Pub Date : 2025-11-27DOI: 10.1016/j.rechem.2025.102916
Chunhui Shan , Yuliang Zeng , Song Liu , Qing He , Rong Li , Yuanxue Yi , Ruopeng Bai
Chlorogermanes have emerged as significant electrophilic germane reagents for the construction of CGe bonds through transition-metal-catalyzed coupling strategies. Chlorogermanes are typically activated through oxidative addition in nickel-catalyzed coupling reactions. The computational evidence presented in this report demonstrates a novel Ni-assisted bimolecular homolytic substitution activation mode, which is more favorable than either oxidative addition or bimolecular nucleophilic substitution. In addition, DFT calculations shed light on the reaction mechanism and reactivity. To investigate electron transfer during the key step, we performed intrinsic reaction coordinate (IRC) calculations on the transition state of the Ni-assisted bimolecular homolytic substitution. The present work was undertaken to construct a theoretical framework for the rational design of experiments targeting germylation via transition-metal catalysis.
{"title":"Mechanistic insights into Ni-assisted homolytic substitution in alkylgermylation: A theoretical study","authors":"Chunhui Shan , Yuliang Zeng , Song Liu , Qing He , Rong Li , Yuanxue Yi , Ruopeng Bai","doi":"10.1016/j.rechem.2025.102916","DOIUrl":"10.1016/j.rechem.2025.102916","url":null,"abstract":"<div><div>Chlorogermanes have emerged as significant electrophilic germane reagents for the construction of C<img>Ge bonds through transition-metal-catalyzed coupling strategies. Chlorogermanes are typically activated through oxidative addition in nickel-catalyzed coupling reactions. The computational evidence presented in this report demonstrates a novel Ni-assisted bimolecular homolytic substitution activation mode, which is more favorable than either oxidative addition or bimolecular nucleophilic substitution. In addition, DFT calculations shed light on the reaction mechanism and reactivity. To investigate electron transfer during the key step, we performed intrinsic reaction coordinate (IRC) calculations on the transition state of the Ni-assisted bimolecular homolytic substitution. The present work was undertaken to construct a theoretical framework for the rational design of experiments targeting germylation via transition-metal catalysis.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102916"},"PeriodicalIF":4.2,"publicationDate":"2025-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692081","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In recent years, photocatalytic processes have gained attention as one of the effective methods for removing resistant pollutants, including antibiotics. This study, conducted as a systematic review, examines the studies regarding the use of graphitic carbon nitride (g-C3N4) based photocatalysts for the degradation of antibiotics under LED light irradiation. The process's Operational parameters were analyzed, including antibiotic concentration, photocatalyst dosage, pH, and reaction time. Factors such as light intensity, reaction kinetics, and the photocatalyst's recyclability were also investigated. Finally, 60 eligible studies were ultimately selected for this systematic review. Additionally, 56 % of the studies demonstrated antibiotic removal efficiency of over 90 %. The pH range that showed the highest efficiency was between 6 and 7. 34 % of the studies examined antibiotic concentrations in the range of 10–20 mg/L. The highest photocatalyst dosage was found in two ranges: 0.4–0.5 g/L (22 % of studies) and 0.8–1 g/L (25 % of studies). The most stable catalyst, which showed the least reduction in efficiency during reuse, exhibited only a 2.3 % decrease in efficiency from cycles 1 to 4. Overall, this review revealed that optimization of operational parameters, along with the integration of graphitic carbon nitride (g-C3N4) into composite photocatalysts via elemental doping or structural engineering, markedly enhances antibiotic degradation performance. The distinctive band-gap characteristics of g-C3N4 promote efficient visible-light harvesting and charge carrier separation, whereas LED irradiation offers a stable and energy-efficient light source ideally aligned with the photocatalytic response of g-C3N4-based systems.
