Pub Date : 2024-11-24DOI: 10.1016/j.molstruc.2024.140890
E. Parthiban , S. Sudarsan , A. Charles , S. Mohan , A. Kumar , A. Kistan
The poly(p-cumylphenyl methacrylate-co-methoxyethyl methacrylate) copolymers has been fabricated in a simple way. The p-cumylphenyl methacrylate and methoxy methacrylate were polymerized by free radical mechanism using benzoyl peroxide as an initiator. The synthesized copolymers were confirmed by Fourier transform infrared spectroscopy (FTIR), proton nuclear magnetic resonance (1H NMR) and carbon nuclear magnetic resonance (13C NMR) spectral techniques. The heat durability of copolymers has been investigated by Thermogravimetric analysis (TGA), derivative thermogravimetry, and differential thermal analysis (DTA). The glass transition temperature (Tg) of copolymer was carried out using differential scanning calorimetry (DSC). The scanning electron microscopy (SEM) was utilized to observe the surface texture and morphology roughness of copolymers. The obtained copolymers have possess an excellent coating property, anti-corrosive property, and optical property. Hence, these can be utilize in different way like solar, sensors, polymer conductivity, battery electrolytes, nanotechnology, viscosity, and biomedical.
{"title":"Synthesis and characterization of thermal properties of poly(p-cumylphenyl methacrylate-co-methoxyethyl methacrylate) copolymers","authors":"E. Parthiban , S. Sudarsan , A. Charles , S. Mohan , A. Kumar , A. Kistan","doi":"10.1016/j.molstruc.2024.140890","DOIUrl":"10.1016/j.molstruc.2024.140890","url":null,"abstract":"<div><div>The poly(p-cumylphenyl methacrylate-co-methoxyethyl methacrylate) copolymers has been fabricated in a simple way. The p-cumylphenyl methacrylate and methoxy methacrylate were polymerized by free radical mechanism using benzoyl peroxide as an initiator. The synthesized copolymers were confirmed by Fourier transform infrared spectroscopy (FTIR), proton nuclear magnetic resonance (<sup>1</sup>H NMR) and carbon nuclear magnetic resonance (<sup>13</sup>C NMR) spectral techniques. The heat durability of copolymers has been investigated by Thermogravimetric analysis (TGA), derivative thermogravimetry, and differential thermal analysis (DTA). The glass transition temperature (Tg) of copolymer was carried out using differential scanning calorimetry (DSC). The scanning electron microscopy (SEM) was utilized to observe the surface texture and morphology roughness of copolymers. The obtained copolymers have possess an excellent coating property, anti-corrosive property, and optical property. Hence, these can be utilize in different way like solar, sensors, polymer conductivity, battery electrolytes, nanotechnology, viscosity, and biomedical.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140890"},"PeriodicalIF":4.0,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Thirty oxadiazole derivatives 1–30 were synthesized via nucleophilic substitution reactions between 1,3,4-oxadiazole-2-thiol and benzyl/phenacyl halides. The structural elucidation of compounds was done by EI-MS, HREI-MS, 1HNMR , and 13CNMR . The compounds were divided into three categories based on their substitution patterns. Among thirty synthetic compounds, four compounds, 13, 14, 15, and 19, were found to be new. The inhibitory activities of compounds were evaluated against α-amylase, α-glucosidase, AChE, and BuChE in vitro. Compound 8 (IC50 = 20.71 ± 0.16; 19.04 ± 0.52 µM), possessing a 2-chloro-4-fluoro benzyl ring, demonstrated the highest antihyperglycemic activity among these oxadiazoles. Despite showing slightly lower activity than the standard acarbose (IC50 = 13.19 ± 0.26; 16.28 ± 0.24 µM), it can be a potential candidate for further exploration as an antihyperglycemic agent. Compound 16 (IC50 = 7.33 ± 0.02; 9.5 ± 0.16 µM) containing an unsubstituted phenacyl group demonstrated the highest inhibitory potential against AChE and BChE enzymes as compared to the standard donepezil with IC50 values of 2.05 ± 0.12 µM and 4.02 ± 0.06 µM. Molecular docking analysis revealed favorable interactions, including hydrogen bonding, hydrophobic, and π-π stacking interactions between the compounds and the target proteins. Additionally, the antioxidant potential of the compounds was assessed using DPPH and ABTS radical scavenging assays, and compounds revealed significant activities. The study provides valuable insights into the structure-activity relationship of these compounds, which could guide future drug design efforts for more potent enzyme inhibitors.
