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Synthesis of Cu/Ni-based metal organic frameworks from waste PET bottles for wastewater treatment 废PET瓶合成Cu/ ni基金属有机骨架用于废水处理
IF 2.5
Results in Chemistry Pub Date : 2025-06-16 DOI: 10.1016/j.rechem.2025.102454
Cyril O. Ehi-Eromosele , Samuel O. Ajayi , Chijindu N. Nwaturuocha , Joshua O. Talabi
{"title":"Synthesis of Cu/Ni-based metal organic frameworks from waste PET bottles for wastewater treatment","authors":"Cyril O. Ehi-Eromosele ,&nbsp;Samuel O. Ajayi ,&nbsp;Chijindu N. Nwaturuocha ,&nbsp;Joshua O. Talabi","doi":"10.1016/j.rechem.2025.102454","DOIUrl":"10.1016/j.rechem.2025.102454","url":null,"abstract":"<div><div>In this study, waste polyethylene terephthalate (PET) was depolymerized into terephthalic acid (TPA) using uncatalyzed neutral hydrolysis. The TPA served as a linker source for preparing Cu/Ni-based metal-organic frameworks (MOFs) for the treatment of dye-polluted wastewater. The synthesized MOFs were characterized with TGA, XRD, FT-IR, BET, and SEM. Batch experiments were conducted on the optimal removal of methyl orange (MO) dye pollutants by the prepared Cu/Ni-based MOFs by varying the dye's initial concentration, contact time, and adsorbent dosage. Langmuir, Freundlich, and Tempkin adsorption isothermal models and adsorption kinetics models were evaluated. The maximum adsorption capacity (Q<sub>m</sub>) of Cu-MOF and Ni-MOF are 925.38 mg/g and 925.93 mg/g, respectively. The Langmuir model best described the MO adsorption on Ni-MOF while the Freundlich and Temkin model isotherm best described the MO adsorption on Cu-MOF. Both adsorbents had excellent fits to the pseudo-second-order kinetics model, with calculated equilibrium adsorption capacity (qe) values of 18.518 mg/g for Ni-MOF adsorption and 3.589 mg/g for Cu-MOF adsorption. The study not only presents a green method to synthesize MOFs but it is also provided a sustainable waste PET and wastewater management technique.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102454"},"PeriodicalIF":2.5,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144366330","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comparative extraction strategies for Adhatoda vasica: Unveiling bioactive profile via GC–MS and their scavenging potential 水仙花的比较提取策略:通过GC-MS揭示其生物活性及其清除潜力
IF 2.5
Results in Chemistry Pub Date : 2025-06-16 DOI: 10.1016/j.rechem.2025.102432
Abdul Jabbar , Shahid Iqbal , Umer Younas , Arfaa Sajid , Qaisar Manzoor , Zohaib Saeed , Anam Sajid , Awais Ahmad , Dongwhi Choi
{"title":"Comparative extraction strategies for Adhatoda vasica: Unveiling bioactive profile via GC–MS and their scavenging potential","authors":"Abdul Jabbar ,&nbsp;Shahid Iqbal ,&nbsp;Umer Younas ,&nbsp;Arfaa Sajid ,&nbsp;Qaisar Manzoor ,&nbsp;Zohaib Saeed ,&nbsp;Anam Sajid ,&nbsp;Awais Ahmad ,&nbsp;Dongwhi Choi","doi":"10.1016/j.rechem.2025.102432","DOIUrl":"10.1016/j.rechem.2025.102432","url":null,"abstract":"<div><div><em>Adhatoda vasica (L.) Nees</em> holds prominence as a medicinal plant in Unani and Ayurvedic traditions. This study evaluates conventional versus modern extraction processes for isolating bioactive constituents from <em>Adhatoda vasica</em> leaves (AVL), using soxhlet extraction (SE), cold maceration (CM), microwave assisted extraction (MAE), and ultrasound assisted extraction (UAE) techniques and evaluate their scavenging potential. The maximum extraction yield (34.56 %) was achieved using MAE, followed by UAE, SE, and CM. The radical scavenging potential of AVL bioactive compounds was evaluated using 2,2-Diphenyl-1-picrylhydrazyl (DPPH), ferric reducing antioxidant power (FRAP), iron chelating (ICS), and 2,2′-Azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS) assays. Results indicated that DPPH and ABTS showed 38.45 ± 1.87 % and 76.19 ± 0.98 % inhibition, respectively. The reducing power capacity was observed as 461.56 ± 1.90 mmol AAE/10 g, while iron chelating activity was 65.3 ± 1.76 μg Na₂EDTA/10 g. The MAE fraction exhibited the highest contents of flavonoids (46.21 ± 1.96 μg ECE/g), phenolics (55.69 ± 1.54 mg GAE/g), tannins (5.77 ± 1.57 mg TAE/g), and ascorbic acid (36.4 ± 1.54 mg AA/100 g). Due to highest scavenging potential chemical profiling of MAE fraction was performed using gas chromatography–mass spectrometry (GC–MS) and high-performance liquid chromatography (HPLC). GC–MS analysis without derivatization identified fourteen compounds, while derivatization with <em>N</em>,<em>O</em>-bis(trimethylsilyl) trifluoro acetamide revealed twelve additional compounds; n-butanol and ethanol fractions exhibited two and four compounds, respectively. HPLC analysis confirmed the presence of major phytochemicals including quercetin, gallic acid, syringic acid, and vitamin C. The results exhibit that AVL are abundant with phenolic compounds, and microwave-assisted extraction are highly effective in maximizing the yield of bioactive components. Due to their potent radical scavenging properties, these bioactives hold significant potential for use in the food, pharmaceutical, and cosmetic industries.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102432"},"PeriodicalIF":2.5,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computational-aided understanding of metabolic mechanism: A case study 代谢机制的计算辅助理解:一个案例研究
IF 2.5
Results in Chemistry Pub Date : 2025-06-16 DOI: 10.1016/j.rechem.2025.102453
Zi-Xuan Wang , Ming-Yu Bai , Xing-Feng Ni , Qian Liu , Nuo Qiao , Meng-Yuan Zhang , Jin Yang , Qing-Qing Li , Ning Huang , Meng Sun , Zong-Hao Zhao , Ning Ding , Yan-Cheng Yu , Xiao-Long Wang , Shan-Liang Sun , Chen-Xiao Shan , Nian-Guang Li , Zhi-Hao Shi
{"title":"Computational-aided understanding of metabolic mechanism: A case study","authors":"Zi-Xuan Wang ,&nbsp;Ming-Yu Bai ,&nbsp;Xing-Feng Ni ,&nbsp;Qian Liu ,&nbsp;Nuo Qiao ,&nbsp;Meng-Yuan Zhang ,&nbsp;Jin Yang ,&nbsp;Qing-Qing Li ,&nbsp;Ning Huang ,&nbsp;Meng Sun ,&nbsp;Zong-Hao Zhao ,&nbsp;Ning Ding ,&nbsp;Yan-Cheng Yu ,&nbsp;Xiao-Long Wang ,&nbsp;Shan-Liang Sun ,&nbsp;Chen-Xiao Shan ,&nbsp;Nian-Guang Li ,&nbsp;Zhi-Hao Shi","doi":"10.1016/j.rechem.2025.102453","DOIUrl":"10.1016/j.rechem.2025.102453","url":null,"abstract":"<div><div>This study presents an innovative computational method, combined with experimental validation, to predict and elucidate the metabolic pathways of <strong>SILA-123</strong>, a novel FLT3 inhibitor. Using UFLC/Q-TOF MS, we identified 21 metabolites generated through key reactions (oxidation, reduction, hydrolysis, cleavage, deamination, and glucuronidation). Advanced computational techniques were applied to identify key metabolic enzymes, with results confirmed experimentally. Our findings represent a significant advancement in the field of metabolic prediction. By integrating computational methods with experimental data, we have established a robust framework that can be applied to other therapeutic compounds. This approach not only enhances our understanding of <strong>SILA-123</strong>'s metabolic pathways but also provides a novel strategy for guiding metabolic prediction.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102453"},"PeriodicalIF":2.5,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313278","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Bio-based graphene-coated Co@CS catalysts are used to selectively hydrogenate nitriles to prepare primary amines via flow synthesis under mild conditions 采用生物基石墨烯包覆Co@CS催化剂,在温和条件下对腈进行选择性加氢制备伯胺
IF 2.5
Results in Chemistry Pub Date : 2025-06-14 DOI: 10.1016/j.rechem.2025.102452
Siyi Mi , Jianguo Liu