{"title":"A systematic review on the photocatalytic efficiency of g-C3N4 based photocatalyst for antibiotic degradation under LED light irradiation","authors":"Bahareh Mirzahedayat , Esrafil Asgari , Mehran Mohammadian Fazli , Koorosh Kamali","doi":"10.1016/j.rechem.2025.102917","DOIUrl":"10.1016/j.rechem.2025.102917","url":null,"abstract":"<div><div>In recent years, photocatalytic processes have gained attention as one of the effective methods for removing resistant pollutants, including antibiotics. This study, conducted as a systematic review, examines the studies regarding the use of graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) based photocatalysts for the degradation of antibiotics under LED light irradiation. The process's Operational parameters were analyzed, including antibiotic concentration, photocatalyst dosage, pH, and reaction time. Factors such as light intensity, reaction kinetics, and the photocatalyst's recyclability were also investigated. Finally, 60 eligible studies were ultimately selected for this systematic review. Additionally, 56 % of the studies demonstrated antibiotic removal efficiency of over 90 %. The pH range that showed the highest efficiency was between 6 and 7. 34 % of the studies examined antibiotic concentrations in the range of 10–20 mg/L. The highest photocatalyst dosage was found in two ranges: 0.4–0.5 g/L (22 % of studies) and 0.8–1 g/L (25 % of studies). The most stable catalyst, which showed the least reduction in efficiency during reuse, exhibited only a 2.3 % decrease in efficiency from cycles 1 to 4. Overall, this review revealed that optimization of operational parameters, along with the integration of graphitic carbon nitride (g-C<sub>3</sub>N<sub>4</sub>) into composite photocatalysts via elemental doping or structural engineering, markedly enhances antibiotic degradation performance. The distinctive band-gap characteristics of g-C<sub>3</sub>N<sub>4</sub> promote efficient visible-light harvesting and charge carrier separation, whereas LED irradiation offers a stable and energy-efficient light source ideally aligned with the photocatalytic response of g-C<sub>3</sub>N<sub>4</sub>-based systems.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102917"},"PeriodicalIF":4.2,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145610552","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-26DOI: 10.1016/j.rechem.2025.102915
Melika F. Aghdam , Mahia V. Solout , Fatemeh Amini , Sogol Meknatkhah , Noushin Agha Babaie , Morteza Farnia , Jahan B. Ghasemi
Accurately predicting ligand-receptor binding affinities is crucial for advancing structure-based drug design. Here, we present a novel graph neural network (GNN) model employing edge-conditioned message passing (NNConv), enabling the integration of bond-specific features into molecular graph representations. Using a curated dataset of approximately 24,000 ligands targeting dopamine receptor subtypes D1-D5, our GNN models achieved strong predictive performance with low error metrics (RMSE ∼0.6–0.8). Model interpretability was assessed using the GNNExplainer algorithm, which identified chemically meaningful substructures driving predictions. Complementary molecular docking and pharmacophore analyses revealed distinct binding profiles across bioactivity classes. Active ligands consistently engaged key conserved residues, notably Asp3.32, Phe6.52, and Ser5.42/5.43, through directional hydrogen bonds and π-π interactions, resembling the binding patterns of Rotigotine. Inactive ligands exhibited superficial hydrophobic contacts with limited polar anchoring, while borderline ligands showed partial engagement with receptor cavities. ADMET and Lipinski's rule assessments confirmed favorable pharmacokinetic properties for the most potent ligands. Finally, molecular dynamics simulations of the top-ranked ligands for each dopamine receptor subtype confirmed the dynamic stability and persistent interactions of these complexes at their respective binding sites, which validate the results of the structural study. These findings demonstrate that edge-aware GNN models, combined with interpretability and structural validation, offer a powerful strategy for decoding ligand-receptor interactions and accelerating neuropharmacological drug discovery.
