1016/j.jics.2025.102350
K.K. Mohammed Hashim , K. Sreekanth , E.K. Radhakrishnan , M. Sithambaresan , M.R. Prathapachandra Kurup , E. Manoj
Six bioactive Cu(II) complexes (1–6) derived from iodine containing nitrogen-rich ligands, bis(3,5-diiodosalicylidene) carbohydrazone (H4L1), bis(3,5-diiodosalicylidene) thiocarbohydrazone (H4L2) and 1,3-bis(2-hydroxy-3,5-diiodophenyl-methylideneamino) guanidine (H5L3) were synthesized and characterized using spectral and analytical methods. The ligands displayed versatile coordination behavior and form mono- and binuclear Cu(II) complexes, utilizing different coordination modes. Band gap values, calculated experimentally for all the complexes, were substantiated with DFT calculations. The in vitro and in silico evaluations of the compounds revealed their highly promising antifungal properties. Notably, the three ligands as well as the complex 3 showed superior antifungal effectiveness than the standard drug amphotericin B. MIC values confirm higher antifungal abilities of the ligands and complex 3, establishing their status as a more appealing candidate compared to amphotericin B. The in vitro and in silico antibacterial studies of the compounds reveal the significant activity relative to the standard drug ciprofloxacin. Furthermore, in silico studies emphasize the remarkable binding affinity of Cu(II) complexes towards DNA (1BNA) and SARS-CoV-2 main protease (Mpro). These complexes demonstrate improved binding interactions compared to established repurposed drugs for covid-19, suggesting their potential as highly effective agent for targeting these crucial biological macromolecules.
{"title":"Copper(II) complexes of iodine and nitrogen-rich ligands and their antimicrobial features: Highly promising antifungal agents","authors":"K.K. Mohammed Hashim , K. Sreekanth , E.K. Radhakrishnan , M. Sithambaresan , M.R. Prathapachandra Kurup , E. Manoj","doi":"10.1016/j.jics.2025.102350","DOIUrl":"10.1016/j.jics.2025.102350","url":null,"abstract":"<div><div>Six bioactive Cu(II) complexes (<strong>1</strong>–<strong>6</strong>) derived from iodine containing nitrogen-rich ligands, bis(3,5-diiodosalicylidene) carbohydrazone (H<sub>4</sub>L<sup>1</sup>), bis(3,5-diiodosalicylidene) thiocarbohydrazone (H<sub>4</sub>L<sup>2</sup>) and 1,3-bis(2-hydroxy-3,5-diiodophenyl-methylideneamino) guanidine (H<sub>5</sub>L<sup>3</sup>) were synthesized and characterized using spectral and analytical methods. The ligands displayed versatile coordination behavior and form mono- and binuclear Cu(II) complexes, utilizing different coordination modes. Band gap values, calculated experimentally for all the complexes, were substantiated with DFT calculations. The <em>in vitro</em> and <em>in silico</em> evaluations of the compounds revealed their highly promising antifungal properties. Notably, the three ligands as well as the complex <strong>3</strong> showed superior antifungal effectiveness than the standard drug amphotericin B. MIC values confirm higher antifungal abilities of the ligands and complex <strong>3</strong>, establishing their status as a more appealing candidate compared to amphotericin B. The <em>in vitro</em> and <em>in silico</em> antibacterial studies of the compounds reveal the significant activity relative to the standard drug ciprofloxacin. Furthermore, <em>in silico</em> studies emphasize the remarkable binding affinity of Cu(II) complexes towards DNA (1BNA) and SARS-CoV-2 main protease (M<sup>pro</sup>). These complexes demonstrate improved binding interactions compared to established repurposed drugs for covid-19, suggesting their potential as highly effective agent for targeting these crucial biological macromolecules.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 1","pages":"Article 102350"},"PeriodicalIF":3.4,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798301","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}
