Journal of the Indian Chemical Society最新文献_第4页

Study of the kinetics of cadmium cementation in the presence of flocculants based on polyacrylamide 聚丙烯酰胺絮凝剂存在下镉胶凝动力学研究

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-06 DOI: 10.1016/j.jics.2025.101832

E. Ageenko, A. Kolesnikov, D. Pavlovsky, V. Savitskaya

{"title":"Study of the kinetics of cadmium cementation in the presence of flocculants based on polyacrylamide","authors":"E. Ageenko, A. Kolesnikov, D. Pavlovsky, V. Savitskaya","doi":"10.1016/j.jics.2025.101832","DOIUrl":"10.1016/j.jics.2025.101832","url":null,"abstract":"<div><div>The reduction of cadmium ions from aqueous solutions was carried out with zinc powder, particle size from 63 to 200 μm. In a number of experiments, the effect of flocculants based on polyacrylamide on the process of cadmium cementation was tested. The process was carried out in the temperature range from 30 to 50 °C with continuous stirring at a speed of 200 rpm with an overhead stirrer. Kinetic curves were plotted using a cadmium selective electrode. It has been shown that increasing the reaction temperature has a positive effect on cementation. The effect of the concentration of flocculants on the duration of the initial section of the kinetic curves was studied; the additives have the greatest effect at a concentration of 0.07 g/l. The introduction of a flocculant into the electrolyte in an amount of 0.07 g/l reduced the degree of cadmium cementation. The data obtained made it possible to calculate the apparent activation energies and the reaction mode coefficient. The addition of a flocculant affects the morphology of the reaction products and the consumption of zinc powder.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101832"},"PeriodicalIF":3.2,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242986","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}

引用次数: 0

Design and synthesis of di(o-chlorobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex and their crystal structure, comparative spectral analysis, and anticancer, cytotoxicity activity analysis 二（邻氯苯）（二溴）（1,10 -菲罗啉）锡（IV）配合物的设计合成及其晶体结构，比较光谱分析，以及抗癌、细胞毒性活性分析

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-06 DOI: 10.1016/j.jics.2025.101825

T. Sankar Ganesan , Natarajan Elangovan , S. Chandrasekar , Natarajan Arumugam , Abdulrahman I. Almansour , Madhappan Santhamoorthy

{"title":"Design and synthesis of di(o-chlorobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex and their crystal structure, comparative spectral analysis, and anticancer, cytotoxicity activity analysis","authors":"T. Sankar Ganesan , Natarajan Elangovan , S. Chandrasekar , Natarajan Arumugam , Abdulrahman I. Almansour , Madhappan Santhamoorthy","doi":"10.1016/j.jics.2025.101825","DOIUrl":"10.1016/j.jics.2025.101825","url":null,"abstract":"<div><div>Through the effective synthesis of di(<em>m</em>-methyl benzyl)tin bromide and di(<em>o</em>-chlorobenzyl) tin dichloride, a novel di(<em>o</em>-chlorobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex (SA2) has been successfully synthesized. Single crystal X-ray diffraction (SC XRD), nuclear magnetic resonance (NMR), and <sup>119</sup>Sn NMR were used to identify the synthesized compound structure. The theoretical comparison of the synthesized tin complex SA2 agrees well with the theoretically determined computational data. According to the SC XRD analysis, the synthesized SA2 complex consists of two nitrogen (N) atoms and two bromide (Br) atoms located in an equatorial position, an axial position for the B atoms linked to two methyl (CH<sub>2</sub>) carbon atoms, and Sn present in a central position. It has been found that the strong binding interaction between the Sn–CH and Sn–N bonds, with Sn–Br having a calculated distance to be about 2.68 Å and 2.67 Å, and Sn–N having a distance of 2.32 Å and 2.34 Å, respectively. The functional group investigations have been determined in the experimental and theoretical models using the FTIR and Raman spectroscopy analyses, respectively. The frontier molecular orbital (FMO) study evidenced that the HOMO and LUMO band gap value of about 0.12 eV. The molecular electrostatic potential (MEP) analysis results validate the locations of electrophilic and nucleophilic attacks. The <em>in vitro</em> anticancer study and cytotoxicity experimental results suggested that the compound SA2 has potential anticancer activity against HeLa and Vero cell lines than the tested control anticancer drug, such as <em>cis</em>platin.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101825"},"PeriodicalIF":3.2,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242987","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}