{"title":"Using machine learning in the in-silico design of selective dopamine receptor ligands: Advancements in targeted therapies for neurological and psychiatric disorders","authors":"Melika F. Aghdam , Mahia V. Solout , Fatemeh Amini , Sogol Meknatkhah , Noushin Agha Babaie , Morteza Farnia , Jahan B. Ghasemi","doi":"10.1016/j.rechem.2025.102915","DOIUrl":"10.1016/j.rechem.2025.102915","url":null,"abstract":"<div><div>Accurately predicting ligand-receptor binding affinities is crucial for advancing structure-based drug design. Here, we present a novel graph neural network (GNN) model employing edge-conditioned message passing (NNConv), enabling the integration of bond-specific features into molecular graph representations. Using a curated dataset of approximately 24,000 ligands targeting dopamine receptor subtypes D1-D5, our GNN models achieved strong predictive performance with low error metrics (RMSE ∼0.6–0.8). Model interpretability was assessed using the GNNExplainer algorithm, which identified chemically meaningful substructures driving predictions. Complementary molecular docking and pharmacophore analyses revealed distinct binding profiles across bioactivity classes. Active ligands consistently engaged key conserved residues, notably Asp<sup>3.32</sup>, Phe<sup>6.52</sup>, and Ser<sup>5.42/5.43</sup>, through directional hydrogen bonds and π-π interactions, resembling the binding patterns of Rotigotine. Inactive ligands exhibited superficial hydrophobic contacts with limited polar anchoring, while borderline ligands showed partial engagement with receptor cavities. ADMET and Lipinski's rule assessments confirmed favorable pharmacokinetic properties for the most potent ligands. Finally, molecular dynamics simulations of the top-ranked ligands for each dopamine receptor subtype confirmed the dynamic stability and persistent interactions of these complexes at their respective binding sites, which validate the results of the structural study. These findings demonstrate that edge-aware GNN models, combined with interpretability and structural validation, offer a powerful strategy for decoding ligand-receptor interactions and accelerating neuropharmacological drug discovery.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102915"},"PeriodicalIF":4.2,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692005","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-26DOI: 10.1016/j.rechem.2025.102903
Rayees Ahmad Zargar , Santosh Chackrabarti , Tuiba Mearaj , Shabir Ahmad Bhat , Vipin Kumar
Vanadium pentoxide (V2O5) films were synthesized on glass substrates employing the screen-printing technique at sintering temperatures of 500 °C and 600 °C. The structural properties of the V2O5 films were scrutinized utilizing scanning electron microscopy (SEM), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). The optical characteristics were assessed through UV– Vis spectroscopy and photoluminescence (PL) spectroscopy. XRD analysis revealed an increase in crystal size concomitant with the elevation of temperature. SEM investigations disclosed increased grain sizes and diminished particle agglomeration, with the emergence of voids in various regions as the sintering temperature escalated. FTIR examination demonstrated minor shifts and more pronounced peaks at elevated temperatures. Optical absorption assessments exhibited direct band gap semiconductor behavior, with band gap energies approximating 2.10 eV for films sintered at 500 °C and 1.95 eV for those subjected to 600 °C. PL spectroscopy indicated a red shift in band emission corresponding to the rise in sintering temperature. These observations imply that elevated sintering temperatures significantly enhance the crystallinity of V2O5 films while concurrently reducing structural defects and improving crystalline quality.