{"title":"Bio-based graphene-coated Co@CS catalysts are used to selectively hydrogenate nitriles to prepare primary amines via flow synthesis under mild conditions","authors":"Siyi Mi ,&nbsp;Jianguo Liu","doi":"10.1016/j.rechem.2025.102452","DOIUrl":"10.1016/j.rechem.2025.102452","url":null,"abstract":"<div><div>Amines are basic components of bioactive compounds, natural products, drugs, and functional materials. Catalytic hydrogenation of nitrile compounds to corresponding amines is a green and efficient production method. Compared with heterogenous metal catalyzed batch reactions in high pressure of hydrogen, the flow synthesis method using heterogeneous metal catalysts can achieve higher catalyst efficiency and productivity, as well as much safer practical application. Moreover, the development of multiple utilizations of sustainable biomass materials especially in developing biobased materials for catalysts is highly demanding. So in this work, advanced flow synthesis methodology was used to prepare primary amines via bio-based chitosan Co@CS heterogeneous catalyst through the catalytic hydrogenation of nitrile. The effects of temperature, pressure, ammonia concentration, and liquid flow rate on the flow reaction were investigated. Under the optimal reaction conditions, the benzonitrile (BN) conversion rate was greater than 99 %, and the selectivity of benzylamine exceeded 99 %. The synthesized graphene-encapsulated Co-based catalyst with chitosan as the carrier material was tested for a long time to verify the stability of the Co@CS catalyst. The substrate expansion experiments of various aromatic nitriles gave satisfactory primary amine yields. Due to its exceptional mass and heat transport properties, the H-Flow system offers an efficient route for the large-scale synthesis of primary amines from biomass platform compounds in industrial production. This study provides new ideas and references for preparing highly selective primary amines by industrial-scale hydrogenation of nitrile compounds.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102452"},"PeriodicalIF":2.5,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144366335","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electrochemical synthesis of poly 4, 4′-methylenedianiline /graphene oxide composite by in situ method as sensitive and selective sensor of thioanisole 电化学原位合成聚4,4′-亚甲苯胺/氧化石墨烯复合材料作为硫代苯甲醚敏感和选择性传感器
IF 2.5
Results in Chemistry Pub Date : 2025-06-13 DOI: 10.1016/j.rechem.2025.102451
Esmail Mohseni , Abdolrasoul Rahmani , Ali Kazemi , Zahra Hamdi
{"title":"Electrochemical synthesis of poly 4, 4′-methylenedianiline /graphene oxide composite by in situ method as sensitive and selective sensor of thioanisole","authors":"Esmail Mohseni ,&nbsp;Abdolrasoul Rahmani ,&nbsp;Ali Kazemi ,&nbsp;Zahra Hamdi","doi":"10.1016/j.rechem.2025.102451","DOIUrl":"10.1016/j.rechem.2025.102451","url":null,"abstract":"<div><h3>Background</h3><div>Sulfur compounds with undesirable properties present in oil and petroleum products have become a global concern, prompting scientists to conduct research into the identification and removal of these compounds.</div></div><div><h3>Methods</h3><div>A voltammetric sensor based on a poly4.4′-methylenedianiline /graphene oxide electrode (PMDA/GO) has been developed for the sensitive and selective detection of thioanisole. The electrosynthesis of the polymer composite was performed by in situ method. No crosslinker was used for polymer synthesis. Non-covalent bonding such as π-π stacking effect between PMDA/GO and thioanisole, made the compact imprinted polymer and imprinted sites.Poly (4.4′-methylenedianiline)/graphene oxide were characterized by Field emission scanning electron microscopy, UV–Vis spectroscopy, Thermogravimetric analysis, Differential thermal analysis and differential scanning calorimetry. By Cyclic voltammetry was also found that the poly PMDA/GO exhibit good specific detection of thioanisol when used as molecular imprinted polymer (MIP) electrodes.