Results in Chemistry最新文献

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Synthesis, antimicrobial and antioxidant activities of ZnO, PbO, and Al2O3 NPs obtained by calcining new coordination polymers 煅烧新型配位聚合物获得的氧化锌、氧化铅和氧化铝纳米粒子的合成、抗菌和抗氧化活性
IF 2.5
Results in Chemistry Pub Date : 2024-10-01 DOI: 10.1016/j.rechem.2024.101840
Maged S. Al-Fakeh , Najla F. Al-Otaibi , Muneera Alrasheedi , Ard elshifa M.E. Mohammed , Norah A. Alsaiari
{"title":"Synthesis, antimicrobial and antioxidant activities of ZnO, PbO, and Al2O3 NPs obtained by calcining new coordination polymers","authors":"Maged S. Al-Fakeh ,&nbsp;Najla F. Al-Otaibi ,&nbsp;Muneera Alrasheedi ,&nbsp;Ard elshifa M.E. Mohammed ,&nbsp;Norah A. Alsaiari","doi":"10.1016/j.rechem.2024.101840","DOIUrl":"10.1016/j.rechem.2024.101840","url":null,"abstract":"<div><div>Creating novel nanomaterials with excellent biological behavior and non-toxic is necessary to achieve more efficient treatment. This research aims to prepare metal oxide nanoparticles and evaluate their bioactivity. New Zn(II), Pb(II), and Al(III) coordination polymers were synthesized with the formula [Zn(BDC)(AMPY)(H<sub>2</sub>O)], [Pb(BDC)(AMPY)(H<sub>2</sub>O].H<sub>2</sub>O, and [Al(BDC)(AMPY)Cl)].H<sub>2</sub>O (BDC = 1,4-benzene dicarboxylate and AMPY = 2-amino-4-methyl pyrimidine), and were used as precursors to prepare ZnO, PbO, and Al<sub>2</sub>O<sub>3</sub> NPs by calcination method, it is a simple technique, inexpensive, and gives better size, shape, high purity, and crystalline. The created compounds were examined by elemental analysis (C.H.N), ultraviolet spectra, IR spectra, Thermal studies, XRD, and electron microscopes (SEM and TEM). The results showed that all coordination polymers exhibit octahedral geometry, react in the ratios (1:1:1) (BDC: M: AMPY), non-electrolyte, and diamagnetic. According to Transmission electron microscopy, the particle size of metal oxide nanoparticles (MONPs) was found to be 50.14 nm for ZnO with rods and near-spherical shape, ∼3 nm for PbO, and 21.12 nm for Al<sub>2</sub>O<sub>3</sub> NPs, both have spherical shapes, these results matched with SEM and XRD. Two species of gram (+v) bacteria, two species of gram (−v) bacteria, and one yeast strain were used to test the antimicrobial effect of MONPs using the agar disk diffusion method. The antioxidant activity of the produced compounds was determined by scavenging DPPH free radicals. Based on the inhibition zone and the DPPH radical scavenging percentage, the prepared metal oxide nanoparticles can be considered antimicrobial and antioxidant agents.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"11 ","pages":"Article 101840"},"PeriodicalIF":2.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of percentage of methanol on micellization position of mixed surfactant interaction in the absence and presence of dye 甲醇百分比对无染料和有染料时混合表面活性剂相互作用胶束化位置的影响
IF 2.5
Results in Chemistry Pub Date : 2024-10-01 DOI: 10.1016/j.rechem.2024.101834
Chandradip Kumar Yadav , Neelam Shahi , Tulasi Prasad Niraula , Amar Prasad Yadav , Shova Neupane , Ajaya Bhattarai
