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Molecular Docking Studies of Novel Benzimidazole Macromolecules
Q3 Materials Science Pub Date : 2025-02-17 DOI: 10.1002/masy.202400232
Nuaman F. Alheety, Bilal J. M. Aldahham, Noureddine Raouafi, Ahmed M. Mohammed, Mustafa A. Alheety, Rafaâ Besbes

Biologically active benzimidazole derivatives are successfully prepared. The produced compound 2-hydrazinobenzimidazole (N1) and 5-methoxy-2-hydrazinobenzimidazole (N2) have been synthesized via reacting aqueous hydrazine with 2-mercaptobenzimidazole (MBI) and 5-methoxy-2-mercaptobenzimidazole (MMBI), respectively. These two compounds are used to prepare the compounds N3–N11. The synthesized compounds are characterized by physical and spectroscopic techniques. Molecular docking of synthesized compounds indicates that compound N5, N10, and N11 have good antitumor properties. Furthermore, the theoretical studies prove that all the synthetic compounds in the study showed good lipophilicity, with a range of 0.132–3.739.

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引用次数: 0
Highly Efficient Ultrasound-Assisted Synthesis, Characterization, and Antibreast Cancer (Invasive Ductal Carcinoma) of New Chalcone Based Compound and Its Nanohybrid With Silver Nanoparticles
Q3 Materials Science Pub Date : 2025-02-17 DOI: 10.1002/masy.202400235
Elaf Abd Al-Hameed Shihab, Maysoon A. Hamad, Batool J. Jubair, Samer H. Ali, Mustafa A. Alheety

In this work, indole-3-carboxaldehyde is used as a synthon to prepare chalcone-based Schiff base. The reaction includes the treatment of indole-3-carboxaldehyde with 1-(4-amino-2-fluorophenyl)ethanone to afford ES1, which reacts with paramethylthiobenzaldehyde to give ES2 with high yield (>95%). The product is characterized by FTIR, CHN, melting point, and 1H NMR. The compound ES2 is decorated on the silver nanoparticles to give a nanoproduct named as Ag NPs-ES. The presented nanocomposite is characterized by XRD and TEM, and the results prove that the product is highly pure and formed as quasisphere nanoparticles within the range of 20–51 nm. The nanoproduct is used for the treatment of breast cancer cell lines (in vitro) that consist of 77% of invasive ductal carcinoma (IDC), 10% of invasive lobular carcinoma (ILC), and 2% of tubular carcinoma, in addition to 11% of invasive papillary, medullary carcinoma. The results demonstrate that the nanoproduct is able to give only 2% of cancer cell viability with IC50 equal to 1.726 mg/ml with no toxicity on the normal human cell line (HDFn).

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引用次数: 0
Exploring the Potential of Hemp Fiber Composites for Sustainable Materials in Engineering Applications
Q3 Materials Science Pub Date : 2025-02-17 DOI: 10.1002/masy.202300255
Pulkit Srivastava, Ananda Babu Arumugam, Rajeev Kumar, Tarun Yadav, Serguei V. Savilov, Pawan Singh Dhapola, Anant Prakash Agrawal

The growth in the demand of sustainable materials being used in engineering has created a need for research into new and alternative materials. This research article is intended to explore the potential of hemp fiber composites in different promising areas, including environmentally friendly engineering applications. An in-depth analysis of hemp fiber properties has been conducted with a focus on the mechanical thermal and their chemical characteristics which makes hemp fiber more suitable in various engineering applications. Among the mechanical and thermal properties of hemp fiber reinforced composites, careful evaluation of tensile strength, elastic modulus, impact resistance and thermal stability is most important. A detailed study of basic processing methods has been conducted highlighting the recent advances and challenges in the extraction and preparation of hemp fibers. Further in this research the hemp is analyzed in comparison to other alternative materials including natural and synthetic fibres so that the unique benefits of hemp can be highlighted for various engineering applications. The environmental sustainability of hemp fiber composites is also thoroughly studied, emphasizing their biodegradability and positive contribution to life cycle assessment.