</div></div><div><h3>Significant findings</h3><div>The obtained cyclic voltammograms of the MIP electrode showed one irreversible anodic peak at ∼1.5 V. The square wave cathodic current exhibits a linear response to thioanisol over a concentration range of 50(mg L<sup>−1</sup>) to 200(mg L<sup>−1</sup>) with a correlation coefficient (R<sup>2</sup>) of 0.979, a detection limit (LOD) 7 mg L<sup>−1</sup> and a quantification limit (LOQ) 26 mg L<sup>−1</sup>. The proposed method for thioanisole detection shows that the imprinted sensor exhibits improved sensitivity to thioanisole compared to a non-imprinted polymer (NIP).</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102451"},"PeriodicalIF":2.5,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330155","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Coumarin derivatives as potential anticancer agents: Synthesis, antiproliferative activity, apoptosis, and molecular docking studies 香豆素衍生物作为潜在的抗癌药物:合成、抗增殖活性、细胞凋亡和分子对接研究
IF 2.5
Results in Chemistry Pub Date : 2025-06-12 DOI: 10.1016/j.rechem.2025.102442
Mahsa Toolabi , Alireza Basiri , Farhad Dorostkar Yaghouti , Mehdi Safdarian , Adileh Ayati , Ayyub Mojaddami
{"title":"Coumarin derivatives as potential anticancer agents: Synthesis, antiproliferative activity, apoptosis, and molecular docking studies","authors":"Mahsa Toolabi ,&nbsp;Alireza Basiri ,&nbsp;Farhad Dorostkar Yaghouti ,&nbsp;Mehdi Safdarian ,&nbsp;Adileh Ayati ,&nbsp;Ayyub Mojaddami","doi":"10.1016/j.rechem.2025.102442","DOIUrl":"10.1016/j.rechem.2025.102442","url":null,"abstract":"<div><div>This study presents the synthesis of a series of coumarin derivatives <em>via</em> efficient Ugi synthesis reactions, aimed at exploring their anti-proliferative properties. Out of the twelve synthesized derivatives, most exhibited significant anti-proliferative activity with minimal cytotoxic effects on normal MCF12A cells. Notably, compound 5i showed exceptional activity, achieving IC50 values of 17.69, 19.87, and 30.39 μM against HeLa, MCF-7, and A549 cell lines, respectively, comparable to Doxorubicin. Apoptosis assays revealed a pronounced dose-dependent effect, with apoptosis rates increasing to 22.75 % at 10 μM and 83.50 % at 40 μM. Additionally, molecular docking studies confirmed the compound's strong inhibitory potential against the anti-apoptotic Bcl-2 protein. These results highlight the promising role of compound 5i as an anticancer agent, warranting further exploration in therapeutic applications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102442"},"PeriodicalIF":2.5,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
TiO2 material loaded on LDH/MIL-101(Fe) is doped with La and Fe to effectively remove pyridine: “Performance and mechanism” 负载在LDH/MIL-101(Fe)上的TiO2材料掺杂La和Fe有效去除吡啶:“性能与机理”
IF 2.5
Results in Chemistry Pub Date : 2025-06-12 DOI: 10.1016/j.rechem.2025.102425
Wei Zhang , Ku Yu , Wang Aihe
{"title":"TiO2 material loaded on LDH/MIL-101(Fe) is doped with La and Fe to effectively remove pyridine: “Performance and mechanism”","authors":"Wei Zhang ,&nbsp;Ku Yu ,&nbsp;Wang Aihe","doi":"10.1016/j.rechem.2025.102425","DOIUrl":"10.1016/j.rechem.2025.102425","url":null,"abstract":"<div><div>In this study, pyridine-a representative nitrogen-containing heterrocylic contaminant in coal chemical wastewater-was targeted for photocatalytic degradation. We developed a novel ternary composite photocatalyst through the in-situ integration of layered double hydroxide (LDH) and iron-based metal-organic framework (MIL-101(Fe)) with lanthanum‑iron co-doped TiO<sub>2</sub> via