{"title":"Effect of sintering temperature on structural and optoelectronic properties of screen-printed V2O5 thick films","authors":"Rayees Ahmad Zargar , Santosh Chackrabarti , Tuiba Mearaj , Shabir Ahmad Bhat , Vipin Kumar","doi":"10.1016/j.rechem.2025.102903","DOIUrl":"10.1016/j.rechem.2025.102903","url":null,"abstract":"<div><div>Vanadium pentoxide (V<sub>2</sub>O<sub>5</sub>) films were synthesized on glass substrates employing the screen-printing technique at sintering temperatures of 500 °C and 600 °C. The structural properties of the V<sub>2</sub>O<sub>5</sub> films were scrutinized utilizing scanning electron microscopy (SEM), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). The optical characteristics were assessed through UV– Vis spectroscopy and photoluminescence (PL) spectroscopy. XRD analysis revealed an increase in crystal size concomitant with the elevation of temperature. SEM investigations disclosed increased grain sizes and diminished particle agglomeration, with the emergence of voids in various regions as the sintering temperature escalated. FTIR examination demonstrated minor shifts and more pronounced peaks at elevated temperatures. Optical absorption assessments exhibited direct band gap semiconductor behavior, with band gap energies approximating 2.10 eV for films sintered at 500 °C and 1.95 eV for those subjected to 600 °C. PL spectroscopy indicated a red shift in band emission corresponding to the rise in sintering temperature. These observations imply that elevated sintering temperatures significantly enhance the crystallinity of V<sub>2</sub>O<sub>5</sub> films while concurrently reducing structural defects and improving crystalline quality.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102903"},"PeriodicalIF":4.2,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145622838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In this study, for the first time, a novel biosynthesis method for producing zirconium disulfide quantum dots (ZrS₂ QDs) using both Gram-negative (Acinetobacter baumannii, Enterobacter aerogenes and Pseudomonas aeruginosa) and Gram-positive (Bacillus subtilis, Enterococcus faecalis and Staphylococcus aureus) bacterial strains is presented. All 6 synthesized ZrS2 QDs were studied by fluorescence, UV–Vis and FTIR spectroscopy. The synthesized ZrS2 QDs A. baumannii, E. faecalis and S. aureus were characterized by using XRD, DLS, Raman, SEM and EDX techniques. The Tauc plot method was applied for the calculation of bandgap energies (Eg) of the biosynthesized ZrS2 QDs; the Eg for those QDs were found within the range of 4.66 to 4.86 eV. Also, by applying the Brus equation, the size (D) of biosynthesized ZrS2 QDs was found to be less than 1 nm. Quantum yield (Φ) of all ZrS₂ QDs were studied and among those, the biosynthesized ZrS₂ QDs with S. aureus exhibited highly quantum yield (86 %). The D of the biosynthesized QDs were also studied with the XRD and DLS techniques and results showed that the D were between 2.80 to 3.45 nm. The elemental compositions of the ZrS2 QDs were studied with the EDX technique and confirming the presence of Zr and S elements in the structure of the ZrS2 QDs. This work introduces the biosynthesis of ZrS2 QDs via different bacterial strains with very high fluorescence intensity and quantum yield.