{"title":"Synthesis of pyridin-3-yl-1,3,4-oxadiazole and 5-p-tolyl-1,3,4-oxadiazole derivatives and their evaluation as antihyperglycemic agents, AChE and BuChE inhibitors, and antioxidants","authors":"Bibi Fatima , Faiza Saleem , Uzma Salar , Sridevi Chigurupati , Shatha Ghazi Felemban , Sreenath Konanki , Zaheer Ul-Haq , Sajda Ashraf , Muhammad Taha , Khalid Mohammed Khan","doi":"10.1016/j.molstruc.2024.140856","DOIUrl":"10.1016/j.molstruc.2024.140856","url":null,"abstract":"<div><div>Thirty oxadiazole derivatives <strong>1–30</strong> were synthesized <em>via</em> nucleophilic substitution reactions between 1,3,4-oxadiazole-2-thiol and benzyl/phenacyl halides. The structural elucidation of compounds was done by EI-MS, HREI-MS, <sup>1H</sup>NMR , and <sup>13C</sup>NMR . The compounds were divided into three categories based on their substitution patterns. Among thirty synthetic compounds, four compounds, <strong>13, 14, 15</strong>, and <strong>19</strong>, were found to be new. The inhibitory activities of compounds were evaluated against <em>α</em>-amylase, <em>α</em>-glucosidase, AChE, and BuChE <em>in vitro</em>. Compound <strong>8</strong> (IC<sub>50</sub> = 20.71 ± 0.16; 19.04 ± 0.52 <em>µ</em>M), possessing a 2-chloro-4-fluoro benzyl ring, demonstrated the highest antihyperglycemic activity among these oxadiazoles. Despite showing slightly lower activity than the standard acarbose (IC<sub>50</sub> = 13.19 ± 0.26; 16.28 ± 0.24 <em>µ</em>M), it can be a potential candidate for further exploration as an antihyperglycemic agent. Compound <strong>16</strong> (IC<sub>50</sub> = 7.33 ± 0.02; 9.5 ± 0.16 <em>µ</em>M) containing an unsubstituted phenacyl group demonstrated the highest inhibitory potential against AChE and BChE enzymes as compared to the standard donepezil with IC<sub>50</sub> values of 2.05 ± 0.12 <em>µ</em>M and 4.02 ± 0.06 <em>µ</em>M. Molecular docking analysis revealed favorable interactions, including hydrogen bonding, hydrophobic, and <em>π-π</em> stacking interactions between the compounds and the target proteins. Additionally, the antioxidant potential of the compounds was assessed using DPPH and ABTS radical scavenging assays, and compounds revealed significant activities. The study provides valuable insights into the structure-activity relationship of these compounds, which could guide future drug design efforts for more potent enzyme inhibitors.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140856"},"PeriodicalIF":4.0,"publicationDate":"2024-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748203","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-23DOI: 10.1016/j.molstruc.2024.140848
Hilal Kırpık , Robert B.P. Elmes , Koray Sayin , Muhammet Kose
Alzheimer's disease (AD) is a neurodegenerative disorder associated with aging. According to the amyloid cascade hypothesis, the aggregation and accumulation of β-amyloid (Aβ) peptides in the brain as Aβ plaques is a critical process in the pathogenesis of AD. Among the existing diagnosis methods, fluorescence detection of β-amyloid (Aβ) has emerged as an alternative method due to its advantages such as real-time detection, low cost, not exposed to radiation, and high resolution for early diagnosis of Alzheimer's disease (AD). In this study, we designed and synthesized BODIPY-based compounds (BODIPY-3, BODIPY-4 and BODIPY-5) for the fluorescence detection of Aβ aggregates. In the fluorescence studies for detecting Aβ, BODIPY-5 with the squaric acid ester unit at the meso position of the BODIPY core showed a promising effect with an 11.7 μM Kd value.