In this study, the nonlinear regression of both equilibrium and kinetic models for the adsorption behavior of Cr(VI) and Ni(II) from aqueous solution onto a date seed (DS) adsorbent was examined. The properties of the adsorbent were ascertained by point of zero charge and Energy Dispersive X-ray (EDX) analysis. The equilibrium isotherms were described using the nonlinear form of Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich isotherms. The error distribution between the experimental equilibrium data and predicted from the nonlinear isotherms was calculated applying a diverse set of equations, including the root mean square errors (RMS), average relative errors (ARE), Chi-square error (χ2), sum of the squares of the errors (ERRSQ), hybrid fractional error function (HYBRID), sum of the absolute errors (EABS), and Marquardt's percent standard deviation (MPSD). Kinetics of Cr(VI) and Ni(II) adsorption were analyzed using pseudo-first-order, pseudo-second-order, Elovich, Intra particle diffusion, and Avraim models. For the Cr(VI) with R2 0.997, the Langmuir isotherm is appropriate, while for the Ni(II) with R2 0.995, the Temkin model is appropriate. The Pseudo First-Order is appropriate for the Cr(VI) at R2 0.986, and Pseudo Second-Order Kinetics is ideal for the Ni(II) at R2 0.981. One significant benefit of using DS in the biosorption of Cr(VI) and Ni(II) from solutions is their high adsorption capacities which were 9.3 mg/g and 67.5 mg/g for Cr(VI) and Ni(II) respectively. With a mathematical model derived from the best models, the activation energy of the Cr(VI) adsorption on DS was found to be 7.16786772 kJ/mol.
{"title":"Date seeds as biosorbent for removal of heavy metals from aqueous solutions: Nonlinear fitting, error analysis and mathematical modelling","authors":"Faisal Hassan Sorour , N.M. Aboeleneen , Nabil Mahmoud Abd-ElMonem , R.R. Elazaby , R.A. Mansour","doi":"10.1016/j.jics.2025.102355","DOIUrl":"10.1016/j.jics.2025.102355","url":null,"abstract":"<div><div>In this study, the nonlinear regression of both equilibrium and kinetic models for the adsorption behavior of Cr(VI) and Ni(II) from aqueous solution onto a date seed (DS) adsorbent was examined. The properties of the adsorbent were ascertained by point of zero charge and Energy Dispersive X-ray (EDX) analysis. The equilibrium isotherms were described using the nonlinear form of Langmuir, Freundlich, Temkin, and Dubinin-Radushkevich isotherms. The error distribution between the experimental equilibrium data and predicted from the nonlinear isotherms was calculated applying a diverse set of equations, including the root mean square errors (RMS), average relative errors (ARE), Chi-square error (χ2), sum of the squares of the errors (ERRSQ), hybrid fractional error function (HYBRID), sum of the absolute errors (EABS), and Marquardt's percent standard deviation (MPSD). Kinetics of Cr(VI) and Ni(II) adsorption were analyzed using pseudo-first-order, pseudo-second-order, Elovich, Intra particle diffusion, and Avraim models. For the Cr(VI) with R<sup>2</sup> 0.997, the Langmuir isotherm is appropriate, while for the Ni(II) with R<sup>2</sup> 0.995, the Temkin model is appropriate. The Pseudo First-Order is appropriate for the Cr(VI) at R<sup>2</sup> 0.986, and Pseudo Second-Order Kinetics is ideal for the Ni(II) at R<sup>2</sup> 0.981. One significant benefit of using DS in the biosorption of Cr(VI) and Ni(II) from solutions is their high adsorption capacities which were 9.3 mg/g and 67.5 mg/g for Cr(VI) and Ni(II) respectively. With a mathematical model derived from the best models, the activation energy of the Cr(VI) adsorption on DS was found to be 7.16786772 kJ/mol.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 1","pages":"Article 102355"},"PeriodicalIF":3.4,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798303","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}
Pub Date : 2025-12-15DOI: 10.1016/j.jics.2025.102351
Bleda Can Sadikogullari , Sibel Kaya , Burcu Irem Omurtag Korkmaz , Ayse Daut Ozdemir , Gokce Merey
In this study, four different polyconjugated aromatic imines were synthesized using ortho– and para– diamines with and without hydroxyl groups in order to control bacterial biofilm formation at molecular-level through the intercalation of bacterial second messenger, cyclic dimeric guanosine 3′,5′-monophosphate (c-di-GMP). As key regulators of biofilm formation and several vital functions of bacteria, c-di-GMP molecules were extracted and c-di-GMP intercalation capabilities of four different polyconjugated imines were compared by monitoring UV absorbance reductions and fluorescence emission quenching. The results showed that the compounds without hydroxyl groups reached a 66 % UV absorbance reduction. Moreover, aza-BODIPY was tested as a novel c-di-GMP intercalator, showing up to 45 % reduction on UV absorbance and up to 40 % quenching on fluorescence emission suggesting its potential for bacterial control. Biofilm formation/inhibition studies on a 96-well microtiter dish confirmed the obtained results.
