A series of 2,6-bisarylidene-4-(t.-butyl)cyclohexanones 5(a-h) have been synthesised using Claisen–Schmit condensation and the resultant analogy were characterized by FT-IR, 1H NMR, and 13C NMR spectral techniques. The crystal structure of the three synthesised organic compounds 5a, 5b and 5c have been determined using X-ray diffraction (XRD) analysis. A quantitative investigation of intermolecular interactions was conducted using two-dimensional fingerprint plots and three-dimensional Hirshfeld surface (3D-HS) analysis and the estimated interaction energies and energy frames were discussed. Utilizing the density functional theory (DFT) the quantum phenomena of synthesized compounds were calculated and investigation on prohibited energy gap by computing frontier molecular orbitals, namely HOMO-LUMO, was also recorded. The physiochemical and pharmacokinetic features of the synthesised compounds 5(a-h) were computed and analyzed using the SwissADME online application. Synthesized compounds were screened by docking investigations utilizing the PDB codes 3ert, 1smd, 1smd, 1htb, 1drf, 3nby, 4tzk and 6fe2. the results confirmed that all the drug candidates selected found to enhance the binding affinities against each of those mentioned proteins. Furthermore, the anti-breast cancer potential of the drug candidates has been evaluated based on the docking results. Comparable results have been obtained for the produced compounds against the regular drugs, the former demonstrated a fair efficacy against breast cancer.
{"title":"Physiochemical properties optimization of synthetic bio-destructible 2,6-bisarylidene-4-(t.-butyl)cyclohexanones to select a potential anti-cancer drug contender","authors":"Janarthanan Sekar, Meenambigai Ganesan, Kavitha Manivel, Pazhamalai Srinivasan","doi":"10.1016/j.molstruc.2024.140836","DOIUrl":"10.1016/j.molstruc.2024.140836","url":null,"abstract":"<div><div>A series of 2,6-bisarylidene-4-(t.-butyl)cyclohexanones <strong>5(a-h</strong>) have been synthesised using Claisen–Schmit condensation and the resultant analogy were characterized by FT-IR, <sup>1</sup>H NMR, and <sup>13</sup>C NMR spectral techniques. The crystal structure of the three synthesised organic compounds <strong>5a, 5b</strong> and <strong>5c</strong> have been determined using X-ray diffraction (XRD) analysis. A quantitative investigation of intermolecular interactions was conducted using two-dimensional fingerprint plots and three-dimensional Hirshfeld surface (3D-HS) analysis and the estimated interaction energies and energy frames were discussed. Utilizing the density functional theory (DFT) the quantum phenomena of synthesized compounds were calculated and investigation on prohibited energy gap by computing frontier molecular orbitals, namely HOMO-LUMO, was also recorded. The physiochemical and pharmacokinetic features of the synthesised compounds <strong>5(a-h)</strong> were computed and analyzed using the SwissADME online application. Synthesized compounds were screened by docking investigations utilizing the PDB codes 3ert, 1smd, 1smd, 1htb, 1drf, 3nby, 4tzk and 6fe2. the results confirmed that all the drug candidates selected found to enhance the binding affinities against each of those mentioned proteins. Furthermore, the anti-breast cancer potential of the drug candidates has been evaluated based on the docking results. Comparable results have been obtained for the produced compounds against the regular drugs, the former demonstrated a fair efficacy against breast cancer.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140836"},"PeriodicalIF":4.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757518","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}
Precise control of experimental conditions is essential for synthesizing metal-organic frameworks (MOFs) to enable multi-functional detection of antibiotics and nitroaromatic compounds. In this study, three MOFs (Zn-CIP-1, Zn-CIP-2 and Cd-CIP-3) were synthesized using 5-(4-cyanobenzyl)isophthalic acid (5-H2CIP) and 4′-(4′'-pyridyl)-2,4′:6′,4′'-terpyridine ligands (pyterpy) under varying hydrothermal synthesis conditions. Zn-CIP-1 ([Zn(CIP)(pyterpy)]·2H2O) exhibits a two-dimensional layered skeleton structure, while Zn-CIP-2 ([Zn3(CIP)3(pyterpy)2·1·5H2O] and Cd-CIP-3 ([Cd3(CIP)3(pyterpy)2]) are isomorphic crystals with three-dimensional topological structures. Zn-CIP-1 selectively detects metronidazole (MET) and Zn-CIP-2 detects ornidazole (ORN) in aqueous solutions. Cd-CIP-3 exhibits significant fluorescence quenching with MET or ORN. These MOFs can also detect nitrobenzene (NB) in aqueous solutions with different quenching percentages. Experiments and density functional theory reveal that the main quenching mechanism of Zn-CIP-2 includes static/dynamic quenching, competitive absorption, and photo-induced electron transfer. The analysis of weak interactions, electron excitation, and emission processes demonstrates the important role of π-π stacking interactions in electron transfer processes. This study offers insights into the development of multi-functional fluorescent sensors.