引用次数: 0

Eco-inspired imidazolium lignin-based ionic liquids for iron corrosion Inhibition: An integrated theoretical perspective 生态启发的咪唑木质素离子液体对铁的缓蚀：一个综合的理论观点

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-06 DOI: 10.1016/j.jics.2025.101833

Hassane Lgaz , Mouslim Messali , Han-seung Lee

{"title":"Eco-inspired imidazolium lignin-based ionic liquids for iron corrosion Inhibition: An integrated theoretical perspective","authors":"Hassane Lgaz , Mouslim Messali , Han-seung Lee","doi":"10.1016/j.jics.2025.101833","DOIUrl":"10.1016/j.jics.2025.101833","url":null,"abstract":"<div><div>Developing environmentally benign corrosion inhibitors for iron remains pivotal for both industrial efficiency and environmental sustainability. Herein, a multiscale computational approach was employed to evaluate the corrosion inhibition properties of three lignin-based ionic liquids on iron. By integrating density functional theory (DFT), Conductor-like Screening Model for Real Solvents (COSMO-RS), molecular dynamics (MD), and Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) simulations, a comprehensive view of the electronic, solvation, and interfacial properties of 3-Ethyl-1-methyl-1H-imidazole-3-ium gallate (GAL-IL), syringate (SYR-IL), and vanillate (VAN-IL) was accomplished. DFT results revealed that SYR-IL features a narrower energy gap (2.86 eV) and higher electron affinity (1.76 eV) than its counterparts, suggesting enhanced reactivity. COSMO-RS analyses highlighted robust hydrogen-bond acceptor regions around the carboxylate moieties, contributing to favorable solvation. Molecular dynamics simulations depicted stable interfacial arrangements of the ILs in water, supporting surface coverage and reduced metal exposure. SCC-DFTB calculations confirmed strong chemisorption, with SYR-IL exhibiting the most negative adsorption energy (−3.66 eV) due to its multiple Fe–O and Fe–C bonds. These findings collectively underscore the potential of structurally tailored lignin-based ionic liquids to form protective, electron-rich barriers on iron surfaces, paving the way for environmentally benign, high-performance corrosion inhibitors.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101833"},"PeriodicalIF":3.2,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144290866","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}

引用次数: 0

Integrated sustainable enzymatic hydrolysis and fermentation pathways for enhanced PHA synthesis from oil palm fronds biomass 综合可持续酶解和发酵途径提高油棕叶生物量合成PHA

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-06 DOI: 10.1016/j.jics.2025.101815

Nurul Hidayah Abdullah , Haziqah Auni Muhamad Sabir , Noridah Binti Osman

{"title":"Integrated sustainable enzymatic hydrolysis and fermentation pathways for enhanced PHA synthesis from oil palm fronds biomass","authors":"Nurul Hidayah Abdullah , Haziqah Auni Muhamad Sabir , Noridah Binti Osman","doi":"10.1016/j.jics.2025.101815","DOIUrl":"10.1016/j.jics.2025.101815","url":null,"abstract":"<div><div>This study aims to fine-tune the combination of pretreatment, enzymatic hydrolysis, and fermentation to improve the conversion of oil palm fronds (OPF) into polyhydroxyalkanoates (PHA). It is based on the premise that optimising the sequential stages of pretreatment, enzymatic hydrolysis, and microbial fermentation will enhance cellulose accessibility, glucose release, and PHA production from oil palm fronds, providing an efficient and economically viable alternative to non-biodegradable, petroleum-based plastics. The objectives are to investigate the effects of alkaline and bleaching pretreatments on lignin removal and cellulose-enrichment, to assess enzymatic hydrolysis efficiency under optimized conditions, and to compare the PHA production potential of <em>Bacillus cereus</em> and <em>Escherichia coli</em> using OPF-derived hydrolysates. OPF was pretreated at 40, 80, and 120 °C for 2, 4, and 6 h. The optimal condition, 120 °C for 4 h, yielded 89.07 % enriched cellulose and reduced lignin to 6.43 %. Enzymatic hydrolysis using <em>Aspergillus niger</em> cellulase for 48 h released 36.23 g/L of glucose. Fermentation results showed that <em>Bacillus cereus</em> produced the highest PHA yield of 54.46 % after four days. FTIR confirmed the presence of ester carbonyl groups characteristic of PHA, while UV–Vis and HPLC analyses were used to monitor lignin removal and glucose concentration. These findings demonstrate the feasibility of an integrated bioprocess for PHA production from OPF, with a clear interdependence between pretreatment severity, enzymatic efficiency, and microbial performance. This work supports the advancement of circular bioeconomy strategies and highlights OPF as a sustainable resource for bioplastic production with strong economic and environmental potential.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101815"},"PeriodicalIF":3.2,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242991","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}