{"title":"Effect of percentage of methanol on micellization position of mixed surfactant interaction in the absence and presence of dye","authors":"Chandradip Kumar Yadav ,&nbsp;Neelam Shahi ,&nbsp;Tulasi Prasad Niraula ,&nbsp;Amar Prasad Yadav ,&nbsp;Shova Neupane ,&nbsp;Ajaya Bhattarai","doi":"10.1016/j.rechem.2024.101834","DOIUrl":"10.1016/j.rechem.2024.101834","url":null,"abstract":"<div><div>The interaction behavior of mixed surfactant-dye systems, i.e., anionic surfactant sodium dodecyl sulfate (SDS), cationic surfactant cetyl pyridinium chloride (CPC), and dye methyl orange (MO) was investigated through the allocation of micelles using conductivity measurements. Conductivity as a function of surfactant concentration was monitored to calculate the critical micelle concentration (CMC). The conductivity increased sharply as the surfactant content increased, according to the results. Moreover, the conductivity rises with temperature, whereas it falls with increased methanol (CH<strong><sub>3</sub></strong>OH). CH<strong><sub>3</sub></strong>OH-H<sub>2</sub>O mixed solvent media containing 0 %, 10 %, 20 %, and 30 % of CH<strong><sub>3</sub></strong>OH at 298.15, 308.15, and 318.15 K to work out the basic micelle fixation, gives significant understanding to the arrangement of the mixed surfactants. The CMC and degree of micellar dissociation (α) of SDS with CPC increase in the CH<strong><sub>3</sub></strong>OH and H<sub>2</sub>O mixture. The CMC and α values are increased by increasing the temperature. Various thermodynamic parameters, i.e. Standard free energy of micellization (<span><math><msubsup><mrow><mi>Δ</mi><mi>G</mi></mrow><mrow><mi>m</mi></mrow><mi>o</mi></msubsup></math></span>), Standard enthalpy of micellization (<span><math><msubsup><mrow><mi>Δ</mi><mi>H</mi></mrow><mrow><mi>m</mi></mrow><mi>o</mi></msubsup></math></span>), and Standard entropy of micellization (<span><math><msubsup><mrow><mi>Δ</mi><mi>S</mi></mrow><mrow><mi>m</mi></mrow><mi>o</mi></msubsup></math></span>) were computed in SDS-CPC without MO. <span><math><msubsup><mrow><mi>Δ</mi><mi>G</mi></mrow><mrow><mi>m</mi></mrow><mi>o</mi></msubsup></math></span> values for SDS-CPC in the presence of MO results in micellization more probable with MO.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"11 ","pages":"Article 101834"},"PeriodicalIF":2.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142427059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Band gap engineering of titanium dioxide (TiO2) nanoparticles prepared via green route and its visible light driven for environmental remediation 通过绿色途径制备的二氧化钛(TiO2)纳米粒子的带隙工程及其在可见光驱动下用于环境修复
IF 2.5
Results in Chemistry Pub Date : 2024-10-01 DOI: 10.1016/j.rechem.2024.101850
Yonas Etafa Tasisa , Tridib Kumar Sarma , Ramaswamy Krishnaraj , Suryakamal Sarma
{"title":"Band gap engineering of titanium dioxide (TiO2) nanoparticles prepared via green route and its visible light driven for environmental remediation","authors":"Yonas Etafa Tasisa ,&nbsp;Tridib Kumar Sarma ,&nbsp;Ramaswamy Krishnaraj ,&nbsp;Suryakamal Sarma","doi":"10.1016/j.rechem.2024.101850","DOIUrl":"10.1016/j.rechem.2024.101850","url":null,"abstract":"<div><div>The present study investigates the green synthesis and characterization of Calcium-doped titanium dioxide nanoparticles (Ca-TiO<sub>2</sub> NPs) for their potential application in the degradation of organic pollutants under visible light. The nanoparticles were prepared using a simple phytosynthesis method and characterized by various spectroscopic and microanalytical techniques for structural and optical properties. From UV spectroscopic result it is observed that the energy band gap of pure titanium dioxide (TiO<sub>2</sub>) is decreased from 3.1 eV to 2.52 eV, 2.45 eV and 2.35 eV for 2 %, 5 % and 9 % Ca-doped which shows the transformation from UV to Visible light absorbance. The results obtained suggested that, the introduction of calcium significantly enhanced visible light absorption, thereby extending the photocatalytic activity into the visible spectrum. In this study, the degradation potential of Ca-TiO<sub>2</sub> NPs was assessed through the degradation of 4-Nitro phenol and Congo red organic pollutant dyes under visible light spectrum. Results show a substantial improvement in visible light degradation compared to undoped TiO<sub>2</sub>, indicating the phenomena of calcium-doped titanium dioxide nanoparticles as efficient visible light-responsive photocatalysts for environmental remediation.