{"title":"Three luminescent Zn/Cd-based MOFs for detecting antibiotics/nitroaromatic compounds and quenching mechanisms study","authors":"Xiaoming Song , Qingxia Zhao , Xiufang Hou, Shuai Liu, Leixing Luo, Yixia Ren","doi":"10.1016/j.molstruc.2024.140813","DOIUrl":"10.1016/j.molstruc.2024.140813","url":null,"abstract":"<div><div>Precise control of experimental conditions is essential for synthesizing metal-organic frameworks (MOFs) to enable multi-functional detection of antibiotics and nitroaromatic compounds. In this study, three MOFs (Zn-CIP-1, Zn-CIP-2 and Cd-CIP-3) were synthesized using 5-(4-cyanobenzyl)isophthalic acid (5-H<sub>2</sub>CIP) and 4′-(4′'-pyridyl)-2,4′:6′,4′'-terpyridine ligands (pyterpy) under varying hydrothermal synthesis conditions. Zn-CIP-1 ([Zn(CIP)(pyterpy)]·2H<sub>2</sub>O) exhibits a two-dimensional layered skeleton structure, while Zn-CIP-2 ([Zn<sub>3</sub>(CIP)<sub>3</sub>(pyterpy)<sub>2</sub>·1·5H<sub>2</sub>O] and Cd-CIP-3 ([Cd<sub>3</sub>(CIP)<sub>3</sub>(pyterpy)<sub>2</sub>]) are isomorphic crystals with three-dimensional topological structures. Zn-CIP-1 selectively detects metronidazole (MET) and Zn-CIP-2 detects ornidazole (ORN) in aqueous solutions. Cd-CIP-3 exhibits significant fluorescence quenching with MET or ORN. These MOFs can also detect nitrobenzene (NB) in aqueous solutions with different quenching percentages. Experiments and density functional theory reveal that the main quenching mechanism of Zn-CIP-2 includes static/dynamic quenching, competitive absorption, and photo-induced electron transfer. The analysis of weak interactions, electron excitation, and emission processes demonstrates the important role of π-π stacking interactions in electron transfer processes. This study offers insights into the development of multi-functional fluorescent sensors.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140813"},"PeriodicalIF":4.0,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720946","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 : 2024-11-21DOI: 10.1016/j.molstruc.2024.140820
Hongzhuo Jiao , Yusheng Li , Cheng Yang , Linzhen Li , Boyao Wang , Attalla F. El-kott , Ali S. Alshehri , Sally Negm , Juntao Zhang
A new and efficient nanocatalyst, CS-Pec/Pd NPs, was developed using a simple and effective synthesis approach. This nanocatalyst exhibited outstanding performance and reusability in promoting Suzuki reactions involving variety of aryl halides with phenylboronic acid. The chitosan-pectin (CS-Pec) matrix acted as a reliable bio template, facilitating the in situ reduction and stabilization of Pd nanoparticles, all without the need for harmful chemicals. Pd(0) nanoparticles were evenly dispersed over the functionalized surface of CS-Pec. Detailed characterization of the nanocatalyst was carried out using advanced techniques, including FT-IR, FE-SEM, EDX, TEM, EDS-elemental mapping, and XRD. The CS-Pec/Pd NPs nanocatalyst was tested in Suzuki–Miyaura coupling, demonstrating excellent functional group compatibility and consistently achieving good to high yields of biphenyl products. Moreover, the nanocatalyst displayed superior catalytic activity and maintained high efficiency even after multiple reaction cycles, underscoring its potential as a sustainable and recyclable catalyst. CS-Pec/Pd NPs were successfully utilized to inhibit abnormal angiogenesis and fibrosis at the injury site. The histological test showed an increase in chondrocyte proliferation and cartilage matrix synthesis due to the presence of CS-Pec/Pd NPs, as well as a decrease in the formation of abnormal vasculature. The research revealed that the application of CS-Pec/Pd NPs expedited the recovery process post-injury within a span of three weeks. Additionally, we emphasized the advantageous impact of CS-Pec/Pd NPs on facilitating the development of cartilage in a controlled laboratory environment. Within the field of immunology, the CS-Pec/Pd NPs exhibited a reduction in the levels of TNF-α, IL-1β, MMPs, and p-p65 expression. The cellular redox homeostasis modulation linked to the Nrf2 pathway may be the cause of this phenomenon. The findings of this study ultimately validated the beneficial effects of CS-Pec/Pd NPs in enhancing the restoration of osteoarthritis articular cartilage
{"title":"Green synthesis of Pd nanoparticle embedded into chitosan-pectin polymeric composite as an efficient nanocatalyst in the Suzuki-Miyaura coupling reactions and accelerating the osteoarthritis articular cartilage repair","authors":"Hongzhuo Jiao , Yusheng Li , Cheng Yang , Linzhen Li , Boyao Wang , Attalla F. El-kott , Ali S. Alshehri , Sally Negm , Juntao Zhang","doi":"10.1016/j.molstruc.2024.140820","DOIUrl":"10.1016/j.molstruc.2024.140820","url":null,"abstract":"<div><div>A new and efficient nanocatalyst, CS-Pec/Pd NPs, was developed using a simple and effective synthesis approach. This nanocatalyst exhibited outstanding performance and reusability in promoting Suzuki reactions involving variety of aryl halides with phenylboronic acid. The chitosan-pectin (CS-Pec) matrix acted as a reliable bio template, facilitating the in <em>situ</em> reduction and stabilization of Pd nanoparticles, all without the need for harmful