{"title":"Eco-friendly biosynthesis of ZrS₂ quantum dots using diverse bacterial strains and their optical properties","authors":"Haniyeh Shafiei , Abdolraouf Samadi-Maybodi , Mojtaba Mohseni","doi":"10.1016/j.rechem.2025.102913","DOIUrl":"10.1016/j.rechem.2025.102913","url":null,"abstract":"<div><div>In this study, for the first time, a novel biosynthesis method for producing zirconium disulfide quantum dots (ZrS₂ QDs) using both Gram-negative (<em>Acinetobacter baumannii, Enterobacter aerogenes and Pseudomonas aeruginosa</em>) and Gram-positive (<em>Bacillus subtilis, Enterococcus faecalis and Staphylococcus aureus</em>) bacterial strains is presented. All 6 synthesized ZrS<sub>2</sub> QDs were studied by fluorescence, UV–Vis and FTIR spectroscopy. The synthesized ZrS<sub>2</sub> QDs <em>A. baumannii, E. faecalis and S. aureus</em> were characterized by using XRD, DLS, Raman, SEM and EDX techniques. The Tauc plot method was applied for the calculation of bandgap energies (E<sub>g</sub>) of the biosynthesized ZrS<sub>2</sub> QDs; the E<sub>g</sub> for those QDs were found within the range of 4.66 to 4.86 eV. Also, by applying the Brus equation, the size (D) of biosynthesized ZrS<sub>2</sub> QDs was found to be less than 1 nm. Quantum yield (Φ) of all ZrS₂ QDs were studied and among those, the biosynthesized ZrS₂ QDs with <em>S. aureus</em> exhibited highly quantum yield (86 %). The D of the biosynthesized QDs were also studied with the XRD and DLS techniques and results showed that the D were between 2.80 to 3.45 nm. The elemental compositions of the ZrS<sub>2</sub> QDs were studied with the EDX technique and confirming the presence of Zr and S elements in the structure of the ZrS<sub>2</sub> QDs. This work introduces the biosynthesis of ZrS<sub>2</sub> QDs via different bacterial strains with very high fluorescence intensity and quantum yield.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102913"},"PeriodicalIF":4.2,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145622839","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-25DOI: 10.1016/j.rechem.2025.102899
Qiuyan Mo , Jiayin Wu , Fanju Zeng , Bo Meng
Enhancing the safety and reliability of lithium-ion batteries demands the development of novel sensing materials for selective recognition and rapid response to characteristic gases released during thermal runaway events. In this study, we use density functional theory (DFT) calculations to systematically investigate the adsorption behavior and gas-sensing performance of pristine AlN monolayers and platinum-decorated AlN (Pt–AlN) monolayers toward representative decomposition gases—including C2H2, C2H4, CO, CH4, and HF-which are commonly generated during battery failure. Our results reveal that Pt decoration significantly enhances the gas sensitivity of AlN. While all gas molecules exhibit physisorption on pristine AlN, the Pt-AlN system shows chemisorption characteristics for C2H2, C2H4, and CO, whereas physisorption is maintained for CH4 and HF. Notably, C2H2 demonstrates a high adsorption energy of −3.279 eV, indicating strong interaction and suggesting promising potential for selective capture and removal. Furthermore, the moderate adsorption energies and favorable reversibility of C2H4 and CO on Pt-AlN support the design of low-power, reusable resistive-type gas sensors. This theoretical study expands the application prospects of AlN-based two-dimensional materials in gas sensing and provides new insights into the rational design of highly selective gas sensors.
{"title":"First-principles investigation of characteristic gas adsorption on Pt-decorated monolayer AlN for lithium-ion battery thermal runaway detection","authors":"Qiuyan Mo , Jiayin Wu , Fanju Zeng , Bo Meng","doi":"10.1016/j.rechem.2025.102899","DOIUrl":"10.1016/j.rechem.2025.102899","url":null,"abstract":"<div><div>Enhancing the safety and reliability of lithium-ion batteries demands the development of novel sensing materials for selective recognition and rapid response to characteristic gases released during thermal runaway events. In this study, we use density functional theory (DFT) calculations to systematically investigate the adsorption behavior and gas-sensing performance of pristine AlN monolayers and platinum-decorated AlN (Pt–AlN) monolayers toward