工程领域对可持续材料的需求不断增长,因此需要对新型替代材料进行研究。本研究文章旨在探索大麻纤维复合材料在不同前景广阔的领域(包括环境友好型工程应用)中的潜力。文章对大麻纤维的特性进行了深入分析,重点关注大麻纤维的机械热特性及其化学特性,这些特性使大麻纤维更适合各种工程应用。在大麻纤维增强复合材料的机械和热性能中,仔细评估拉伸强度、弹性模量、抗冲击性和热稳定性最为重要。研究人员对基本加工方法进行了详细研究,强调了在提取和制备大麻纤维方面的最新进展和挑战。此外,本研究还将大麻与其他替代材料(包括天然纤维和合成纤维)进行了比较分析,从而突出大麻在各种工程应用中的独特优势。此外,还对麻纤维复合材料的环境可持续性进行了深入研究,强调了其生物降解性和对生命周期评估的积极贡献。
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引用次数: 0
Synthesis and Characterization of Novel Selenium Bearing 24- and 28-Membered Macrocyclic Schiff Bases and Their Reactivity with Hg (II) Ion
Q3 Materials Science Pub Date : 2025-02-17 DOI: 10.1002/masy.202400176
Bhaskar Banerjee, Rajaneesh Kumar Verma, Nidhi Jain, Tarun Yadav, Mustafa A. Alheetyc, M. Z. A. Yahya, Munendra Singh, Vinay Kumar Verma, Ram Chandra Singh

The present study reports the synthesis of novel selenium containing 24 (1)- and 28 (2)-membered macrocyclic Schiff base ligands and their reactivity with Hg(II) metal ion to form complex 3 and 4, respectively. The synthesis of the ligands are carried out by a simple condensation of 2,6-dibenzoyl-4-methylphenol and bis(aminoethyl/propyl)selenides in [2+2] dipodal manner in dry acetonitrile solvent under inert atmosphere. Furthermore, the reaction between the 24- and 28-membered selenium containing ligands and Hg(II) metal ion are carried out in dry methanol in argon atmosphere. Following the complexation of both the ligands, 1 (C50H48O2N4Se2) and 2 (C54H56O2N4Se2) when reacted with HgBr2 yields monometallic complexes 3 and 4 with molecular composition of C50H50O3N4Se2HgBr2 and C54H58O3N4Se2HgBr2, respectively, as calculated via elemental analysis and mass spectrometry. Moreover, the synthesized compounds are also characterized by various physicochemical techniques to determine the structure and reactivity, which includes UV–vis, FT-IR, multinuclear (1H and 77Se) NMR, and cyclic voltammetry.

本研究报告了新型含硒 24 (1) 元和 28 (2) 元大环希夫碱配体的合成及其分别与 Hg(II) 金属离子反应生成配合物 3 和 4 的过程。配体的合成是在惰性气氛下,在干燥的乙腈溶剂中通过 2,6-二苯甲酰基-4-甲基苯酚和双(氨基乙基/丙基)硒化物的简单缩合,以[2+2]二极方式进行的。此外,24 元和 28 元含硒配体与 Hg(II) 金属离子的反应是在干燥甲醇中的氩气环境下进行的。经元素分析和质谱计算,配体 1(C50H48O2N4Se2)和配体 2(C54H56O2N4Se2)与 HgBr2 反应后生成单金属配合物 3 和 4,其分子组成分别为 C50H50O3N4Se2HgBr2 和 C54H58O3N4Se2HgBr2。此外,还利用各种理化技术对合成化合物进行了表征,以确定其结构和反应性,包括紫外-可见光、傅立叶变换红外光谱、多核(1H 和 77Se)核磁共振和循环伏安法。
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引用次数: 0
Band Gap Engineering of Nanocones via Mono-Hydrogenation
Q3 Materials Science Pub Date : 2025-02-17 DOI: 10.1002/masy.202400002
A. A. El-Barbary, S. M. Khurmy, Hind Adawi