{"title":"Synthesis and structural characterization BODIPY-based compounds for fluorescence sensing of β-amyloid aggregates","authors":"Hilal Kırpık , Robert B.P. Elmes , Koray Sayin , Muhammet Kose","doi":"10.1016/j.molstruc.2024.140848","DOIUrl":"10.1016/j.molstruc.2024.140848","url":null,"abstract":"<div><div>Alzheimer's disease (AD) is a neurodegenerative disorder associated with aging. According to the amyloid cascade hypothesis, the aggregation and accumulation of β-amyloid (Aβ) peptides in the brain as Aβ plaques is a critical process in the pathogenesis of AD. Among the existing diagnosis methods, fluorescence detection of β-amyloid (Aβ) has emerged as an alternative method due to its advantages such as real-time detection, low cost, not exposed to radiation, and high resolution for early diagnosis of Alzheimer's disease (AD). In this study, we designed and synthesized BODIPY-based compounds (<strong>BODIPY-3, BODIPY-4</strong> and <strong>BODIPY-5</strong>) for the fluorescence detection of Aβ aggregates. In the fluorescence studies for detecting Aβ, BODIPY-5 with the squaric acid ester unit at the meso position of the BODIPY core showed a promising effect with an 11.7 μM Kd value.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140848"},"PeriodicalIF":4.0,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720945","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-23DOI: 10.1016/j.molstruc.2024.140823
E. Vinay Kumar , T.L. Soundarya , B.E. Kumara Swamy , Anitha , G. Nagaraju
The design and development of highly efficient nanostructure materials for photocatalytic and electrochemical applications is very necessary. In this study, CuS-MoO3 nanocomposite (NCs) was fabricated using a simple wet impregnation process and the photodegradation potential for 8 major hazardous dyes and electrochemical sensing of Dopamine was investigated. X-ray diffraction (XRD), Fourier transform - Infrared spectroscopy (FTIR), UV-Vis spectroscopy (UV-Vis), Photoluminescence spectroscopy (PL), Scanning Electron Microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDX) and Transmission Electron Microscopy (TEM) were employed for characterization. Fabricated NCs are made up of CuS in the hexagonal phase and MoO3 in the orthorhombic phase, both of which react to UV light. Optical and electrochemical impedance spectroscopy (EIS) results show that improved photocatalytic performance is related to increased UV light spectrum sensitivity, inhibited charge carrier recombination, and decreased band gap energy in the NCs. Experimental findings showed that CuS-MoO3 (CMS) NCs had substantially more photocatalytic degradation activity than pure MoO3 and CuS nanoparticles (NPs). The prepared CMS NCs were then used for electrochemical analysis of Dopamine (DA). Electroanalytical results showed that the CMS NCs had enhanced electrochemical activity towards DA. The constructed sensor has a limit of detection of (6.61 µM) and proved that it is capable of being a sensor.
{"title":"Fabrication of CuS-MoO3 nanocomposite for high-performance photocatalysis and biosensing","authors":"E. Vinay Kumar , T.L. Soundarya , B.E. Kumara Swamy , Anitha , G. Nagaraju","doi":"10.1016/j.molstruc.2024.140823","DOIUrl":"10.1016/j.molstruc.2024.140823","url":null,"abstract":"<div><div>The design and development of highly efficient nanostructure materials for photocatalytic and electrochemical applications is very necessary. In this study, CuS-MoO<sub>3</sub> nanocomposite (NCs) was fabricated using a simple wet impregnation process and the photodegradation potential for 8 major hazardous dyes and electrochemical sensing of Dopamine was investigated. X-ray diffraction (XRD), Fourier transform - Infrared spectroscopy (FTIR), UV-Vis spectroscopy (UV-Vis), Photoluminescence spectroscopy (PL), Scanning Electron Microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDX) and Transmission Electron Microscopy (TEM) were employed for characterization. Fabricated NCs are made up of CuS in the hexagonal phase and MoO<sub>3</sub> in the orthorhombic phase, both of which react to UV light. Optical and electrochemical impedance spectroscopy (EIS) results show that improved photocatalytic performance is related to increased UV light spectrum sensitivity, inhibited charge carrier recombination, and decreased band gap energy in the NCs. Experimental findings showed that CuS-MoO<sub>3</sub> (CMS) NCs had substantially more photocatalytic degradation activity than pure MoO<sub>3</sub> and CuS nanoparticles (NPs). The prepared CMS NCs were then used for electrochemical analysis of Dopamine (DA). Electroanalytical results showed that the CMS NCs had enhanced electrochemical activity towards DA. The constructed sensor has a limit of detection of (6.61 µM) and proved that it is capable of being a sensor.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140823"},"PeriodicalIF":4.0,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757523","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-23DOI: 10.1016/j.molstruc.2024.140815