chemicals. Pd(0) nanoparticles were evenly dispersed over the functionalized surface of CS-Pec. Detailed characterization of the nanocatalyst was carried out using advanced techniques, including FT-IR, FE-SEM, EDX, TEM, EDS-elemental mapping, and XRD. The CS-Pec/Pd NPs nanocatalyst was tested in Suzuki–Miyaura coupling, demonstrating excellent functional group compatibility and consistently achieving good to high yields of biphenyl products. Moreover, the nanocatalyst displayed superior catalytic activity and maintained high efficiency even after multiple reaction cycles, underscoring its potential as a sustainable and recyclable catalyst. CS-Pec/Pd NPs were successfully utilized to inhibit abnormal angiogenesis and fibrosis at the injury site. The histological test showed an increase in chondrocyte proliferation and cartilage matrix synthesis due to the presence of CS-Pec/Pd NPs, as well as a decrease in the formation of abnormal vasculature. The research revealed that the application of CS-Pec/Pd NPs expedited the recovery process post-injury within a span of three weeks. Additionally, we emphasized the advantageous impact of CS-Pec/Pd NPs on facilitating the development of cartilage in a controlled laboratory environment. Within the field of immunology, the CS-Pec/Pd NPs exhibited a reduction in the levels of TNF-α, IL-1β, MMPs, and p-p65 expression. The cellular redox homeostasis modulation linked to the Nrf2 pathway may be the cause of this phenomenon. The findings of this study ultimately validated the beneficial effects of CS-Pec/Pd NPs in enhancing the restoration of osteoarthritis articular cartilage</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140820"},"PeriodicalIF":4.0,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748116","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 : 2024-11-21DOI: 10.1016/j.molstruc.2024.140821
Yogeesha N Nayak , Samyak Pandey , Sreedhara Ranganath Pai , Neha S Gandhi , Raksha Nayak , Zhang Xi , Vijay Pandey , Basappa Basappa , Santosh L. Gaonkar
A novel series of formyl-pyrazoline derivatives was synthesised through a well-defined pathway utilising chalcones as key intermediates. These derivatives were characterised using 1H NMR, 13C NMR, FTIR and mass spectrometry. The anti-inflammatory activity was evaluated using the carrageenan-induced paw edema model, revealing a spectrum of anti-inflammatory effects ranging from 30.73 % to 52.29 %. Notably, the ortho-nitrile substituted pyrazoline (5f) exhibited superior anti-inflammatory activity, with a percentage inhibition of 52.29 %, compared to other compounds in the series. Furthermore, the cytotoxic effects on the viability of MCF-7 breast cancer cells were evaluated. Here, the meta-chloro substituted pyrazoline (5d) displayed a significant IC₅₀ value of 14.181 µM. Molecular docking was employed to explore the binding interactions of the protein-ligand complex (PDB: 4COX), and molecular dynamics simulations confirmed the stability of the complex. Additionally, the ADME properties of the derivatives were studied to predict the pharmacokinetics of the synthesised pyrazolines.
{"title":"Design, synthesis, In Silico analysis, anti-inflammatory, and cytotoxicity evaluation of Novel Formyl-Pyrazoline derivatives","authors":"Yogeesha N Nayak , Samyak Pandey , Sreedhara Ranganath Pai , Neha S Gandhi , Raksha Nayak , Zhang Xi , Vijay Pandey , Basappa Basappa , Santosh L. Gaonkar","doi":"10.1016/j.molstruc.2024.140821","DOIUrl":"10.1016/j.molstruc.2024.140821","url":null,"abstract":"<div><div>A novel series of formyl-pyrazoline derivatives was synthesised through a well-defined pathway utilising chalcones as key intermediates. These derivatives were characterised using <sup>1</sup>H NMR, <sup>13</sup>C NMR, FTIR and mass spectrometry. The anti-inflammatory activity was evaluated using the carrageenan-induced paw edema model, revealing a spectrum of anti-inflammatory effects ranging from 30.73 % to 52.29 %. Notably, the ortho-nitrile substituted pyrazoline <strong>(5f)</strong> exhibited superior anti-inflammatory activity, with a percentage inhibition of 52.29 %, compared to other compounds in the series. Furthermore, the cytotoxic effects on the viability of MCF-7 breast cancer cells were evaluated. Here, the meta-chloro substituted pyrazoline <strong>(5d)</strong> displayed a significant IC₅₀ value of 14.181 µM. Molecular docking was employed to explore the binding interactions of the protein-ligand complex (PDB: <span><span>4COX</span><svg><path></path></svg></span>), and molecular dynamics simulations confirmed the stability of the complex. Additionally, the ADME properties of the derivatives were studied to predict the pharmacokinetics of the synthesised pyrazolines.