representative decomposition gases—including C<sub>2</sub>H<sub>2</sub>, C<sub>2</sub>H<sub>4</sub>, CO, CH<sub>4</sub>, and HF-which are commonly generated during battery failure. Our results reveal that Pt decoration significantly enhances the gas sensitivity of AlN. While all gas molecules exhibit physisorption on pristine AlN, the Pt-AlN system shows chemisorption characteristics for C<sub>2</sub>H<sub>2</sub>, C<sub>2</sub>H<sub>4</sub>, and CO, whereas physisorption is maintained for CH<sub>4</sub> and HF. Notably, C<sub>2</sub>H<sub>2</sub> demonstrates a high adsorption energy of −3.279 eV, indicating strong interaction and suggesting promising potential for selective capture and removal. Furthermore, the moderate adsorption energies and favorable reversibility of C<sub>2</sub>H<sub>4</sub> and CO on Pt-AlN support the design of low-power, reusable resistive-type gas sensors. This theoretical study expands the application prospects of AlN-based two-dimensional materials in gas sensing and provides new insights into the rational design of highly selective gas sensors.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102899"},"PeriodicalIF":4.2,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692011","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-24DOI: 10.1016/j.rechem.2025.102898
Md. Khurshed Alam , Mansura Akter , Gorungo Ray , Mohammad Sayed Alam
<div><div>A series of fifteen aryl thiosemicarbazone analogues (<strong>3a</strong>–<strong>o</strong>) were synthesized and characterized using FT-IR, <sup>1</sup>H NMR, and mass spectrometry. Their antibacterial activity was evaluated against a panel of Gram-positive and Gram-negative bacterial strains using the disc diffusion method, with several compounds displaying broad-spectrum efficacy <em>e.g.</em> <strong>3a</strong>, <strong>3b</strong>, <strong>3c</strong>, <strong>3d</strong>, <strong>3e</strong>, and <strong>3h</strong>. Specifically the following compounds showed the lowest MIC value such as <strong>3n</strong> and <strong>3o</strong> against <em>S. aureus</em> (50 μg mL<sup>−1</sup>), <strong>3d</strong> and <strong>3h</strong> against <em>C. freundii</em> (100 μg mL<sup>−1</sup>), <strong>3a</strong> against <em>C. sakazakii</em> (50 μg mL<sup>−1</sup>), <strong>3o</strong> against <em>S. enteritidis</em> (50 μg mL<sup>−1</sup>)<em>,</em> <strong>3m</strong> against <em>E. coli</em> (50 μg mL<sup>−1</sup>)<em>,</em> <strong>3b</strong> against <em>Y. pestis</em> (50 μg mL<sup>−1</sup>)<em>.</em> Compound <strong>3n</strong> exhibited the highest antioxidant activity (IC₅₀ = 0.33 μg mL<sup>−1</sup>) in the DPPH assays, outperforming ascorbic acid (IC<sub>50</sub> = 1.15 μg mL<sup>−1</sup>), followed by compounds <strong>3k</strong> (IC<sub>50</sub> = 4.66 μg mL<sup>−1</sup>), <strong>3o</strong> (IC<sub>50</sub> = 3.052 μg mL<sup>−1</sup>), and <strong>3m</strong> (IC<sub>50</sub> = 10.6 μg mL<sup>−1</sup>). Molecular docking studies with <em>S. aureus</em> DNA gyrase (PDB ID: <span><span>2XCT</span><svg><path></path></svg></span>) revealed strong binding affinities for compounds <strong>3b</strong> and <strong>3h</strong>, indicating potential as antibacterial agents. Furthermore, molecular docking of compound <strong>3n</strong> with the human antioxidant enzyme receptor (PDB ID: <span><span>3MNG</span><svg><path></path></svg></span>) elucidated the antioxidant mechanism of aryl thiosemicarbazones. Drug-likeness and ADME/toxicity profiles were assessed <em>via</em> Molinspiration and Osiris Cheminformatics, indicated favorable pharmacokinetic and safety characteristics, with most compounds adhering to Lipinski's rule of five and exhibiting minimal toxicity. Enzymatic target prediction suggested activity against kinases, enzymes and proteases, supporting their potential as multi-target therapeutics. Finally, DFT calculations at the B3LYP/6-311G(d,p) level were employed to analyze frontier molecular orbital (FMO) energies, offering valuable insights into the electronic structure, reactivity, and potential biological activity of the thiosemicarbazone analogues. FMO analysis highlighted <strong>3h</strong> as more reactive and polar, while <strong>3b</strong> showed greater stability. These findings suggest that aryl thiosemicarbazones are promising candidates for the development of new antimicrobial and antioxidant agents.</div></d