hydrothermal synthesis. These contaminants are characterized by high environmental persistence, low biodegradability, and potential teratogenic/carcinogenic risks. The synthesized LDH/MIL-101(Fe)/La-Fe-TiO<sub>2</sub> composite was systematically characterized using scanning electron microscopy (SEM), UV–Vis diffuse reflectance spectroscopy (DRS), X-ray photoelectron spectroscopy (XPS), and Brunauer-Emmett-Teller (BET) analysis. Key findings revealed that: (1) The composite architecture achieves an exceptional specific surface area of 168.96 m<sup>2</sup>/g through synergistic LDH/MIL-101(Fe) integration; (2) La–Fe co-doping effectively extends the photoresponse threshold of TiO<sub>2</sub> to the visible-light region. Under optimized conditions (25 °C, 300 rpm agitation, 400 W irradiation), the system achieved 96.1 % pyridine degradation (initial concentration: 100 mg/L) within 4 h, following pseudo-first-order kinetics (R<sup>2</sup> = 0.99). Remarkably, the catalyst maintained 94.5 % efficiency after five consecutive cycles, demonstrating superior stability. Mechanistic investigations combining GC–MS analysis, electron paramagnetic resonance (EPR) detection, and radical quenching tests identified the reactive species activity sequence as <span><math><mo>∙</mo><msup><mi>h</mi><mo>+</mo></msup></math></span> &gt;<span><math><mo>∙</mo><mi>OH</mi></math></span>&gt; <img><span><math><msubsup><mi>O</mi><mn>2</mn><mo>−</mo></msubsup></math></span>, ultimately elucidating the complete pyridine mineralization pathway.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102425"},"PeriodicalIF":2.5,"publicationDate":"2025-06-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144471241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Laser and electric-field driven hydrogen generation from methanol vapor 激光和电场驱动甲醇蒸汽制氢
IF 2.5
Results in Chemistry Pub Date : 2025-06-11 DOI: 10.1016/j.rechem.2025.102449
P. Wiewiórski , W. Mista , R. Tomala , M. Stefanski , T. Zhou , L. Zhang , W. Jones , W. Strek
{"title":"Laser and electric-field driven hydrogen generation from methanol vapor","authors":"P. Wiewiórski ,&nbsp;W. Mista ,&nbsp;R. Tomala ,&nbsp;M. Stefanski ,&nbsp;T. Zhou ,&nbsp;L. Zhang ,&nbsp;W. Jones ,&nbsp;W. Strek","doi":"10.1016/j.rechem.2025.102449","DOIUrl":"10.1016/j.rechem.2025.102449","url":null,"abstract":"<div><div>The generation of hydrogen from methanol vapor was investigated under the simultaneous laser induced and electric-field ionization of methanol vapor using graphene aerogel as electrode and optical target for ejection of hot electrons. It was observed that the process of methanol conversion to hydrogen was significantly enhanced, reaching almost 90 % efficiency. The process occurred without CO<sub>2</sub> and with low CH<sub>4</sub> emissions.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102449"},"PeriodicalIF":2.5,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144261573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Removal and degradation of sunset yellow by Fe (ӀӀ)-modified vermiculite 铁(ӀӀ)改性蛭石去除和降解日落黄
IF 2.5
Results in Chemistry Pub Date : 2025-06-11 DOI: 10.1016/j.rechem.2025.102408
Habib Abbasi , Esmail Mohseni , Zeinab Habibi
{"title":"Removal and degradation of sunset yellow by Fe (ӀӀ)-modified vermiculite","authors":"Habib Abbasi ,&nbsp;Esmail Mohseni ,&nbsp;Zeinab Habibi","doi":"10.1016/j.rechem.2025.102408","DOIUrl":"10.1016/j.rechem.2025.102408","url":null,"abstract":"<div><div>This study investigates the degradation and removal of sunset yellow from simulated wastewater using oxidation and adsorption methods. A composite of vermiculite/iron oxide was synthesized via the co-precipitation method and utilized to activate peroxymonosulfate (PMO) for the degradation and removal of sunset yellow. The