Mahmood Ahmed , Sehar Basheer , Mohammed H. AL Mughram , Dure Najaf Iqbal , Shaista Qamar , Ahmad Saeed , Rida Batool , Mudassar Sanaullah , Hussain Raza , Riaz Hussain
Curcumin, a polyphenolic compound found in turmeric, has demonstrated various therapeutic properties such as anti-inflammatory, antioxidant, and anti-cancer effects. However, its clinical application is limited by its poor bioavailability, which stems from its low solubility, rapid metabolism, and quick systemic elimination. Modifications in the chemical structure of curcumin have been employed to improve its pharmacokinetic properties. Incorporating various functional groups into the curcumin molecule can significantly impact its activity. Creating hybrid molecules by combining curcumin with other bioactive compounds can result in synergistic effects. The structural development of curcumin aims to enhance its therapeutic efficacy by improving its bioavailability, stability, and specific activity against various diseases. These new molecules could offer improved potency and target specific therapeutic areas more effectively. This review explores the serendipitous discoveries and rational design approaches that have contributed to curcumin's development as a potent therapeutic agent which can unlock a broader spectrum of therapeutic applications.
{"title":"Structural development of curcumin: A natural product arsenal for diverse therapeutic targets- seizing opportunities through serendipity and rational design","authors":"Mahmood Ahmed , Sehar Basheer , Mohammed H. AL Mughram , Dure Najaf Iqbal , Shaista Qamar , Ahmad Saeed , Rida Batool , Mudassar Sanaullah , Hussain Raza , Riaz Hussain","doi":"10.1016/j.molstruc.2024.140815","DOIUrl":"10.1016/j.molstruc.2024.140815","url":null,"abstract":"<div><div>Curcumin, a polyphenolic compound found in turmeric, has demonstrated various therapeutic properties such as anti-inflammatory, antioxidant, and anti-cancer effects. However, its clinical application is limited by its poor bioavailability, which stems from its low solubility, rapid metabolism, and quick systemic elimination. Modifications in the chemical structure of curcumin have been employed to improve its pharmacokinetic properties. Incorporating various functional groups into the curcumin molecule can significantly impact its activity. Creating hybrid molecules by combining curcumin with other bioactive compounds can result in synergistic effects. The structural development of curcumin aims to enhance its therapeutic efficacy by improving its bioavailability, stability, and specific activity against various diseases. These new molecules could offer improved potency and target specific therapeutic areas more effectively. This review explores the serendipitous discoveries and rational design approaches that have contributed to curcumin's development as a potent therapeutic agent which can unlock a broader spectrum of therapeutic applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140815"},"PeriodicalIF":4.0,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748198","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-23DOI: 10.1016/j.molstruc.2024.140843
Zeinab Gholamrezaei, Atekeh Tarahhomi
Novel thiophosphoric triamide (S)P[NC4H8O]3 (PS, compound 1) and silver(I) two-dimensional coordination polymer derived from it ([Ag(I)3(PS)2(NO3)3]n, 2) as the first coordination polymer derived form a S-donor mono-dentate thiophosphoric triamide ligand were synthesized and structurally studied. The structures crystallize in the monoclinic system with space group P21/n for PS and C2/c for Ag(I) complex. The asymmetric unit consists of one complete molecule for 1 and of two Ag(I) ion, one PS ligand, one nitrate anion as well as one-half of a nitrate anion for 2. The infinite array of [Ag(I)3(PS)2(NO3)3]n is composed of the two different coordination modes of two- and five-coordinate Ag(I) with metal center environment of a near linear of Ag(S)2 and a highly distorted square pyramidal of Ag(O)4(S). Intermolecular interactions are addressed by Hirshfeld surface (HS) analysis showing C—H…O hydrogen bonds (in 1 and 2) and Ag…O contacts (in 2) as dominant interactions to form the crystal packing cohesion. A molecular docking simulation was performed to study interactions and binding modes between 1 and 2 with target proteins of SARS-CoV-2 and Monkeypox showing an acceptable interaction tendency with maximum binding affinities of around −6 (for CoV-2) and −8 (for Mpox) kcal/mol for Ag(I) coordination polymer 2. For a further investigation of the Ag(I)—O/S contacts, theoretical QTAIM and NBO calculations were run suggesting that these contacts are closed-shell (mainly ionic) in nature.