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"11 ","pages":"Article 101850"},"PeriodicalIF":2.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142432675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Corrigendum to “Extraction Efficiency of loganic acid and gentiopicroside from Gentianae radix et rhizoma by deep eutectic solvent-based ultrasound-assisted extraction” [Res. Chem., https://doi.org/10.1016/j.rechem.2024.101740] 基于深共晶溶剂的超声辅助萃取法从龙胆草中萃取龙胆酸和龙胆甙》的更正[Res. Chem., https://doi.org/10.1016/j.rechem.2024.101740]
IF 2.5
Results in Chemistry Pub Date : 2024-10-01 DOI: 10.1016/j.rechem.2024.101818
Xiaolin Tang , Youjian Xiong , Xia Wei , Jian Zhou , Chuanhua Feng
{"title":"Corrigendum to “Extraction Efficiency of loganic acid and gentiopicroside from Gentianae radix et rhizoma by deep eutectic solvent-based ultrasound-assisted extraction” [Res. Chem., https://doi.org/10.1016/j.rechem.2024.101740]","authors":"Xiaolin Tang ,&nbsp;Youjian Xiong ,&nbsp;Xia Wei ,&nbsp;Jian Zhou ,&nbsp;Chuanhua Feng","doi":"10.1016/j.rechem.2024.101818","DOIUrl":"10.1016/j.rechem.2024.101818","url":null,"abstract":"","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"11 ","pages":"Article 101818"},"PeriodicalIF":2.5,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142525799","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, biological evaluation, and in silico study of novel coumarin-quinazoline analogs as potential Anti-Angiogenesis agents 新型香豆素-喹唑啉类似物作为潜在抗血管生成药物的合成、生物学评价和硅学研究
IF 2.5
Results in Chemistry Pub Date : 2024-09-24 DOI: 10.1016/j.rechem.2024.101819
Zahra Emamgholipour , Sara Dabirian , Fariba Peytam , Ebrahim Saeedian Moghadam , Loghman Firoozpour , Maliheh Safavi , Seyed Esmaeil Sadat-Ebrahimi , Maliheh Barazandeh Tehrani , Mohsen Amini , Ali Khalaj , Safura Jokar , Omid Bavi , Hamid Reza Bijanzadeh , Alireza Foroumadi
{"title":"Synthesis, biological evaluation, and in silico study of novel coumarin-quinazoline analogs as potential Anti-Angiogenesis agents","authors":"Zahra Emamgholipour ,&nbsp;Sara Dabirian ,&nbsp;Fariba Peytam ,&nbsp;Ebrahim Saeedian Moghadam ,&nbsp;Loghman Firoozpour ,&nbsp;Maliheh Safavi ,&nbsp;Seyed Esmaeil Sadat-Ebrahimi ,&nbsp;Maliheh Barazandeh Tehrani ,&nbsp;Mohsen Amini ,&nbsp;Ali Khalaj ,&nbsp;Safura Jokar ,&nbsp;Omid Bavi ,&nbsp;Hamid Reza Bijanzadeh ,&nbsp;Alireza Foroumadi","doi":"10.1016/j.rechem.2024.101819","DOIUrl":"10.1016/j.rechem.2024.101819","url":null,"abstract":"<div><div>In the current study, a new series of coumarin-quinazoline derivatives was designed and synthesized based on the quinazoline pharmacophore of VEGFR-2 inhibitors. Human umbilical vein endothelial cells (HUVECs) were utilized as the primary endothelial cells in the development of preliminary screening models to identify potential inhibitors of angiogenesis, given their importance in this process. In cytotoxic tests conducted using the MTT assay, compound <strong>13f</strong> exhibited significant anti-proliferative potency against HUVECs, with an IC<sub>50</sub> value of 20.2 μM, compared to that of sorafenib (12.8 