Intercalation studies revealed that the selected ligands effectively interacted with c-di-GMP, suggesting their potential to modulate bacterial signalling pathways. These findings offer a promising strategy for controlling biofilm forming pathogens by interfering with their biofilm regulatory mechanisms.
{"title":"Control of biofilm formation at molecular level by using polyconjugated aromatic ligands","authors":"Bleda Can Sadikogullari , Sibel Kaya , Burcu Irem Omurtag Korkmaz , Ayse Daut Ozdemir , Gokce Merey","doi":"10.1016/j.jics.2025.102351","DOIUrl":"10.1016/j.jics.2025.102351","url":null,"abstract":"<div><div>In this study, four different polyconjugated aromatic imines were synthesized using <em>ortho–</em> and <em>para–</em> diamines with and without hydroxyl groups in order to control bacterial biofilm formation at molecular-level through the intercalation of bacterial second messenger, cyclic dimeric guanosine 3′,5′-monophosphate (c-di-GMP). As key regulators of biofilm formation and several vital functions of bacteria, c-di-GMP molecules were extracted and c-di-GMP intercalation capabilities of four different polyconjugated imines were compared by monitoring UV absorbance reductions and fluorescence emission quenching. The results showed that the compounds without hydroxyl groups reached a 66 % UV absorbance reduction. Moreover, aza-BODIPY was tested as a novel c-di-GMP intercalator, showing up to 45 % reduction on UV absorbance and up to 40 % quenching on fluorescence emission suggesting its potential for bacterial control. Biofilm formation/inhibition studies on a 96-well microtiter dish confirmed the obtained results.</div><div>Intercalation studies revealed that the selected ligands effectively interacted with c-di-GMP, suggesting their potential to modulate bacterial signalling pathways. These findings offer a promising strategy for controlling biofilm forming pathogens by interfering with their biofilm regulatory mechanisms.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 1","pages":"Article 102351"},"PeriodicalIF":3.4,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798299","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}
Pub Date : 2025-12-15DOI: 10.1016/j.jics.2025.102347
Mina Ghiasi, Mina Seifi, Elahe Noode Farahani
Carbonic anhydrases (CAs) are zinc-dependent metalloenzymes involved in CO2 hydration and acid–base balance. Given the limitations of classical sulfonamide-based inhibitors, boronic acid derivatives have drawn increasing interest as alternative scaffolds. In this study, we used density functional theory (B3LYP/6-311+G∗∗) to explore the inhibition mechanism of several boronic acids toward human α-carbonic anhydrase II (hCA II). The aim of the work is to understand the key mechanistic steps along the reaction pathway and to qualitatively compare the inhibitory strength of the selected compounds, rather than to compute absolute binding thermodynamics. For this purpose, a reduced active-site cluster consisting of Zn2+ coordinated to three histidines and a hydroxide ion was optimized in both gas-phase and lipophilic environments. In the next step, boric acid (used as the reference) and its three optimized boronic acid derivatives were positioned near the enzyme's active site for effective interaction. Potential energy surface scans revealed a square-planar transition state and a stable intermediate, supported by QST2, IRC, and vibrational analyses. Among the studied inhibitors, [1,1′-biphenyl]-4-yl boronic acid showed the lowest activation barrier, in line with its experimentally reported potency (the lowest KI = 4.5), whereas (E)-(4-methylstyryl) boronic acid exhibited the highest barrier (the highest KI = 617). Frontier molecular orbital analysis and deprotonation enthalpies further supported the qualitative ranking.