{"title":"A novel silver(I) two-dimensional coordination polymer of thiophosphoric triamide ligand with two different coordination modes: Experimental, theoretical and molecular docking study","authors":"Zeinab Gholamrezaei, Atekeh Tarahhomi","doi":"10.1016/j.molstruc.2024.140843","DOIUrl":"10.1016/j.molstruc.2024.140843","url":null,"abstract":"<div><div>Novel thiophosphoric triamide (S)P[NC<sub>4</sub>H<sub>8</sub>O]<sub>3</sub> (PS, compound <strong>1</strong>) and silver(I) two-dimensional coordination polymer derived from it ([Ag<sup>(I)</sup><sub>3</sub>(PS)<sub>2</sub>(NO<sub>3</sub>)<sub>3</sub>]<sub>n</sub>, <strong>2</strong>) as the first coordination polymer derived form a <em>S</em>-donor mono-dentate thiophosphoric triamide ligand were synthesized and structurally studied. The structures crystallize in the monoclinic system with space group <em>P</em>2<sub>1</sub>/<em>n</em> for PS and <em>C</em>2<em>/c</em> for Ag<sup>(I)</sup> complex. The asymmetric unit consists of one complete molecule for <strong>1</strong> and of two Ag<sup>(I)</sup> ion, one PS ligand, one nitrate anion as well as one-half of a nitrate anion for <strong>2</strong>. The infinite array of [Ag<sup>(I)</sup><sub>3</sub>(PS)<sub>2</sub>(NO<sub>3</sub>)<sub>3</sub>]<sub>n</sub> is composed of the two different coordination modes of two- and five-coordinate Ag<sup>(I)</sup> with metal center environment of a near linear of Ag(S)<sub>2</sub> and a highly distorted square pyramidal of Ag(O)<sub>4</sub>(S). Intermolecular interactions are addressed by Hirshfeld surface (HS) analysis showing C—H…O hydrogen bonds (in <strong>1</strong> and <strong>2</strong>) and Ag…O contacts (in <strong>2</strong>) as dominant interactions to form the crystal packing cohesion. A molecular docking simulation was performed to study interactions and binding modes between <strong>1</strong> and <strong>2</strong> with target proteins of SARS-CoV-2 and Monkeypox showing an acceptable interaction tendency with maximum binding affinities of around −6 (for CoV-2) and −8 (for Mpox) kcal/mol for Ag<sup>(I)</sup> coordination polymer <strong>2</strong>. For a further investigation of the Ag<sup>(I)</sup>—O/S contacts, theoretical QTAIM and NBO calculations were run suggesting that these contacts are closed-shell (mainly ionic) in nature.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140843"},"PeriodicalIF":4.0,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The novel organic-inorganic hybrid compound, N,N’-di(4-ethyl aminomethyl)pyridinium pentachloride antimonate (III), designated as (C8H14N2)[SbCl5], was synthesized and crystallized through a slow evaporation technique to facilitate comprehensive analysis of its crystal structure and molecular composition. Single-crystal X-ray diffraction revealed that this supramolecular compound crystallizes in the centrosymmetric space group P21/n within the orthorhombic system. The unit cell parameters were determined as follows: a = 10.8365(3) Å, b = 11.8067(3) Å, c = 12.0281(3) Å, and β = 106.920(3)°. The crystal structure was solved using direct methods and refined via the least squares technique, yielding final values of R1 = 0.0218 and wR2 = 0.0444. To further confirm the structure's stability and coherence, we investigated various interaction types and the contribution of hydrogen bonding to the overall molecular interactions through Hirshfeld surface analysis. This analysis, complemented by 2D fingerprint plots, highlighted the predominance of Cl⋯H/H⋯Cl interactions, which accounted for 59.1 % of the total interactions. Additionally, the study of crystal voids indicated that 7.1 % of the unit cell volume is composed of void space, contributing to the mechanical strength of the compound. Furthermore, FTIR spectroscopy and Raman scattering were utilized to identify the functional and molecular groups within the crystal by analyzing their vibrational modes.