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140821"},"PeriodicalIF":4.0,"publicationDate":"2024-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720929","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Single crystals of the dithiobis-(formamidinium) bis-(hydrogen sulfate) C2H8N4S22+·2HSO4−hybrid compound was growth by slow evaporation method at room temperature. The crystal structure was rediscussed with more detailed structural investigations than the previously reported structure (CCDC 1,876,435). The compound was characterized through several techniques, including Powder X-ray Diffraction (PXRD), Scanning Electron Microscopy (SEM), UV–Visible absorption analysis, and Hirshfeld surface analysis (SHG). Also, this study provides a comprehensive analysis of the Organic-Inorganic Hybrid (OIH) properties under different pressures using the ultrasoft pseudopotential method as implemented on the density functional theory (DFT), with the Perdew-Burke-Ernzerhof (PBE) GGA approximation for exchange-correlation. The paper explores a wide range of characteristics, such as structure, elasticity, morphology, mechanics, and electronics of the title compound and simulates their evolution under hydrostatic pressures ranging from 5 to 20 GPa. As results, significant variations in structure and electronic parameter's values and mechanical properties have been observed. Furthermore, NCI, ELF, Hirshfeld Surface and Molecular docking analysis of the studied hybrid crystalline material have been discussed. Molecular docking simulations were used to assess the examined molecule's possible antibacterial action against the protein SARS-CoV-2 S Omicron Spike B.1.1.529 (PDB ID: 7QO9 and 7QTK).
{"title":"Growth, molecular docking, Hirshfeld surface analysis and first-principles investigation on the structural, morphological and mechanical properties of the OIH hybrid: C2H8N4S22+·2HSO4− under pressure","authors":"Ayoub Eddhimi , Abdellatif Rafik , Burak Tüzün , Gaurav Jhaa , Khalid Yamni , Hafid Zouihri","doi":"10.1016/j.molstruc.2024.140809","DOIUrl":"10.1016/j.molstruc.2024.140809","url":null,"abstract":"<div><div>Single crystals of the dithiobis-(formamidinium) bis-(hydrogen sulfate) C<sub>2</sub>H<sub>8</sub>N<sub>4</sub>S<sub>2</sub><sup>2+</sup>·2HSO<sub>4</sub><sup>−</sup>hybrid compound was growth by slow evaporation method at room temperature. The crystal structure was rediscussed with more detailed structural investigations than the previously reported structure (CCDC 1,876,435). The compound was characterized through several techniques, including Powder X-ray Diffraction (PXRD), Scanning Electron Microscopy (SEM), UV–Visible absorption analysis, and Hirshfeld surface analysis (SHG). Also, this study provides a comprehensive analysis of the Organic-Inorganic Hybrid (OIH) properties under different pressures using the ultrasoft pseudopotential method as implemented on the density functional theory (DFT), with the Perdew-Burke-Ernzerhof (PBE) GGA approximation for exchange-correlation. The paper explores a wide range of characteristics, such as structure, elasticity, morphology, mechanics, and electronics of the title compound and simulates their evolution under hydrostatic pressures ranging from 5 to 20 GPa. As results, significant variations in structure and electronic parameter's values and mechanical properties have been observed. Furthermore, NCI, ELF, Hirshfeld Surface and Molecular docking analysis of the studied hybrid crystalline material have been discussed. Molecular docking simulations were used to assess the examined molecule's possible antibacterial action against the protein SARS-CoV-2 S Omicron Spike B.1.1.529 (PDB ID: <span><span>7QO9</span><svg><path></path></svg></span> and <span><span>7QTK</span><svg><path></path></svg></span>).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140809"},"PeriodicalIF":4.0,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748112","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 : 2024-11-20DOI: 10.1016/j.molstruc.2024.140781
Franklin Ebenazer A․ , Saravanabhanvan Munusamy , Sampathkumar N․ , Ramesh Shanmugam , Shabbir Muhammad , Aijaz Rasool Chaudhry , Sivarama Krishna Lakkaboyana , Herri Trilaksana , Reddi Mohan Naidu Kalla , Jaewoong Lee , Praveenkumar Seepana
The study explores the optical and nonlinear optical (NLO) properties of 2-imino [N- (N'-amido phenyl)] chromophore, a compound with potential in photonic applications. The compound was produced and crystallized using a slow evaporation approach using ethanol as solvent, and spectroscopy techniques were used to characterize it. The molecular structure of the compound was determined using FT-IR and NMR spectral methods. The crystal's structure was found via SCXRD analysis, showing a monoclinic system with a P21/c space group. The UV–Vis-NIR spectrum showed good transmittance over the visible region, with lower cutoff wavelengths of 338 nm and optical band gaps of 3.17 eV. The grown crystal exhibited a χ3 value of 2.89 × 10−8esu, making it valuable for non-linear optical applications. Quantum computational analysis was used to investigate molecular architectures, topologies, and molecule-level third-order NLO response. The compound exhibited a planar molecular geometry, with an average third-order NLO polarizability of 69.65 × 10−36 esu. The study also examined quantum chemically computed UV–visible spectra and electron density difference maps, as well as the density of states and molecular electrostatic potentials. In addition to highlighting the relationship between structure and characteristics, our current study of synthesized compounds highlights the potential of photonic applications.