The unique properties of nanocones attract increasing attention from a scientific point of view due to their wide range of electronic applications. Band gap engineering in nanocones is a powerful technique for designing new devices for lasers, light-emitting diodes, flat panel displays, and solar cells. Therefore, in this research, a detailed theoretical study of the behavior of three different types of nanocones is presented, and one of its most notable findings is the band gaps reduction as a result of introducing the hydrogen atom outside nanocone. The study has presented a complete set of band gap calculations, considering not only pure nanocones, CNCs (carbon nanocones), BNNCs (born nitride nanocons), and SiCNCs (silicon carbide nanocons) but also endohedral and exohedral mono hydrogenated nanocones using density functional theory (DFT). The results show that the band reduction can be up to 72% due to mono hydrogenation of CBNCs as the band gap changes from 4.4 eV for pure BNNCs to 1.2 eV for mono hydrogenated BNNCs. The wide range of band gaps for various hydrogenated nanocones may allow the fundamental control needed to design next-generation electronic components.

从科学角度看,纳米锥的独特性质因其广泛的电子应用而日益受到关注。纳米锥的带隙工程是设计激光器、发光二极管、平板显示器和太阳能电池等新器件的有力技术。因此,本研究对三种不同类型的纳米锥的行为进行了详细的理论研究,其中最显著的发现之一是在纳米锥外引入氢原子后带隙减小。该研究不仅考虑了纯纳米锥、CNC(碳纳米锥)、BNNC(氮化硼纳米锥)和 SiCNC(碳化硅纳米锥),还利用密度泛函理论(DFT)对内面体和外面体单氢化纳米锥进行了全套带隙计算。结果表明,由于单氢化 CBNCs 的带隙从纯 BNNCs 的 4.4 eV 变为单氢化 BNNCs 的 1.2 eV,其带隙减小可达 72%。各种氢化纳米锥的带隙范围很宽,可以实现设计下一代电子元件所需的基本控制。
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引用次数: 0
Effect of Crosslinking Agent on the Cellulose Nanocrystals Reinforced Hydroxyethyl Cellulose/Poly(Vinyl Alcohol) Scaffolds
Q3 Materials Science Pub Date : 2025-02-17 DOI: 10.1002/masy.202300264
Chong Jung Nam, Nur Fatini Ilyana Mohamat Johari, Sulaiman Khan, Siti Maznah Kabeb, Farah Hanani Zulkifli

The aim of this study is to analyze the effect of the crosslinking agent on the blend bioplolymerized hydroxyethyl cellulose and poly(vinyl alcohol) (PVA) with cellulose nanocrystal porous scaffolds. The hydroxyethyl cellulose/PVA/crystal nanocellulose (HEC/PVA/CNC) is crosslinked by using two different polymer solutions which are glutaraldehyde (GA) (1 wt.%) and calcium chloride (20 wt.%). The comparison on the physicochemical properties of the crosslinked scaffolds is characterized via field electron scanning electron microscope (FESEM), Fourier transform infrared (FTIR), TGA, degradation, and mechanical properties studies. The results show that the properties of fabricated scaffolds are improved by crosslinking process with more prominent results on GA organic compound. Overall, the HEC/PVA/CNC scaffolds are exhibited good physicochemical properties and can be considered as potential substrate for tissue engineering applications.

本研究旨在分析交联剂对羟乙基纤维素和聚乙烯醇(PVA)与纤维素纳米晶多孔支架共混生物聚合体的影响。羟乙基纤维素/聚乙烯醇(PVA)/纳米纤维素晶体(HEC/PVA/CNC)通过两种不同的聚合物溶液(戊二醛(GA)(1 wt.%)和氯化钙(20 wt.%))进行交联。通过场电子扫描电子显微镜(FESEM)、傅立叶变换红外光谱(FTIR)、热重分析(TGA)、降解和机械性能研究对交联支架的理化性能进行了比较。结果表明,交联过程改善了所制支架的性能,其中 GA 有机化合物的效果更为显著。总之,HEC/PVA/CNC 支架具有良好的理化性能,可作为组织工程应用的潜在基底。
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引用次数: 0
Macromol. Symp. 414
Q3 Materials Science Pub Date : 2025-02-17 DOI: 10.1002/masy.70003

Cover:

This issue of Macromolecular Symposia contains selected papers presented at the 2nd Online International Conference on Environment and Energy Materials 2023 (INCEEM-2023), held as a plenary talk in online conference in Sharda University, India from December 06 to December 09, 2023. The cover shows a figure provided by the Guest Editor, Pramod Kumar Singh.