合成了15个芳基硫代氨基脲类似物（3a-o），并利用FT-IR、1H NMR和质谱对其进行了表征。使用圆盘扩散法对一组革兰氏阳性和革兰氏阴性细菌菌株进行抑菌活性评估，其中几种化合物具有广谱功效，例如3a， 3b, 3c, 3d， 3e和3h。其中，3n和3h对金黄色葡萄球菌的MIC值最低（50 μ mL - 1）， 3d和3h对弗氏胞杆菌的MIC值最低（100 μ mL - 1）， 3a对阪阪梭菌的MIC值最低（50 μ mL - 1）， 3a对肠炎沙门氏菌的MIC值最低（50 μ mL - 1）， 3m对大肠杆菌的MIC值最低（50 μ mL - 1）， 3b对鼠疫杆菌的MIC值最低（50 μ mL - 1）。化合物3n在DPPH试验中表现出最高的抗氧化活性（IC₅₀= 0.33 μ mL - 1），优于抗坏血酸（IC50 = 1.15 μ mL - 1），其次是化合物3k (IC50 = 4.66 μ mL - 1), 30 （IC50 = 3.052 μ mL - 1）和3m （IC50 = 10.6 μ mL - 1）。与金黄色葡萄球菌DNA旋切酶（PDB ID: 2XCT）的分子对接研究显示，化合物3b和3h具有较强的结合亲和力，具有作为抗菌药物的潜力。此外，化合物3n与人抗氧化酶受体（PDB ID: 3MNG）的分子对接，阐明了芳基硫代氨基脲的抗氧化机制。通过Molinspiration和Osiris Cheminformatics评估药物相似性和ADME/毒性谱，显示出良好的药代动力学和安全性特征，大多数化合物符合Lipinski的五法则，毒性最小。酶的靶标预测表明对激酶，酶和蛋白酶的活性，支持它们作为多靶点治疗的潜力。最后，利用B3LYP/6-311G（d,p）水平的DFT计算分析了前沿分子轨道（FMO）能量，为硫代氨基脲类似物的电子结构、反应性和潜在生物活性提供了有价值的见解。FMO分析显示，3h的反应性和极性更强，而3b的稳定性更强。这些发现表明，芳基硫代氨基脲是开发新的抗微生物和抗氧化剂的有希望的候选者。
{"title":"Synthesis, biological evaluation, molecular docking studies, ADME toxicity, enzymatic target prediction, and FMO analysis of aryl thiosemicarbazone analogues","authors":"Md. Khurshed Alam , Mansura Akter , Gorungo Ray , Mohammad Sayed Alam","doi":"10.1016/j.rechem.2025.102898","DOIUrl":"10.1016/j.rechem.2025.102898","url":null,"abstract":"<div><div>A series of fifteen aryl thiosemicarbazone analogues (<strong>3a</strong>–<strong>o</strong>) were synthesized and characterized using FT-IR, <sup>1</sup>H NMR, and mass spectrometry. Their antibacterial activity was evaluated against a panel of Gram-positive and Gram-negative bacterial strains using the disc diffusion method, with several compounds displaying broad-spectrum efficacy <em>e.g.</em> <strong>3a</strong>, <strong>3b</strong>, <strong>3c</strong>, <strong>3d</strong>, <strong>3e</strong>, and <strong>3h</strong>. Specifically the following compounds showed the lowest MIC value such as <strong>3n</strong> and <strong>3o</strong> against <em>S. aureus</em> (50 μg mL<sup>−1</sup>), <strong>3d</strong> and <strong>3h</strong> against <em>C. freundii</em> (100 μg mL<sup>−1</sup>), <strong>3a</strong> against <em>C. sakazakii</em> (50 μg mL<sup>−1</sup>), <strong>3o</strong> against <em>S. enteritidis</em> (50 μg mL<sup>−1</sup>)<em>,</em> <strong>3m</strong> against <em>E. coli</em> (50 μg mL<sup>−1</sup>)<em>,</em> <strong>3b</strong> against <em>Y. pestis</em> (50 μg mL<sup>−1</sup>)<em>.</em> Compound <strong>3n</strong> exhibited the highest antioxidant activity (IC₅₀ = 0.33 μg mL<sup>−1</sup>) in the DPPH assays, outperforming ascorbic acid (IC<sub>50</sub> = 1.15 μg mL<sup>−1</sup>), followed by compounds <strong>3k</strong> (IC<sub>50</sub> = 4.66 μg mL<sup>−1</sup>), <strong>3o</strong> (IC<sub>50</sub> = 3.052 μg mL<sup>−1</sup>), and <strong>3m</strong> (IC<sub>50</sub> = 10.6 μg mL<sup>−1</sup>). Molecular docking studies with <em>S. aureus</em> DNA gyrase (PDB ID: <span><span>2XCT</span><svg><path></path></svg></span>) revealed strong binding affinities for compounds <strong>3b</strong> and <strong>3h</strong>, indicating potential as antibacterial agents. Furthermore, molecular docking of compound <strong>3n</strong> with the human antioxidant enzyme receptor (PDB ID: <span><span>3MNG</span><svg><path></path></svg></span>) elucidated the antioxidant mechanism of aryl