{"title":"Synthesis, spectral, crystal structure, linear and NLO properties of quinoline Schiff base: Combined experimental and DFT calculations","authors":"Franklin Ebenazer A․ , Saravanabhanvan Munusamy , Sampathkumar N․ , Ramesh Shanmugam , Shabbir Muhammad , Aijaz Rasool Chaudhry , Sivarama Krishna Lakkaboyana , Herri Trilaksana , Reddi Mohan Naidu Kalla , Jaewoong Lee , Praveenkumar Seepana","doi":"10.1016/j.molstruc.2024.140781","DOIUrl":"10.1016/j.molstruc.2024.140781","url":null,"abstract":"<div><div>The study explores the optical and nonlinear optical (NLO) properties of 2-imino [N- (N'-amido phenyl)] chromophore, a compound with potential in photonic applications. The compound was produced and crystallized using a slow evaporation approach using ethanol as solvent, and spectroscopy techniques were used to characterize it. The molecular structure of the compound was determined using FT-IR and NMR spectral methods. The crystal's structure was found via SCXRD analysis, showing a monoclinic system with a P2<sub>1</sub>/c space group. The UV–Vis-NIR spectrum showed good transmittance over the visible region, with lower cutoff wavelengths of 338 nm and optical band gaps of 3.17 eV. The grown crystal exhibited a χ3 value of 2.89 × 10<sup>−8</sup>esu, making it valuable for non-linear optical applications. Quantum computational analysis was used to investigate molecular architectures, topologies, and molecule-level third-order NLO response. The compound exhibited a planar molecular geometry, with an average third-order NLO polarizability of 69.65 × 10<sup>−36</sup> esu. The study also examined quantum chemically computed UV–visible spectra and electron density difference maps, as well as the density of states and molecular electrostatic potentials. In addition to highlighting the relationship between structure and characteristics, our current study of synthesized compounds highlights the potential of photonic applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140781"},"PeriodicalIF":4.0,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720944","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 : 2024-11-20DOI: 10.1016/j.molstruc.2024.140754
Xinru Gong , Zi'ang Chen , Jiayu Zeng , Siyi Zhong , Ang Zhou , Tingli Ma , Xiaolin Guo , Hongxiao Jin , Dingfeng Jin
Nanostructured Cu-doped MnCo2O4@3D nickel foam (CuMCO@NF) was synthesized by a simple hydrothermal method, which exhibited superior catalytic performance for photothermal preferential oxidation of CO than the powder CuMCO catalyst. With the support of the nickel foam, the morphology of the catalyst transforms from porous blocks of powder CuMCO catalyst to the sword-like arrayed nanostructure of CuMCO@NF, which greatly improved the light absorption of the catalyst. Under 2.5 suns, the CO conversion of 0.5CuMCO@NF with the Cu/Mn molar ratio of 0.5 reaches 90.5 % at the velocity of 60,000 mL·h-1·g-1. Compared to the powder samples, the nanostructured catalysts exhibited higher catalytic activity both at higher velocity and lower light intensity, which benefits from the lower mass transfer resistance and higher light absorption of the nanostructured catalysts. In addition, the stable existence of the adsorbed oxygen species in 0.5CuMCO@NF under the reaction atmosphere contributes to its superior cycling stability than powder 0.5CuMCO catalyst.