合成了新型有机-无机杂化化合物N，N′-二（4-乙基氨基甲基）五氯化吡啶锑酸盐（III），命名为（C8H14N2）[SbCl5]，并通过慢蒸发技术进行了结晶，便于对其晶体结构和分子组成进行综合分析。单晶x射线衍射结果表明，该超分子化合物在正交体系的中心对称空间群P21/n中结晶。测定的胞元参数为：a = 10.8365(3) Å， b = 11.8067(3) Å， c = 12.0281(3) Å， β = 106.920(3)°。采用直接法求解晶体结构，并通过最小二乘技术进行细化，得到最终值R1 = 0.0218, wR2 = 0.0444。为了进一步确认结构的稳定性和相干性，我们通过Hirshfeld表面分析研究了各种相互作用类型以及氢键对整体分子相互作用的贡献。该分析，辅以二维指纹图谱，突出了Cl⋯H/H⋯Cl相互作用的优势，占总相互作用的59.1%。此外，晶体空洞的研究表明，7.1%的单位晶胞体积是由空洞空间组成的，这有助于化合物的机械强度。此外，利用FTIR光谱和拉曼散射技术，通过分析晶体的振动模式，鉴定了晶体内部的官能团和分子基团。
{"title":"Comprehensive analysis of a novel antimony-based organic-inorganic hybrid material: structural, vibrational, and hirshfeld surface investigations of (C8H14N2)[SbCl5]","authors":"Amin Alibi , Nour Elleuch , Sergiu Shova , Mohamed Boujelbene","doi":"10.1016/j.molstruc.2024.140857","DOIUrl":"10.1016/j.molstruc.2024.140857","url":null,"abstract":"<div><div>The novel organic-inorganic hybrid compound, N,N’-di(4-ethyl aminomethyl)pyridinium pentachloride antimonate (III), designated as (C<sub>8</sub>H<sub>14</sub>N<sub>2</sub>)[SbCl<sub>5</sub>], was synthesized and crystallized through a slow evaporation technique to facilitate comprehensive analysis of its crystal structure and molecular composition. Single-crystal X-ray diffraction revealed that this supramolecular compound crystallizes in the centrosymmetric space group P21/n within the orthorhombic system. The unit cell parameters were determined as follows: a = 10.8365(3) Å, b = 11.8067(3) Å, c = 12.0281(3) Å, and β = 106.920(3)°. The crystal structure was solved using direct methods and refined via the least squares technique, yielding final values of R<sub>1</sub> = 0.0218 and wR<sub>2</sub> = 0.0444. To further confirm the structure's stability and coherence, we investigated various interaction types and the contribution of hydrogen bonding to the overall molecular interactions through Hirshfeld surface analysis. This analysis, complemented by 2D fingerprint plots, highlighted the predominance of Cl⋯H/H⋯Cl interactions, which accounted for 59.1 % of the total interactions. Additionally, the study of crystal voids indicated that 7.1 % of the unit cell volume is composed of void space, contributing to the mechanical strength of the compound. Furthermore, FTIR spectroscopy and Raman scattering were utilized to identify the functional and molecular groups within the crystal by analyzing their vibrational modes.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140857"},"PeriodicalIF":4.0,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757528","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nowadays, research is mostly focused on developing luminous materials. Specifically, compounds based on inorganic phosphorus have found widespread use in a variety of applications, like radiation dosimetry, field emission displays (FEDs), cathode ray tubes (CRTs), lamp industries, and white light emitting diodes (WLEDs). In order to achieve white light emission, we successfully synthesized single-host K2NaAlF6 co-doped with Dy3+/Eu3+ in this study utilizing the pechini sol-gel approach. Under UV light, the synthesized samples' luminescence characteristics were examined. XRD analysis verified K2NaAlF6's phase purity. The phosphor materials have a tendency to aggregate, as seen by SEM pictures. The K2NaAlF6:Dy3+ doped phosphors showed good excitation at 349 nm in photoluminescence (PL) experiments, with strong emission bands at 489 nm (blue) and 576 nm (yellow). Strong orange emissions were seen for K2NaAlF6: Eu3+ doped phosphors at 595 nm and 614 nm, which correspond to the 5D0→7F1 and 5D0→7F2 transitions in Eu3+ ions. When these rare earths were co-doped, intense red, yellow, and blue emissions were produced. The Commission Internationale de l'Eclairage (CIE) coordinates were used to calculate the colour characteristics of the luminous produced samples. Consequently, these results imply that Dy3+/Eu3+ co-doped K2NaAlF6 phosphors, when stimulated by UV LEDs, could be appropriate for creating reddish-orange and warm white lighting systems.