response surface method (RSM), based on the central composite design (CCD), was employed to optimize the effects of independent factors and their interactions on sunset yellow color removal. The maximum removal efficiency, exceeding 78.69 %, was achieved at a pH of 4, sunset yellow concentration of 30 mg/L, persulfate oxidant dose of 75 mM, vermiculite/iron oxide composite dose of 3 g/L, and a reaction time of 20 min. The removal process of sunset yellow was enhanced with increasing temperature. The presence of chloride, nitrate, and carbonate reduced the degradation efficiency of sunset yellow by reacting with the main radicals. The proposed PMO activation mechanism indicated that SO<sub>4</sub><sup>•-</sup> plays a pivotal role in the degradation removal. Toxicity tests conducted with <em>Daphnia pulex</em> revealed that the treated effluent necessitated further catalytic treatment and improved stabilization due to the presence of Fe ions and intermediates.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102408"},"PeriodicalIF":2.5,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322248","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Identification of potential dual α-amylase and α-glucosidase inhibitory peptides from Humulus scandens through multi-step virtual screening, molecular docking, ligand efficiency analysis, and molecular dynamics simulation 通过多步虚拟筛选、分子对接、配体效率分析和分子动力学模拟,鉴定葎草中潜在的α-淀粉酶和α-葡萄糖苷酶双抑制肽
IF 2.5
Results in Chemistry Pub Date : 2025-06-11 DOI: 10.1016/j.rechem.2025.102448
De Xin Dang , Shi Qi Xu , Desheng Li , Huan Wang , Xinhua Xia , Shaoyong Xu
{"title":"Identification of potential dual α-amylase and α-glucosidase inhibitory peptides from Humulus scandens through multi-step virtual screening, molecular docking, ligand efficiency analysis, and molecular dynamics simulation","authors":"De Xin Dang ,&nbsp;Shi Qi Xu ,&nbsp;Desheng Li ,&nbsp;Huan Wang ,&nbsp;Xinhua Xia ,&nbsp;Shaoyong Xu","doi":"10.1016/j.rechem.2025.102448","DOIUrl":"10.1016/j.rechem.2025.102448","url":null,"abstract":"<div><div>This study systematically identified and evaluated dual inhibitory peptides from <em>Humulus scandens</em> (HS) with potential inhibitory effects on α-glucosidase and α-amylase through virtual enzymolysis, bioactivity prediction, molecular docking, ligand efficiency analysis, and molecular dynamics simulations. A total of 2499 peptides were initially generated, among which 42 were predicted to possess biological activity. ADMET analysis filtered these to 20 non-toxic candidates, and 10 peptides were selected based on LibDock scores for further molecular docking. Using acarbose as a control and filtering by CDOCKER interaction energy, 6 peptides with strong binding affinity were identified. Among them, YPW exhibited the highest inhibitory potential, outperforming acarbose in binding affinities and per-atom binding efficiency. Molecular docking analysis showed that YPW established stable interactions with α-glucosidase and α-amylase through hydrogen bonds, hydrophobic interactions, van der Waals forces, and electrostatic forces. In contrast to acarbose, which lacked electrostatic interactions with the enzymes, the inclusion of such interactions in YPW may contribute to their enhanced inhibitory effects. Molecular dynamics simulations further supported the stability of YPW-enzyme complexes, with root mean square deviation and root mean square fluctuation values lower than those of acarbose-bound complexes. These results suggest that YPW is promising natural dual inhibitors of α-glucosidase and α-amylase derived from HS.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"16 ","pages":"Article 102448"},"PeriodicalIF":2.5,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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