μM). Furthermore, the cell growth inhibition in the MCF-7 (breast cancer cell line) and HT-29 (human colon adenocarcinoma cell line) was explored to investigate the potential anticancer properties. The compounds examined exhibited minimal toxicity on the cancer cell lines in contrast to sorafenib, underscoring the specificity of this framework for HUVECs over cancer cells. The selectivity index of the most potent compound <strong>13f</strong> was further evaluated using HU02 cells (human foreskin fibroblast cells of healthy individuals), resulting into greater selectivity for this compound compared to sorafenib. Finally, computational Molecular modelling experiments were performed to enhance understanding of the potential manner in which the target compounds bind to the active sites of VEGFR-2 (PDB code: 4asd), demonstrating encouraging unique interactions within the active site of VEGFR-2.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"11 ","pages":"Article 101819"},"PeriodicalIF":2.5,"publicationDate":"2024-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evaluating the efficiency of zeolitic imidazolate framework-67(ZIF-67) in elimination of arsenate from aqueous media by response surface methodology 通过响应面方法评估沸石咪唑酸框架-67(ZIF-67)消除水介质中砷酸盐的效率
IF 2.5
Results in Chemistry Pub Date : 2024-09-23 DOI: 10.1016/j.rechem.2024.101811
Morteza Khalooei , Masoomeh Torabideh , Ahmad Rajabizadeh , Sedigheh Zeinali , Hossein Abdipour , Awais Ahmad , Gholamreza Parsaseresht
{"title":"Evaluating the efficiency of zeolitic imidazolate framework-67(ZIF-67) in elimination of arsenate from aqueous media by response surface methodology","authors":"Morteza Khalooei ,&nbsp;Masoomeh Torabideh ,&nbsp;Ahmad Rajabizadeh ,&nbsp;Sedigheh Zeinali ,&nbsp;Hossein Abdipour ,&nbsp;Awais Ahmad ,&nbsp;Gholamreza Parsaseresht","doi":"10.1016/j.rechem.2024.101811","DOIUrl":"10.1016/j.rechem.2024.101811","url":null,"abstract":"<div><div>In this work, a laboratory examination of the effectiveness of the metal–organic framework ZIF-67 for the elimination of arsenate from aqueous media was evaluated. The properties of the adsorbent were specified by X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), and Fourier transform infrared spectroscopy (FTIR) methods. The impact of various factors like a temperature (25–65 °C), elimination time (5–85 min), pH (2–10), initial content of arsenic (2–10 mg/L), and adsorbent content (0.1–0.9 g/L) was checked. Central Composite Design (CCD) model was utilized to optimize the process. This study showed that the optimal conditions for arsenic elimination are pH level = 6, contact time = 55 min, temperature degree = 47 °C, adsorbent content = 0.58 g/L, and initial content = 5 mg/L. The highest uptake capacity of arsenate was 62.98 mg/g, The experimental findings indicated that the uptake isotherm adheres to the Langmuir model, with an R<sup>2</sup> level of 0.99. Additionally, the kinetic studies were successfully modeled using a pseudo-second-order approach, achieving an R<sup>2</sup> = 1. Overall, this study illustrates that the efficiency of the metal–organic framework ZIF-67 in eliminating arsenate from aqueous solutions is promising.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"11 ","pages":"Article 101811"},"PeriodicalIF":2.5,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural activity of synthesized pyrimidine-thiophene and pyrimidine-thiadiazole conjugates as anticancer agents 合成的嘧啶-噻吩和嘧啶-噻二唑共轭物作为抗癌剂的结构活性
IF 2.5
Results in Chemistry Pub Date : 2024-09-22 DOI: 10.1016/j.rechem.2024.101813