{"title":"DFT elucidation of boronic acid derivatives as potent inhibitors of human carbonic anhydrase (II): Kinetic and thermodynamic point of view","authors":"Mina Ghiasi, Mina Seifi, Elahe Noode Farahani","doi":"10.1016/j.jics.2025.102347","DOIUrl":"10.1016/j.jics.2025.102347","url":null,"abstract":"<div><div>Carbonic anhydrases (CAs) are zinc-dependent metalloenzymes involved in CO<sub>2</sub> hydration and acid–base balance. Given the limitations of classical sulfonamide-based inhibitors, boronic acid derivatives have drawn increasing interest as alternative scaffolds. In this study, we used density functional theory (B3LYP/6-311+G∗∗) to explore the inhibition mechanism of several boronic acids toward human α-carbonic anhydrase II (hCA II). The aim of the work is to understand the key mechanistic steps along the reaction pathway and to qualitatively compare the inhibitory strength of the selected compounds, rather than to compute absolute binding thermodynamics. For this purpose, a reduced active-site cluster consisting of Zn<sup>2+</sup> coordinated to three histidines and a hydroxide ion was optimized in both gas-phase and lipophilic environments. In the next step, boric acid (used as the reference) and its three optimized boronic acid derivatives were positioned near the enzyme's active site for effective interaction. Potential energy surface scans revealed a square-planar transition state and a stable intermediate, supported by QST2, IRC, and vibrational analyses. Among the studied inhibitors, [1,1′-biphenyl]-4-yl boronic acid showed the lowest activation barrier, in line with its experimentally reported potency (the lowest K<sub>I</sub> = 4.5), whereas (E)-(4-methylstyryl) boronic acid exhibited the highest barrier (the highest K<sub>I</sub> = 617). Frontier molecular orbital analysis and deprotonation enthalpies further supported the qualitative ranking.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 1","pages":"Article 102347"},"PeriodicalIF":3.4,"publicationDate":"2025-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798361","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}
The development of safer anti-inflammatory agents is crucial to address the serious side effects associated with conventional non-steroidal anti-inflammatory drugs (NSAIDs). Hence this study focuses on the design, synthesis, and comprehensive evaluation of a novel series of antipyrine-oxazepine hybrid compounds as potential anti-inflammatory agents. These compounds were synthesized through a two-step procedure starting from 4-aminoantipyrine, and their structures were confirmed using detailed spectroscopic techniques. A correlatory evaluation approach was employed, which included molecular docking studies targeting the cyclooxygenase-2 (COX-2) enzyme and in vitro protein denaturation inhibition assays. This study also includes in-silico assessments of toxicity and ADME properties to evaluate the pharmacokinetic suitability of the synthesized compounds. This combined strategy was used to assess both the therapeutic potential and safety profile of the synthesized hybrids, supporting their further investigation as safer alternatives to current anti-inflammatory treatments.
{"title":"Oxazepine-antipyrine hybrids: The inevitable robust anti-inflammatory agents - Synthesis, spectral characterization, in-silico and in-vitro corroboration","authors":"Satheeshkumar Nagaraj, Karpagam Ezhilarasan, Jayapriya Murugan, Rajalakshmi Ramarajan","doi":"10.1016/j.jics.2025.102349","DOIUrl":"10.1016/j.jics.2025.102349","url":null,"abstract":"<div><div>The development of safer anti-inflammatory agents is crucial to address the serious side effects associated with conventional non-steroidal anti-inflammatory drugs (NSAIDs). Hence this study focuses on the design, synthesis, and comprehensive evaluation of a novel series of antipyrine-oxazepine hybrid compounds as potential anti-inflammatory agents. These compounds were synthesized through a two-step procedure starting from 4-aminoantipyrine, and their structures were confirmed using detailed spectroscopic techniques. A correlatory evaluation approach was employed, which included molecular docking studies targeting the cyclooxygenase-2 (COX-2) enzyme and in vitro protein denaturation inhibition assays. This study also includes in-silico assessments of toxicity and ADME properties to evaluate the pharmacokinetic suitability of the synthesized compounds. This combined strategy was used to assess both the therapeutic potential and safety profile of the synthesized hybrids, supporting their further investigation as safer alternatives to current anti-inflammatory treatments.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 1","pages":"Article 102349"},"PeriodicalIF":3.4,"publicationDate":"2025-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798295","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}