封面:本期《大分子会议》(Macromolecular Symposia)收录了第二届环境与能源材料 2023 在线国际会议(INCEEM-2023)的部分论文。封面是特邀编辑 Pramod Kumar Singh 提供的一幅图。
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引用次数: 0
Chemical Treatment of Moringa Seed Peels for the Efficient Removal of Methylene Blue Macromolecule: Kinetic And Thermodynamic Calculations
Q3 Materials Science Pub Date : 2025-02-17 DOI: 10.1002/masy.202400223
Ibtisam Abdul Wahed Khalaf, Saddam Mohammed Al-Mahmoud

Moringa seed peels are chemically treated with sulfuric acid to produce a bioadsorbent to remove methylene blue from the aquatic environment. Various techniques are used to examine the properties of the adsorbents such as Fourier transform infrared spectroscopy (FT-IR), Brunauer–Emmett–Teller (BET) surface specification, and scanning electron microscopy (SEM). The adsorption parameters such as adsorbent dose, contact time, initial concentration, temperature, and pH are studied to predict the optimum conditions. The adsorption equilibrium data and adsorption rate data are evaluated using different isotherm and kinetic models. The isotherm results show that the Langmuir model give positive results for the studied equilibrium data. The adsorption kinetic data better follow the pseudo-second-order model. Thermodynamic variables such as ∆S°, ∆H°, and ∆G° are also evaluated. The calculated parameters indicate that the adsorption process is spontaneous and exothermic in nature.

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引用次数: 0
Imprinted Effects on the Boric Acid Removal from Water by Molecularly Imprinted Polymer: Synthesis and Characterization
Q3 Materials Science Pub Date : 2025-02-17 DOI: 10.1002/masy.202300223
Nurjannah Salim, Kamrul Fakir Kamarudin, Nurlin Abu Samah

In the present work, a study of boron removal from water using molecularly imprinted polymer-boric acid (MIP-BA) is conducted. This study is significant as it can be an addition for removing boric species, particularly in cases when carbon in tertiary treatment is ineffective. Kinetic study, saturation study and pH effect are among the parameters chosen to characterize the sorption characteristics of MIP-BA using Inductively Coupled Plasma-Optical Emission Spectroscopy (ICP-OES) detection. In the kinetic study in batch mode, boron is removed at an efficiency removal of 80.18% after 5 mins before stabilizing over 60 min. The adsorption process is deduced to be chemisorption in adsorption kinetic modelling studies. In the saturation study, the adsorption capacity of MIP-BA is increased. The adsorption isotherm study conveyed that there is a monolayer adsorption on homogenous surface of MIP-BA as Langmuir's model posted a R2 value of 0.9932 bettering 0.9832 posted by Freundlich's model. The optimal pH for boron removal is pH 8.7 (87.93%). The hydroxyl group readily forms covalent bonds with boron when reacted with boric acid in alkali medium. Non imprinted polymer (NIP) is effective at extracting boron from water, reducing the cost of cleaning the polymer with a Soxhlet equipment.