Abeer Mogadem , Abrar Bayazeed , Abdulmajeed F. Alrefaei , Sara A. Alqarni , Jihan Qurban , Majid A. Bamaga , E.F.M. El-Zaidia , Nashwa M. El-Metwaly
{"title":"Structural activity of synthesized pyrimidine-thiophene and pyrimidine-thiadiazole conjugates as anticancer agents","authors":"Abeer Mogadem ,&nbsp;Abrar Bayazeed ,&nbsp;Abdulmajeed F. Alrefaei ,&nbsp;Sara A. Alqarni ,&nbsp;Jihan Qurban ,&nbsp;Majid A. Bamaga ,&nbsp;E.F.M. El-Zaidia ,&nbsp;Nashwa M. El-Metwaly","doi":"10.1016/j.rechem.2024.101813","DOIUrl":"10.1016/j.rechem.2024.101813","url":null,"abstract":"<div><div>New pyrimidine linked thiophene conjugates <strong>5a-d</strong> and thiadiazole conjugates <strong>7a-d</strong> through a carboxamide bridge were synthesized and characterized by the spectral data (IR, NMR and mass). Exploration of the isolated conjugates’ characteristics using DFT methodology revealed that they had angular configurations with distinctive outline of the FMO’s belonging to the thienyl- and thiadiazolyl-pyrimidine classes. In accordance, the FMO’s energy values of these analogues disclosed reduced energy gap (ΔE<sub>H-L</sub>=3.66–3.86 eV) than the parent <strong>4</strong> (4.49 eV) and may be arranged as: <strong>7c</strong> &lt; <strong>7d</strong> &lt; <strong>5c</strong> &lt; <strong>5d</strong> &lt; <strong>5a</strong> &lt; <strong>5b</strong> &lt; <strong>7b</strong> &lt; <strong>7a</strong> &lt; <strong>4</strong>. Meanwhile, the cytotoxic effectiveness of the synthesized conjugates was assessed against different cancer cell lines using IC<sub>50</sub> values in comparison to 5-Fu, drug reference. The data showed that the acrylamide derivative <strong>4</strong> exhibited the most potent cytotoxicity against MCF-7 and PC3 (IC<sub>50</sub> 6.11 ± 0.10 and 7.19 ± 0.04 μM, respectively). Moreover, the carbonic anhydrases inhibitory effect on <em>hCA IX</em> and <em>hCA IIX</em> have been evaluated, using acetazolamide (as standard), showing greater impact on <em>hCA IX</em> compared to <em>hCA IIX</em>. Molecular docking has been applied to investigate the nature of the binding interactions with the target amino acid residues, and it disclosed that the pyrimidine-thiophene conjugates <strong>5d</strong> and <strong>5c</strong> had the highest binding scores. Finally, the SwissADME pharmacokinetic properties of synthesized conjugates indicated that the acrylamide compound <strong>4</strong> exhibited acceptable pharmacokinetic manners, such GI absorption, solubility, no BBB permeation, and slight CYP450 inhibition, implying a promising therapeutic candidate.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"11 ","pages":"Article 101813"},"PeriodicalIF":2.5,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2211715624005095/pdfft?md5=fbe76d33f740a3f1d368c02e4aea6619&pid=1-s2.0-S2211715624005095-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142311251","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hirshfeld surface, fukui function, molecular docking, molecular dynamics investigation on human immunodeficiency virus-1 (HIV) organism with 2,6-dibromo-4-chloroaniline 2,6-二溴-4-氯苯胺与人体免疫缺陷病毒-1(HIV)机体的希斯菲尔德表面、傅魁功能、分子对接、分子动力学研究
IF 2.5
Results in Chemistry Pub Date : 2024-09-22 DOI: 10.1016/j.rechem.2024.101815
Uma Maheswari Chandramohan , Deepthi Joseph