Pub Date : 2025-12-12DOI: 10.1016/j.jics.2025.102342
Ming-Yue Wang , Liu-Meng Wu , Xue-Meng Xu , Qiang Huang , Chun-Lan Ban , Bin Zhao , Jing-Hui Liu
The isothermal saturation method was used to systematically determine the solid-liquid equilibrium data of α-Ketoglutaric acid in seven mono-solvents (water, methanol, ethanol, n-propanol, iso-propanol, n-butanol, n-pentanol) and two binary solvents (water + methanol and water + ethanol) over a temperature range of 283.15 K–328.15 K. The order of solubility of α-Ketoglutaric acid at temperatures from 283.15 to 303.15 K is: methanol > ethanol > water > isopropanol > n-propanol > n-butanol > n-pentanol, and at temperatures from 303.15 to 328.15 K, the order of solubility of α-Ketoglutaric acid is: methanol > ethanol > n-propanol > isopropanol > water > n-butanol > n-pentanol. The crystal structure and overall charge distribution were visualized using Hirshfeld surface analysis and the molecular electrostatic potential surface. Investigations were conducted into the influence of different physicochemical parameters on the solvent dissolving behavior, including solvent polarity, hydrogen bond donors, hydrogen bond acceptors, and solvent cohesive energy density. The KAT-LSER model was used to study the solvent effect, and the results showed that solute-solvent interactions significantly affect solubility. The experimental solubility data were then correlated using the modified Apelblat equation, Van't Hoff model, λh model, Wilson model, and NRTL model. Corresponding relative deviation (RD), mean relative deviation (ARD), and root mean square deviation (RMSD) were then computed. The Wilson model provides the best fitting effect, according to the results. Lastly, the Van't Hoff equation was used to get the thermodynamic parameters of Gibbs energy, enthalpy, and entropy. The thermodynamic values of α-Ketoglutaric acid in the selected solvent are all positive, which indicates that the decomposition of α-Ketoglutaric acid is a non-spontaneous, endothermic and entropy-driven process.
{"title":"Solubility determination and correlation, solvent effect and thermodynamic analysis of α-Ketoglutaric acid in pure and binary solvents at 283.15–328.15 K","authors":"Ming-Yue Wang , Liu-Meng Wu , Xue-Meng Xu , Qiang Huang , Chun-Lan Ban , Bin Zhao , Jing-Hui Liu","doi":"10.1016/j.jics.2025.102342","DOIUrl":"10.1016/j.jics.2025.102342","url":null,"abstract":"<div><div>The isothermal saturation method was used to systematically determine the solid-liquid equilibrium data of α-Ketoglutaric acid in seven mono-solvents (water, methanol, ethanol, n-propanol, iso-propanol, n-butanol, n-pentanol) and two binary solvents (water + methanol and water + ethanol) over a temperature range of 283.15 K–328.15 K. The order of solubility of α-Ketoglutaric acid at temperatures from 283.15 to 303.15 K is: methanol > ethanol > water > isopropanol > n-propanol > n-butanol > n-pentanol, and at temperatures from 303.15 to 328.15 K, the order of solubility of α-Ketoglutaric acid is: methanol > ethanol > n-propanol > isopropanol > water > n-butanol > n-pentanol. The crystal structure and overall charge distribution were visualized using Hirshfeld surface analysis and the molecular electrostatic potential surface. Investigations were conducted into the influence of different physicochemical parameters on the solvent dissolving behavior, including solvent polarity, hydrogen bond donors, hydrogen bond acceptors, and solvent cohesive energy density. The KAT-LSER model was used to study the solvent effect, and the results showed that solute-solvent interactions significantly affect solubility. The experimental solubility data were then correlated using the modified Apelblat equation, Van't Hoff model, λh model, Wilson model, and NRTL model. Corresponding relative deviation (RD), mean relative deviation (ARD), and root mean square deviation (RMSD) were then computed. The Wilson model provides the best fitting effect, according to the results. Lastly, the Van't Hoff equation was used to get the thermodynamic parameters of Gibbs energy, enthalpy, and entropy. The thermodynamic values of α-Ketoglutaric acid in the selected solvent are all positive, which indicates that the decomposition of α-Ketoglutaric acid is a non-spontaneous, endothermic and entropy-driven process.