引用次数: 0

Effect of hybrid surfactants assisted graphene-water-propylene glycol based nanofluids with enhanced stability and thermal conductivity for heat transfer application 杂化表面活性剂对石墨烯-水-丙二醇基纳米流体稳定性和导热性的影响

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-06 DOI: 10.1016/j.jics.2025.101823

Ye Zar Ni Htwe, Hussin Mamat

{"title":"Effect of hybrid surfactants assisted graphene-water-propylene glycol based nanofluids with enhanced stability and thermal conductivity for heat transfer application","authors":"Ye Zar Ni Htwe, Hussin Mamat","doi":"10.1016/j.jics.2025.101823","DOIUrl":"10.1016/j.jics.2025.101823","url":null,"abstract":"<div><div>This study aims to prepare and enhance stability and thermal conductivity properties of graphene nanofluid by using hybrid surfactants such as sodium dodecylbenzene sulfonate (SDSB) and gum Arabic (GA) in deionized water/propylene glycol (DI/PEG) as a base fluid. Effect of different concentrations amounts of graphene (0.01, 0.03, 0.05, and 0.1) vol% and different ratio of DI:PEG (30:0, 20:10, 15:15, 10:20, and 0:30) on stability and thermal conductivity properties of nanofluid were investigated. Moreover, effect of different hybrid SDBS:GA surfactants ratio (0.1:0, 0.09:0.01, 0.07:0.03, 0.05:0.05, 0.03:0.07, 0.01:0.09, 0:0.1) on the performance of graphene nanofluid was also studied. From results, thermal conductivity of graphene nanofluids increases with increases of graphene volume concentration. Higher stability was observed in the higher ratio of PEG. However, higher thermal conductivity was observed in 20:10 ratio of DI:PEG as a base fluid. Thermal conductivity of hybrid surfactants is 70.21 % higher than single SDBS and 69.56 % higher than single GA surfactants. Maximum thermal conductivity enhancement of 283 % at hybrid surfactants ratio (0.05:0.05) for graphene nanofluid in DI: PEG base fluid. Enhanced stability and thermal conductivity properties of graphene using these hybrid surfactants could be used as an alternative heat transfer for electronic device cooling system.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101823"},"PeriodicalIF":3.2,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242988","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}

引用次数: 0

Fabrication of crosslinked Silver and Zinc Oxide nanosheet and their potential for agricultural applications 交联氧化银和氧化锌纳米片的制备及其农业应用潜力

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-06 DOI: 10.1016/j.jics.2025.101796

G.B. Narula , P. Baweja , K. Soni , N. Ghai , Savina , A. Kumari , Isha , Nidhi , Kanishka

{"title":"Fabrication of crosslinked Silver and Zinc Oxide nanosheet and their potential for agricultural applications","authors":"G.B. Narula , P. Baweja , K. Soni , N. Ghai , Savina , A. Kumari , Isha , Nidhi , Kanishka","doi":"10.1016/j.jics.2025.101796","DOIUrl":"10.1016/j.jics.2025.101796","url":null,"abstract":"<div><div>India is an agriculture based country where the agriculture sector contributes about 30 percent of the total GDP. Due to increasing population there is more demand for higher agricultural yields. This has led to an increase in the use of fertilizers and various potentially harmful chemicals in farming practices. With the aim of satisfying farmers' need for improved yields and addressing food security challenges with existing resources, we have pursued a modern and sustainable approach by integrating nanotechnology. In the present work chitosan based nanosheets (NSs) have been synthesized using an environment friendly green synthesis approach. The chitosan based silver and zinc oxide NS has been synthesized, using the extract of husk of almond <em>(Prunus amygdalus</em>) and walnut <em>(Juglans regia</em>). The NSs synthesized has been characterized and their effect on seedling germination of <em>Vigna radiata</em> (Mung bean) under different experimental conditions has been studied. The experiments have been performed under normal room temperature both in soil and hydroponics has been studied.</div><div>Seeds treated with NSs showed better germination and better growth in comparison to normal seeds. The promising effects of NSs open avenues for the use of Nanoparticles/sheets in the agriculture sector. The use of NSs/NPs can prove as an easy and eco-friendly way towards sustainable agriculture.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101796"},"PeriodicalIF":3.2,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144330554","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}