{"title":"Imprinted Effects on the Boric Acid Removal from Water by Molecularly Imprinted Polymer: Synthesis and Characterization","authors":"Nurjannah Salim,&nbsp;Kamrul Fakir Kamarudin,&nbsp;Nurlin Abu Samah","doi":"10.1002/masy.202300223","DOIUrl":"https://doi.org/10.1002/masy.202300223","url":null,"abstract":"<p>In the present work, a study of boron removal from water using molecularly imprinted polymer-boric acid (MIP-BA) is conducted. This study is significant as it can be an addition for removing boric species, particularly in cases when carbon in tertiary treatment is ineffective. Kinetic study, saturation study and pH effect are among the parameters chosen to characterize the sorption characteristics of MIP-BA using Inductively Coupled Plasma-Optical Emission Spectroscopy (ICP-OES) detection. In the kinetic study in batch mode, boron is removed at an efficiency removal of 80.18% after 5 mins before stabilizing over 60 min. The adsorption process is deduced to be chemisorption in adsorption kinetic modelling studies. In the saturation study, the adsorption capacity of MIP-BA is increased. The adsorption isotherm study conveyed that there is a monolayer adsorption on homogenous surface of MIP-BA as Langmuir's model posted a R<sup>2</sup> value of 0.9932 bettering 0.9832 posted by Freundlich's model. The optimal pH for boron removal is pH 8.7 (87.93%). The hydroxyl group readily forms covalent bonds with boron when reacted with boric acid in alkali medium. Non imprinted polymer (NIP) is effective at extracting boron from water, reducing the cost of cleaning the polymer with a Soxhlet equipment.</p>","PeriodicalId":18107,"journal":{"name":"Macromolecular Symposia","volume":"414 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143431227","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
Development of Bioactive Patches From Aloe Vera and Nata De Coco for Wound Dressing Applications
Q3 Materials Science Pub Date : 2025-02-17 DOI: 10.1002/masy.202300235
Siti Maznah binti Kabeb, Nurlin binti Abu Samah, Nurjannah binti Salim, Farah Hanani Zulkifli

This study focuses on the development and characterization of bioactive patches derived from Aloe Vera (AV) and Nata De Coco (NDC) for advanced wound dressing applications. Utilizing the solution casting method, biocomposite films are developed using polyvinyl alcohol (PVA) with varied bio-filler content (2%−10%) w/w. Fourier-transform infrared (FTIR) analysis confirms the miscibility and compatibility of PVA and bio-fillers via intermolecular hydrogen bonding. PVA/NDC10 demonstrates the highest water-holding capacity (WHC), exhibiting an increase from 157.17% (neat PVA) to 286.01%, resulting in an 82.0% enhancement. Conversely, increasing NDC content leads to a gradual decrease in tensile strength. Notably, the hybrid biocomposite film (PVA/AV/NDC) shows a significant 20.82% improvement in tensile strength, reaching 30.79 MPa. The study underscores the promise of AV and NDC bioactive patches for advanced wound dressing. Additionally, the hybrid approach shows synergistic improvements in water retention and mechanical strength, offering a comprehensive solution for effective wound management.

{"title":"Development of Bioactive Patches From Aloe Vera and Nata De Coco for Wound Dressing Applications","authors":"Siti Maznah binti Kabeb,&nbsp;Nurlin binti Abu Samah,&nbsp;Nurjannah binti Salim,&nbsp;Farah Hanani Zulkifli","doi":"10.1002/masy.202300235","DOIUrl":"https://doi.org/10.1002/masy.202300235","url":null,"abstract":"<p>This study focuses on the development and characterization of bioactive patches derived from Aloe Vera (AV) and Nata De Coco (NDC) for advanced wound dressing applications. Utilizing the solution casting method, biocomposite films are developed using polyvinyl alcohol (PVA) with varied bio-filler content (2%−10%) w/w. Fourier-transform infrared (FTIR) analysis confirms the miscibility and compatibility of PVA and bio-fillers via intermolecular hydrogen bonding. PVA/NDC10 demonstrates the highest water-holding capacity (WHC), exhibiting an increase from 157.17% (neat PVA) to 286.01%, resulting in an 82.0% enhancement. Conversely, increasing NDC content leads to a gradual decrease in tensile strength. Notably, the hybrid biocomposite film (PVA/AV/NDC) shows a significant 20.82% improvement in tensile strength, reaching 30.79 MPa. The study underscores the promise of AV and NDC bioactive patches for advanced wound dressing. Additionally, the hybrid approach shows synergistic improvements in water retention and mechanical strength, offering a comprehensive solution for effective wound management.</p>","PeriodicalId":18107,"journal":{"name":"Macromolecular Symposia","volume":"414 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143431232","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
期刊
Macromolecular Symposia
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