{"title":"Hirshfeld surface, fukui function, molecular docking, molecular dynamics investigation on human immunodeficiency virus-1 (HIV) organism with 2,6-dibromo-4-chloroaniline","authors":"Uma Maheswari Chandramohan ,&nbsp;Deepthi Joseph","doi":"10.1016/j.rechem.2024.101815","DOIUrl":"10.1016/j.rechem.2024.101815","url":null,"abstract":"<div><div>2,6-Dibromo-4-chloroaniline is a planar molecule. Functional analysis based on vibrational modes is made clearer by spectral analysis. Quantum chemical calculation are characterized, its electronegativity in addition to local characteristics such as electrophilicity and Fukui function. ELF study aims to understand the quantitative behavior of electrons within a system. Docking simulation has been used to assess the energy of binding and coupling between the enhanced protein and ligand combination molecules. The research and development of new drugs heavily relies on the chemical properties of toxicity, metabolism, excretion, distribution, and absorption. The Hirshfeld surface was a helpful tool for illustrating characteristics, such as the electrostatic potential of a molecule inside a crystal structure, that could be quickly and easily learned.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"11 ","pages":"Article 101815"},"PeriodicalIF":2.5,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328276","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Exploiting macrocyclic polylactam for sensing V-series nerve agents: A computational study 利用大环多内酰胺传感 V 系列神经毒剂:计算研究
IF 2.5
Results in Chemistry Pub Date : 2024-09-22 DOI: 10.1016/j.rechem.2024.101812
Dipankar Das , Bishwajit Ganguly
{"title":"Exploiting macrocyclic polylactam for sensing V-series nerve agents: A computational study","authors":"Dipankar Das ,&nbsp;Bishwajit Ganguly","doi":"10.1016/j.rechem.2024.101812","DOIUrl":"10.1016/j.rechem.2024.101812","url":null,"abstract":"<div><div>The nerve agents are organophosphorus compounds (OPs) developed as chemical warfare agents (CWAs) that inhibit acetylcholinesterase (AChE) and lead to impeding neurological signals in mammals. Therefore, detecting such nerve agents is important, and efforts to study the fundamental interactions of host systems with CWAs are scarce in the literature. In this report, the cyclic 18-membered tetralactam [<strong>Ⅰ</strong>] as a host molecule has been chosen to sense V-series nerve agents. The DFT calculated results reveal that VM, VG, and VX, bind strongly with the core unit of the host molecule tetralactam [<strong>Ⅰ</strong>] with a preference for VM. The remarkably higher binding affinity of VM is governed by more hydrogen bonding interactions with the core of the cyclic 18-membered tetralactam [<strong>Ⅰ</strong>]. The nerve agent Russian VX has been found to bind weakly with the receptor molecule. The hydrogen bonding interactions of these nerve agents have further been analyzed with non-covalent interactions (NCI) and atoms in molecule (AIM) calculations. The tetralactam moiety exhibits the binding with V-series nerve agents and the absorption spectral results can be used as diagnostic signatures for sensing of such nerve agents in useful applications.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"11 ","pages":"Article 101812"},"PeriodicalIF":2.5,"publicationDate":"2024-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142322173","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural and transport properties of newly synthesized ZSM-5 sourcing silica from coconut shell ash 从椰壳灰中提取二氧化硅新合成的 ZSM-5 的结构和传输特性
IF 2.5
Results in Chemistry Pub Date : 2024-09-20 DOI: 10.1016/j.rechem.2024.101810
Aparna Sarker , Abu Sufian Rabbi , Nasrin Akter Nadi , A. K. M. Lutfor Rahman , A.A. Momin , Khondoker Shahin Ahmed , Hasina Akhter Simol
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