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 1","pages":"Article 102342"},"PeriodicalIF":3.4,"publicationDate":"2025-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798289","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}
Pub Date : 2025-12-12DOI: 10.1016/j.jics.2025.102343
E. Habeb , Wagdy I.A. El-Dougdoug , Mohamed Abo-Riya , Z. Elbialy , M.A. Abbas , A. Elaraby
Highly efficient corrosion inhibitors based on polyvinylpyrrolidone and its corresponding ionic liquid encoded PVPEA and IL-Br respectively were applied for mild steel (MS) protection in acidic environment. PVPEA was prepared using condensation reaction of Poly vinyl pyrrolidone (PVP) with ethanol amine (EA), while IL-Br was synthesized via quaternization reaction of the obtained PVPEA. The chemical structures of PVPEA and IL-Br were verified using FT-IR, and 1HNMR spectroscopy. PVPEA and IL-Br inhibition performance was evaluated using potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) techniques presenting their mitigation competence improved till reach 94.89 % using PDP at 300 ppm of IL-Br. PDP exhibited that, PVPEA and IL-Br functioned as a mixed-type mitigators for both anodic and cathodic reaction. Also, IL-Br altered EIS arcs with polarization resistance to higher value till touch 593.8 Ω cm2 relative that in blank solution 40.03 Ω cm2. The adsorption performance of IL-Br molecules onto MS surface was also confirmed using SEM (scanning electron microscopy), EDX (energy-dispersive X-ray spectroscopy), and XRD (X-ray diffraction). Finally, theoretical quantum approach was conducted for further insights into PVPEA and IL-Br inhibition mechanism using DFT (Density Functional Theory), MCs (Monte Carlo simulation) and MDs (Molecular Dynamic Simulation).
{"title":"Multi electrochemical and theoretical explorations of fabricated ionic liquid as mild steel corrosion mitigator in acidic solution","authors":"E. Habeb , Wagdy I.A. El-Dougdoug , Mohamed Abo-Riya , Z. Elbialy , M.A. Abbas , A. Elaraby","doi":"10.1016/j.jics.2025.102343","DOIUrl":"10.1016/j.jics.2025.102343","url":null,"abstract":"<div><div>Highly efficient corrosion inhibitors based on polyvinylpyrrolidone and its corresponding ionic liquid encoded <em>PVPEA</em> and <em>IL-Br</em> respectively were applied for mild steel (MS) protection in acidic environment. <em>PVPEA</em> was prepared using condensation reaction of Poly vinyl pyrrolidone (PVP) with ethanol amine (EA), while <em>IL-Br</em> was synthesized via quaternization reaction of the obtained <em>PVPEA</em>. The chemical structures of <em>PVPEA</em> and <em>IL-Br</em> were verified using FT-IR, and <sup>1</sup>HNMR spectroscopy. <em>PVPEA</em> and <em>IL-Br</em> inhibition performance was evaluated using potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) techniques presenting their mitigation competence improved till reach 94.89 % using PDP at 300 ppm of <em>IL-Br.</em> PDP exhibited that, <em>PVPEA</em> and <em>IL-Br</em> functioned as a mixed-type mitigators for both anodic and cathodic reaction. Also, <em>IL-Br</em> altered EIS arcs with polarization resistance to higher value till touch 593.8 Ω cm<sup>2</sup> relative that in blank solution 40.03 Ω cm<sup>2</sup>. The adsorption performance of <em>IL-Br</em> molecules onto MS surface was also confirmed using SEM (scanning electron microscopy), EDX (energy-dispersive X-ray spectroscopy), and XRD (X-ray diffraction). Finally, theoretical quantum approach was conducted for further insights into <em>PVPEA</em> and <em>IL-Br</em> inhibition mechanism using DFT (Density Functional Theory), MCs (Monte Carlo simulation) and MDs (Molecular Dynamic Simulation).</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"103 1","pages":"Article 102343"},"PeriodicalIF":3.4,"publicationDate":"2025-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145798355","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}
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