{"title":"Nanostructured Cu Doped MnCo2O4@NF catalyst for boosted solar light-driven photothermal CO-PROX reaction","authors":"Xinru Gong , Zi'ang Chen , Jiayu Zeng , Siyi Zhong , Ang Zhou , Tingli Ma , Xiaolin Guo , Hongxiao Jin , Dingfeng Jin","doi":"10.1016/j.molstruc.2024.140754","DOIUrl":"10.1016/j.molstruc.2024.140754","url":null,"abstract":"<div><div>Nanostructured Cu-doped MnCo<sub>2</sub>O<sub>4</sub>@3D nickel foam (CuMCO@NF) was synthesized by a simple hydrothermal method, which exhibited superior catalytic performance for photothermal preferential oxidation of CO than the powder CuMCO catalyst. With the support of the nickel foam, the morphology of the catalyst transforms from porous blocks of powder CuMCO catalyst to the sword-like arrayed nanostructure of CuMCO@NF, which greatly improved the light absorption of the catalyst. Under 2.5 suns, the CO conversion of 0.5CuMCO@NF with the Cu/Mn molar ratio of 0.5 reaches 90.5 % at the velocity of 60,000 mL·h<sup>-1</sup>·g<sup>-1</sup>. Compared to the powder samples, the nanostructured catalysts exhibited higher catalytic activity both at higher velocity and lower light intensity, which benefits from the lower mass transfer resistance and higher light absorption of the nanostructured catalysts. In addition, the stable existence of the adsorbed oxygen species in 0.5CuMCO@NF under the reaction atmosphere contributes to its superior cycling stability than powder 0.5CuMCO catalyst.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140754"},"PeriodicalIF":4.0,"publicationDate":"2024-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720284","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 : 2024-11-19DOI: 10.1016/j.molstruc.2024.140720
Abdelraheem M. Ahmed , Moustafa O. Aboelez , Hend A.A. Ezelarab , Ahmed Khodairy , Abdelfattah Hassan , Marium Abo User , Hanan Salah
A new series of 2-(s-triazolylsulfanyl) moiety connected with N-arylacetamides 8a-e, 1-aryl ethanones 10a-c, acetate 12a, acetonitrile 12b, and 2-propane 12c were synthesized via the reaction of 5,5′-(butane-1,4-diyl)bis(4-phenyl-4H-1,2,4-triazole-3-thiol) (6) with 2‑chloro-N-arylacetamides 7a-e, phenacyl bromides 9a-c, ethyl chloroacetate 11a, chloroacetonitrile 11b, or 2-bromopropane 11c under PTC conditions. Mannich bases 14a,b were synthesized by reacting compound 6 with formaldehyde and morpholine 13a or piperidine 13b. The structure of the new products has been characterized by IR, NMR, and their elemental analyses.
These newly designed scaffolds were designed as efficient anti-proliferative EGFRWT and EGFRT790M kinase inhibitory agents. Scaffolds 8c, 10b, and 12c were established as the most potent anti-proliferative derivatives on various tested cancer cell panels with highly remarkable IC50 values compared to the reference drugs erlotinib and doxorubicin. Moreover, compounds 8c, 10b, and 12c demonstrated a favorable safety profile when tested against the normal WI-38 line, besides their exceptional selectivity as a dual kinase inhibitor, particularly targeting EGFRWT and EGFRT790M, where they were more potent than erlotinib and gefitinib, with IC50 values of (0.30 and 11.47 µM), (0.38 and 11.57 µM), (0.33 and 13.12 µM), and (0.37 and 21.56 µM), respectively. Furthermore, its apoptotic triggering capability was investigated by evaluating apoptotic markers: Caspases-3, Caspases-9, Bcl-2, Bax, and Bax/Bcl-2 ratio expression levels.
The docking outcomes of the designed scaffolds 8c, 10a, 12c, and 14b in the ATP-binding sites of both EGFRWT and EGFRT790M agreed with the in vitro results. Besides, Molecular dynamics simulations via iMODs server evaluated the stability of protein-8c complexes. Also, the in silico ADME properties’ examination of the most promising EGFR inhibitory compounds 8c, 10b, and 12cvia the egg-boiled method clarified acceptable lipophilicity, GIT absorption, and blood-brain barrier penetration. So, our designed analogs, specifically 8c and 12c, own prospective anti-proliferative and dual EGFRWT and EGFRT790M kinases’ inhibitory properties, making them efficient candidates for further therapeutic amelioration in the future.