{"title":"Optical investigation of Dy3+/ Eu3+ co-activated K2NaAlF6 fluorophosphor for color tunable lighting system: Structural analysis and warm light generation","authors":"A.V. Bharati , Balvinder Talwar , Sanjogta Meshram","doi":"10.1016/j.molstruc.2024.140831","DOIUrl":"10.1016/j.molstruc.2024.140831","url":null,"abstract":"<div><div>Nowadays, research is mostly focused on developing luminous materials. Specifically, compounds based on inorganic phosphorus have found widespread use in a variety of applications, like radiation dosimetry, field emission displays (FEDs), cathode ray tubes (CRTs), lamp industries, and white light emitting diodes (WLEDs). In order to achieve white light emission, we successfully synthesized single-host K<sub>2</sub>NaAlF<sub>6</sub> co-doped with Dy<sup>3+</sup>/Eu<sup>3+</sup> in this study utilizing the pechini sol-gel approach. Under UV light, the synthesized samples' luminescence characteristics were examined. XRD analysis verified K<sub>2</sub>NaAlF<sub>6</sub>'s phase purity. The phosphor materials have a tendency to aggregate, as seen by SEM pictures. The K<sub>2</sub>NaAlF<sub>6</sub>:Dy<sup>3+</sup> doped phosphors showed good excitation at 349 nm in photoluminescence (PL) experiments, with strong emission bands at 489 nm (blue) and 576 nm (yellow). Strong orange emissions were seen for K<sub>2</sub>NaAlF<sub>6</sub>: Eu<sup>3+</sup> doped phosphors at 595 nm and 614 nm, which correspond to the <sup>5</sup>D<sub>0</sub>→<sup>7</sup>F<sub>1</sub> and <sup>5</sup>D<sub>0</sub>→<sup>7</sup>F<sub>2</sub> transitions in Eu<sup>3+</sup> ions. When these rare earths were co-doped, intense red, yellow, and blue emissions were produced. The Commission Internationale de l'Eclairage (CIE) coordinates were used to calculate the colour characteristics of the luminous produced samples. Consequently, these results imply that Dy<sup>3+</sup>/Eu<sup>3+</sup> co-doped K<sub>2</sub>NaAlF<sub>6</sub> phosphors, when stimulated by UV LEDs, could be appropriate for creating reddish-orange and warm white lighting systems.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140831"},"PeriodicalIF":4.0,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Selective targeting by a therapeutic agent is of significant importance in the development of a medicinally important compound. In the present work, we report preferential inhibition of pepsin by cinnamaldehyde-based hydrazone schiff bases over trypsin, keeping in view the significance of the development of protease inhibitors. The results revealed the significance of these hydrazone-hybrid molecules of cinnamaldehyde in inhibiting pepsin and trypsin at respective concentrations of 1 × 10−8 M and 1 × 10−7 M Compounds 2 and 7 demonstrated the highest inhibition, with approximately 79 % and 80 % at the respective concentrations for trypsin and pepsin. The respective IC50 values were found to be 4.4 nM and 0.76 nM. The findings from the in vitro experiments were authenticated by in silico studies.