引用次数: 0

Tailoring dopant concentrations in bismuth oxide nanoparticles for enhanced solar-driven photocatalytic wastewater remediation 调整氧化铋纳米颗粒中掺杂剂浓度以增强太阳能驱动的光催化废水修复

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-04 DOI: 10.1016/j.jics.2025.101821

Fatmemah H. Alkallas , Amira Ben Gouider Trabelsi , Ibrahim M. Sharaf , Abdelaziz M. Aboraia

{"title":"Tailoring dopant concentrations in bismuth oxide nanoparticles for enhanced solar-driven photocatalytic wastewater remediation","authors":"Fatmemah H. Alkallas , Amira Ben Gouider Trabelsi , Ibrahim M. Sharaf , Abdelaziz M. Aboraia","doi":"10.1016/j.jics.2025.101821","DOIUrl":"10.1016/j.jics.2025.101821","url":null,"abstract":"<div><div>Pure and Mn-doped bismuth oxide (Bi<sub>2</sub>O<sub>3</sub>:Mn) nanoparticles were prepared by the low-temperature solution combustion method with urea as fuel, followed by calcination at 600 °C. The Bi<sub>2</sub>O<sub>3</sub> was analyzed using X-ray diffraction method to find out the tetragonal phase of single Bi<sub>2</sub>O<sub>3</sub> and no impurity, but UV–Vis spectroscopy indicates a hypsochromic (blue) shift in the absorption edge to 341 from 354 when doped with Mn. Bandgap decreased from 3.63 eV (Bi<sub>2</sub>O<sub>3</sub>) to 3.5 eV (Mn-doped), which means improved visible-light absorption through Mn-induced defect states. Application of simulated sunlight led to the photocatalytic degradation of methylene blue (MB), over which its Mn-doped Bi<sub>2</sub>O<sub>3</sub> sample attained the MB removal of 96 % within 2 h, whereas undoped Bi<sub>2</sub>O<sub>3</sub> (73 % degradation). This enhancement is due to the fact that Mn participates in the suppression of electron-hole recombination and the facilitation of charge separation, confirmed by decreased photoluminescence intensity and increased rate of reaction. Morphological studies (SEM) proved the uniformity of the nanoparticles, whilst the EDAX confirmed the incorporation of Mn. Such findings show that Mn doping is a good way of fine-tuning Bi<sub>2</sub>O<sub>3</sub> to a structure that is more suitable for use in environmental remediation. The scalable synthesis technique and enhanced photocatalytic activity of Mn-doped Bi<sub>2</sub>O<sub>3</sub> NPs make them a potential material for dye-contaminated wastewater remediation using natural sunlight, overcoming the key issues of sustainable pollution abatement and photocatalysis-driven chemical processes.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101821"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144242990","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}

引用次数: 0

Synergistic effects in the thermal conversion of sawdust-pine needles biomass blend: A comprehensive kinetic approach 木屑-松针生物质混合物热转化的协同效应：综合动力学方法

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-04 DOI: 10.1016/j.jics.2025.101828

Rishabh Didel, Basheshwer Prasad

{"title":"Synergistic effects in the thermal conversion of sawdust-pine needles biomass blend: A comprehensive kinetic approach","authors":"Rishabh Didel, Basheshwer Prasad","doi":"10.1016/j.jics.2025.101828","DOIUrl":"10.1016/j.jics.2025.101828","url":null,"abstract":"<div><div>Biomass utilization for renewable energy is gaining attention for mitigating climate change and reducing fossil fuel dependence. However, limited knowledge exists on the pyrolysis behavior and kinetics of biomass blends. This study assesses the thermal degradation behaviour and kinetic characteristics of biomass blend (BB) of sawdust (S) and pine needles (PN). Under nitrogen atmosphere, experiments were conducted at four different heating rates (10, 50, 75, and 100 °C min<sup>−1</sup>), with TG-DTG curves revealing that increasing heating rates shift curves towards higher temperatures with increased peak heights. One model-fitting method (Coats-Redfern) and four model-free method (Starink, Friedman, Ozawa-Flynn-Wall, and Kissinger-Akahira-Sunose), are simultaneously used to undertake comprehensive kinetic and thermodynamic evaluations. The study overcame the challenge of reaction mechanism identification through application of Criado analysis using Z-master plots, revealing distinct reaction mechanisms at different conversion stages. At lower conversions (α ≤ 0.5), the BB follows a second-order reaction model (F2), while at higher conversions (α > 0.5), it exhibits nucleation-growth processes (A3/A4), demonstrating genuine synergistic effects rather than simple additive behavior. According to the model-free approaches, the average activation energies were 159.27, 170.25, 160.95, and 158.99 kJ mol<sup>−1</sup>, respectively. A pronounced synergistic effect was observed in the BB, exhibiting a markedly higher experimental conversion rate (1.7 at α = 0.7) than the individual components. This showcases the enhanced reactivity arising from cross-catalytic interactions by alkali and alkaline earth metals present in sawdust and pine needles. Such synergy suggests improved thermal decomposition behavior of biomass blend.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101828"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144297601","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}