{"title":"New S- and N-alkyl functionalized bis-1,2,4-Triazolyl-based derivatives as potential dual EGFRWT and EGFRT790M inhibitors: Synthesis, anti-proliferative evaluation, molecular docking study and ADMET studies","authors":"Abdelraheem M. Ahmed , Moustafa O. Aboelez , Hend A.A. Ezelarab , Ahmed Khodairy , Abdelfattah Hassan , Marium Abo User , Hanan Salah","doi":"10.1016/j.molstruc.2024.140720","DOIUrl":"10.1016/j.molstruc.2024.140720","url":null,"abstract":"<div><div>A new series of 2-(<em>s</em>-triazolylsulfanyl) moiety connected with <em>N</em>-arylacetamides <strong>8a-e</strong>, 1-aryl ethanones <strong>10a-c</strong>, acetate <strong>12a</strong>, acetonitrile <strong>12b,</strong> and 2-propane <strong>12c</strong> were synthesized <em>via</em> the reaction of 5,5′-(butane-1,4-diyl)bis(4-phenyl-4H-1,2,4-triazole-3-thiol) <strong>(6)</strong> with 2‑chloro-<em>N</em>-arylacetamides <strong>7a-e</strong>, phenacyl bromides <strong>9a-c</strong>, ethyl chloroacetate <strong>11a</strong>, chloroacetonitrile <strong>11b,</strong> or 2-bromopropane <strong>11c</strong> under PTC conditions. Mannich bases <strong>14a,b</strong> were synthesized by reacting compound <strong>6</strong> with formaldehyde and morpholine <strong>13a</strong> or piperidine <strong>13b</strong>. The structure of the new products has been characterized by IR, NMR, and their elemental analyses.</div><div>These newly designed scaffolds were designed as efficient anti-proliferative EGFR<sup>WT</sup> and EGFR<sup>T790M</sup> kinase inhibitory agents. Scaffolds <strong>8c, 10b</strong>, and <strong>12c</strong> were established as the most potent anti-proliferative derivatives on various tested cancer cell panels with highly remarkable IC<sub>50</sub> values compared to the reference drugs erlotinib and doxorubicin. Moreover, compounds <strong>8c, 10b</strong>, and <strong>12c</strong> demonstrated a favorable safety profile when tested against the normal WI-38 line, besides their exceptional selectivity as a dual kinase inhibitor, particularly targeting EGFR<sup>WT</sup> and EGFR<sup>T790M</sup>, where they were more potent than erlotinib and gefitinib, with IC<sub>50</sub> values of (0.30 and 11.47 µM), (0.38 and 11.57 µM), (0.33 and 13.12 µM), and (0.37 and 21.56 µM), respectively. Furthermore, its apoptotic triggering capability was investigated by evaluating apoptotic markers: Caspases-3, Caspases-9, Bcl-2, Bax, and Bax/Bcl-2 ratio expression levels.</div><div>The docking outcomes of the designed scaffolds <strong>8c, 10a, 12c</strong>, and <strong>14b</strong> in the ATP-binding sites of both EGFR<sup>WT</sup> and EGFR<sup>T790M</sup> agreed with the in vitro results. Besides, Molecular dynamics simulations <em>via</em> iMODs server evaluated the stability of protein-<strong>8c</strong> complexes. Also, the <em>in silico</em> ADME properties’ examination of the most promising EGFR inhibitory compounds <strong>8c, 10b</strong>, and <strong>12c</strong> <em>via</em> the egg-boiled method clarified acceptable lipophilicity, GIT absorption, and blood-brain barrier penetration. So, our designed analogs, specifically <strong>8c</strong> and <strong>12c</strong>, own prospective anti-proliferative and dual EGFR<sup>WT</sup> and EGFR<sup>T790M</sup> kinases’ inhibitory properties, making them efficient candidates for further therapeutic amelioration in the future.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140720"},"PeriodicalIF":4.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721031","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 : 2024-11-19DOI: 10.1016/j.molstruc.2024.140812
Xiaofei Qi , Zeyuan Ren , Weiqing Ma , Taoyuan Guo , Xue Meng , Wei Li , Jiahui Wang , Tengfei Liu , Kenan Zhao , Wu Zhao
In this study, a novel preparation method combining cryo-mediated method and salt-assisted liquid-phase exfoliation is presented for the preparation of Gallium Selenide (GaSe) nanosheets and the absorption coefficient are estimated by the Raman signal attenuation method on silicon substrates.It was found that Potassium citrate (C6H5K3O7·H2O) as an accelerator increased the lateral size of GaSe nanosheets, while employing liquid nitrogen as a cryo-mediation significantly reduced the surface roughness of the nanosheets. Furthermore, a correlation exists between the duration of cryo-pretreatment and the thickness distribution of GaSe nanosheets.Using the absorption overlayer model, the study experimentally determined more accurate absorption coefficient of 2D GaSe nanosheets by analyzing the changes in Raman signal intensity on a silicon substrate induced by GaSe nanosheets with varying thicknesses, resulting in an average absorption coefficient of 5.68×104 cm−1.This study introduces a novel approach to prepare GaSe and other two-dimensional (2D) material nanosheets with large size and low roughness, based on which the absorption coefficient of GaSe nanosheets are also determined in a more precise way.