{"title":"Cinnamaldehyde-based hydrazone schiff bases as inhibitors of pepsin and trypsin: A comparative study","authors":"Chanchal Vashisth , Nitin Kumar Verma , Neera Raghav","doi":"10.1016/j.molstruc.2024.140845","DOIUrl":"10.1016/j.molstruc.2024.140845","url":null,"abstract":"<div><div>Selective targeting by a therapeutic agent is of significant importance in the development of a medicinally important compound. In the present work, we report preferential inhibition of pepsin by cinnamaldehyde-based hydrazone schiff bases over trypsin, keeping in view the significance of the development of protease inhibitors. The results revealed the significance of these hydrazone-hybrid molecules of cinnamaldehyde in inhibiting pepsin and trypsin at respective concentrations of 1 × 10<sup>−8</sup> M and 1 × 10<sup>−7</sup> M Compounds 2 and 7 demonstrated the highest inhibition, with approximately 79 % and 80 % at the respective concentrations for trypsin and pepsin. The respective IC<sub>50</sub> values were found to be 4.4 nM and 0.76 nM. The findings from the <em>in vitro</em> experiments were authenticated by <em>in silico</em> studies.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140845"},"PeriodicalIF":4.0,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748197","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-11-23DOI: 10.1016/j.molstruc.2024.140846
Marta Bugaj-Zarębska, Jarosław Jaźwiński
Geometry investigation of compounds which can exist in the form of different, mutually interconverting stereoisomers/rotamers is still the subject of interest. NMR spectroscopy is very helpful in such structural studies. Especially 15N NMR spectroscopy, which is known to be sensitive to structural changes in remote parts of molecules, is expected to be useful for the examination of n,π-conjugated systems as enaminones. In the present work, 15N NMR spectroscopy was applied to the study series of enaminones of type R1R2N-CH=CH-C(O)H and R1R2N-CH=CH-C(O)Me. Measurements at low temperatures (-60 and -90°C) in various solvents such as methanol-d4, acetone-d6, methylene chloride-d2, and chloroform-d, using various compound concentrations, enabled the observation of signals of individual rotamers and allowed us to find relationships between the 15N chemical shifts and the structure of compounds. The experimental data was supplemented by DFT/6-311++G(2d,p) calculations of the shielding constants and the indirect spin-spin coupling constants. Topological analysis using Atom-In-Molecule approach revealed, in addition to the presence of intramolecular NH...O hydrogen bonds in some rotamers, also non-covalent interactions of NH...HCH2, =O...H3C, and H2CH...HCH2 in Z rotamers. Theoretical spin-spin indirect coupling constants including Ramsey paramagnetic spin-orbit and diamagnetic spin-orbit contributions turned out to be a convenient descriptor of noncovalent interactions.
{"title":"15N NMR spectroscopy in the investigation of the structure of enaminones","authors":"Marta Bugaj-Zarębska, Jarosław Jaźwiński","doi":"10.1016/j.molstruc.2024.140846","DOIUrl":"10.1016/j.molstruc.2024.140846","url":null,"abstract":"<div><div>Geometry investigation of compounds which can exist in the form of different, mutually interconverting stereoisomers/rotamers is still the subject of interest. NMR spectroscopy is very helpful in such structural studies. Especially <sup>15</sup>N NMR spectroscopy, which is known to be sensitive to structural changes in remote parts of molecules, is expected to be useful for the examination of n,π-conjugated systems as enaminones. In the present work, <sup>15</sup>N NMR spectroscopy was applied to the study series of enaminones of type R<sup>1</sup>R<sup>2</sup>N-CH=CH-C(O)H and R<sup>1</sup>R<sup>2</sup>N-CH=CH-C(O)Me. Measurements at low temperatures (-60 and -90°C) in various solvents such as methanol-<em>d<sub>4</sub></em>, acetone-<em>d<sub>6</sub></em>, methylene chloride-<em>d<sub>2</sub></em>, and chloroform-<em>d</em>, using various compound concentrations, enabled the observation of signals of individual rotamers and allowed us to find relationships between the <sup>15</sup>N chemical shifts and the structure of compounds. The experimental data was supplemented by DFT/6-311++G(2d,p) calculations of the shielding constants and the indirect spin-spin coupling constants. Topological analysis using Atom-In-Molecule approach revealed, in addition to the presence of intramolecular NH<sup>...</sup>O hydrogen bonds in some rotamers, also non-covalent interactions of NH<sup>...</sup>HCH<sub>2</sub>, =O<sup>...</sup>H<sub>3</sub>C, and H<sub>2</sub>CH<sup>...</sup>HCH<sub>2</sub> in <em>Z</em> rotamers. Theoretical spin-spin indirect coupling constants including Ramsey paramagnetic spin-orbit and diamagnetic spin-orbit contributions turned out to be a convenient descriptor of noncovalent interactions.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140846"},"PeriodicalIF":4.0,"publicationDate":"2024-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748200","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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