引用次数: 0

Electro-Fenton process: A sustainable reagent for selective oxidation of benzyl alcohol 电fenton法：一种可持续的苯甲醇选择性氧化试剂

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-04 DOI: 10.1016/j.jics.2025.101822

R. Lincy Sophia , R. Jagatheesan , C. Christopher , M.S. Selvakumar

引用次数: 0

A drug repurposing-based investigation of USFDA-approved anticancer drugs towards dipeptidyl-peptidase 4 (DPP4) receptor inhibition: An in silico and in vitro investigation to treat diabetes and associated conditions 美国fda批准的抗癌药物对二肽基肽酶4 （DPP4）受体抑制的药物再利用研究：一项治疗糖尿病及相关疾病的计算机和体外研究

IF 3.2 4区化学

Journal of the Indian Chemical Society Pub Date : 2025-06-04 DOI: 10.1016/j.jics.2025.101826

Nemat Ali , Umesh Prasad Yadav , Yogita Tyagi , M. Arockia Babu , Mohammad Khalid Parvez , Mohammed S. Al-Dosari , Thakur Gurjeet Singh , Roshan Kumar , Sarthak Puri

{"title":"A drug repurposing-based investigation of USFDA-approved anticancer drugs towards dipeptidyl-peptidase 4 (DPP4) receptor inhibition: An in silico and in vitro investigation to treat diabetes and associated conditions","authors":"Nemat Ali , Umesh Prasad Yadav , Yogita Tyagi , M. Arockia Babu , Mohammad Khalid Parvez , Mohammed S. Al-Dosari , Thakur Gurjeet Singh , Roshan Kumar , Sarthak Puri","doi":"10.1016/j.jics.2025.101826","DOIUrl":"10.1016/j.jics.2025.101826","url":null,"abstract":"<div><div>Dipeptidyl-peptidase 4 (DPP4) is a central molecular target that is known to be associated both with type 2 diabetes (T2DM) and cancer. The association of DPP4 in cancer is ever-expanding, with a plethora of evidence and clinical trials being instigated to find a plausible cure. The literature shows that DPP4 inhibitors could overcome the drug resistance associated with cancer chemotherapy, diminish the plausibility of secondary oncogenesis, activate the immune system against the cancer cells, and simultaneously halt cancer stemness. However, since drug discovery is a long, time-consuming, and costly affair, we limited ourselves to applying drug repositioning, which is an emerging thrust area of cost and time-effective drug discovery. We put the present research considering the benefit associated with incorporating DPP4 inhibitors in cancer regimens, or the patients suffering from cancer with high expression of DPP4, or considering the plausibility of diabetes prognosis to cancer. In the present work, we took 110 targeted anticancer agents approved by the US-FDA and filtered them through the developed pharmacophore model of DPP4. The top ligands resembling pharmacophores were further subjected to molecular docking and molecular mechanics experiments. The thorough analysis led us to identify five ligands with the highest affinity for the DPP4 receptor. The top-scoring ligand, palbociclib, was further subjected to molecular dynamics analysis, and its DPP4 inhibition was corroborated using an ELISA-based DPP4 assay on a MIN-6 cell line. The present work thus opens up the avenues to further explore the utility of the identified drug in depth using a plethora of in vitro and in vivo studies and delineate its molecular mechanisms.</div></div>","PeriodicalId":17276,"journal":{"name":"Journal of the Indian Chemical Society","volume":"102 8","pages":"Article 101826"},"PeriodicalIF":3.2,"publicationDate":"2025-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144231235","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}

引用次数: 0