{"title":"Combination of cryo-mediated and salt-assisted liquid-phase exfoliation for GaSe nanosheets preparation with absorption coefficient estimation via Raman signal attenuation","authors":"Xiaofei Qi , Zeyuan Ren , Weiqing Ma , Taoyuan Guo , Xue Meng , Wei Li , Jiahui Wang , Tengfei Liu , Kenan Zhao , Wu Zhao","doi":"10.1016/j.molstruc.2024.140812","DOIUrl":"10.1016/j.molstruc.2024.140812","url":null,"abstract":"<div><div>In this study, a novel preparation method combining cryo-mediated method and salt-assisted liquid-phase exfoliation is presented for the preparation of Gallium Selenide (GaSe) nanosheets and the absorption coefficient are estimated by the Raman signal attenuation method on silicon substrates.It was found that Potassium citrate (C<sub>6</sub>H<sub>5</sub>K<sub>3</sub>O<sub>7</sub>·H<sub>2</sub>O) as an accelerator increased the lateral size of GaSe nanosheets, while employing liquid nitrogen as a cryo-mediation significantly reduced the surface roughness of the nanosheets. Furthermore, a correlation exists between the duration of cryo-pretreatment and the thickness distribution of GaSe nanosheets.Using the absorption overlayer model, the study experimentally determined more accurate absorption coefficient of 2D GaSe nanosheets by analyzing the changes in Raman signal intensity on a silicon substrate induced by GaSe nanosheets with varying thicknesses, resulting in an average absorption coefficient of 5.68×10<sup>4</sup> cm<sup>−1</sup>.This study introduces a novel approach to prepare GaSe and other two-dimensional (2D) material nanosheets with large size and low roughness, based on which the absorption coefficient of GaSe nanosheets are also determined in a more precise way.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140812"},"PeriodicalIF":4.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720343","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}
Supercapacitors have emerged as a promising energy storage solution due to their high-power density, long cycle life, and fast charging-discharging capabilities. Current advancements emphasize the use of graphene and carbon-based nanocomposite materials derived from waste biomass, forming intricate 3D nano-architectures that significantly boost energy storage capacity. This research investigates the potential of orthophosphoric acid-activated carbon (HAC) derived from Prunus persica (peach) seed stones, carbonized at temperatures of 400 °C, 600 °C, and 800 °C, as an electrode material for electrochemical double layer supercapacitor (EDLC). Physicochemical characterization of as-prepared activated carbon (AC) revealed the nanoporous morphology. The Brunauer-Emmett-Teller (BET) surface analysis revealed that activated carbon produced at 800 °C (HAC-8) had the highest specific surface area of 788.01 m² g⁻¹. This sample featured a micro-and meso‑porous network within the carbon matrix compared to samples carbonized at lower temperature. Raman spectra showed the prominent graphitization band which is also supported by the x-ray photoelectron spectroscopy (XPS) analysis. The interconnected porous structure of HAC-8 contributed a significant specific capacitance of 326.9 F g−1 at a current density of 0.5 A g−1 with the capacity retention of 97.12 % after a run of 10,000 charging-discharging cycles. Based on these remarks, HAC-8 demonstrated significant potential as a negatrode material for supercapacitor applications.
超级电容器具有高功率密度、长循环寿命和快速充放电能力，因此已成为一种前景广阔的储能解决方案。目前的进展强调使用石墨烯和从废弃生物质中提取的碳基纳米复合材料，形成错综复杂的三维纳米结构，从而显著提高储能能力。本研究调查了正磷酸活性碳（HAC）作为电化学双层超级电容器（EDLC）电极材料的潜力，HAC 取自桃核，在 400 ℃、600 ℃ 和 800 ℃ 温度下碳化。制备的活性炭（AC）的物理化学特征显示其具有纳米多孔形态。布鲁纳-艾美特-泰勒（BET）表面分析表明，在 800 °C 下制备的活性炭（HAC-8）具有最高的比表面积，达到 788.01 m² g-¹。与在较低温度下碳化的样品相比，该样品的碳基质内具有微孔和中孔网络。拉曼光谱显示了突出的石墨化带，X 射线光电子能谱（XPS）分析也证实了这一点。在电流密度为 0.5 A g-1 时，HAC-8 的互联多孔结构产生了 326.9 F g-1 的显著比电容，经过 10,000 次充放电循环后，电容保持率为 97.12%。综上所述，HAC-8 作为超级电容器负极材料具有巨大的应用潜力。
{"title":"Activated carbon from Prunus persica seed stones as a negatrode material for high-performance supercapacitors","authors":"Sabin Aryal , Khem Raj Shrestha , Timila Shrestha , Hari Bhakta Oli , Ishwor Pathak , Ram Lal (Swagat) Shrestha , Deval Prasad Bhattarai","doi":"10.1016/j.molstruc.2024.140810","DOIUrl":"10.1016/j.molstruc.2024.140810","url":null,"abstract":"<div><div>Supercapacitors have emerged as a promising energy storage solution due to their high-power density, long cycle life, and fast charging-discharging capabilities. Current advancements emphasize the use of graphene and carbon-based nanocomposite materials derived from waste biomass, forming intricate 3D nano-architectures that significantly boost energy storage capacity. This research investigates the potential of orthophosphoric acid-activated carbon (HAC) derived from <em>Prunus persica</em> (peach) seed stones, carbonized at temperatures of 400 °C, 600 °C, and 800 °C, as an electrode material for electrochemical double layer supercapacitor (EDLC). Physicochemical characterization of as-prepared activated carbon (AC) revealed the nanoporous morphology. The Brunauer-Emmett-Teller (BET) surface analysis revealed that activated carbon produced at 800 °C (HAC-8) had the highest specific surface area of 788.01 m² g⁻¹. This sample featured a micro-and meso‑porous network within the carbon matrix compared to samples carbonized at lower temperature. Raman spectra showed the prominent graphitization band which is also supported by the x-ray photoelectron spectroscopy (XPS) analysis. The interconnected porous structure of HAC-8 contributed a significant specific capacitance of 326.9 F <em>g</em><sup>−1</sup> at a current density of 0.5 A <em>g</em><sup>−1</sup> with the capacity retention of 97.12 % after a run of 10,000 charging-discharging cycles. Based on these remarks, HAC-8 demonstrated significant potential as a negatrode material for supercapacitor applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140810"},"PeriodicalIF":4.0,"publicationDate":"2024-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720303","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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