thiosemicarbazones. Drug-likeness and ADME/toxicity profiles were assessed <em>via</em> Molinspiration and Osiris Cheminformatics, indicated favorable pharmacokinetic and safety characteristics, with most compounds adhering to Lipinski's rule of five and exhibiting minimal toxicity. Enzymatic target prediction suggested activity against kinases, enzymes and proteases, supporting their potential as multi-target therapeutics. Finally, DFT calculations at the B3LYP/6-311G(d,p) level were employed to analyze frontier molecular orbital (FMO) energies, offering valuable insights into the electronic structure, reactivity, and potential biological activity of the thiosemicarbazone analogues. FMO analysis highlighted <strong>3h</strong> as more reactive and polar, while <strong>3b</strong> showed greater stability. These findings suggest that aryl thiosemicarbazones are promising candidates for the development of new antimicrobial and antioxidant agents.</div></d","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102898"},"PeriodicalIF":4.2,"publicationDate":"2025-11-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145622892","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-22DOI: 10.1016/j.rechem.2025.102907
Dileep Nagaraju , Pushpa H. Chandraiah , Bhoomika B. Ravi , Sindhu M. Parameshwaraiah , Mamatha S. Kempasiddegowda , Toreshettahally R. Swaroop , Santosh L. Goankar , Kanchugarakoppal S. Rangappa , Basappa Basappa
Breast cancer is a devastating disease responsible for many deaths worldwide. Although many drugs are available for its treatment, new anticancer agents are demand due to undesirable side effects of well accepted drugs. Many anticancer drugs contain piperazine and pyridine moieties. We previously discovered piperazine containing small molecule called NPB [N-cyclopentyl-3-((4-(2,3-dichlorophenyl)piperazin-1-yl)(2-hydroxyphenyl)methyl)benzamide] that targeted pBAD (BCL-2-associated death) in human breast cancer cells. Inspired by these molecules, we have designed new piperazine tethered pyridine compounds. The synthesized compounds were evaluated for their cytotoxic activity against MCF-7 breast cancer cells. A compound, N-(3-(6-chloro-5-methylpyridin-3-yl)phenyl)-2-(4-(2-nitrophenyl)piperazin-1-yl)acetamide (7h) showed the highest cytotoxic activity (6.15 μM) against MCF-7. A fair structure activity relationship has been discussed. The molecular modeling studies indicated that our title compounds induced cancer cell death via inhibition of phosphorylation of BCL-2-associated death (BAD) promoter. The results of these studies are presented in this article.
{"title":"Development of new piperazine tethered pyridine derivatives as inhibitors of BAD phosphorylation in human breast cancer","authors":"Dileep Nagaraju , Pushpa H. Chandraiah , Bhoomika B. Ravi , Sindhu M. Parameshwaraiah , Mamatha S. Kempasiddegowda , Toreshettahally R. Swaroop , Santosh L. Goankar , Kanchugarakoppal S. Rangappa , Basappa Basappa","doi":"10.1016/j.rechem.2025.102907","DOIUrl":"10.1016/j.rechem.2025.102907","url":null,"abstract":"<div><div>Breast cancer is a devastating disease responsible for many deaths worldwide. Although many drugs are available for its treatment, new anticancer agents are demand due to undesirable side effects of well accepted drugs. Many anticancer drugs contain piperazine and pyridine moieties. We previously discovered piperazine containing small molecule called NPB [<em>N</em>-cyclopentyl-3-((4-(2,3-dichlorophenyl)piperazin-1-yl)(2-hydroxyphenyl)methyl)benzamide] that targeted pBAD (BCL-2-associated death) in human breast cancer cells. Inspired by these molecules, we have designed new piperazine tethered pyridine compounds. The synthesized compounds were evaluated for their cytotoxic activity against MCF-7 breast cancer cells. A compound, <em>N</em>-(3-(6-chloro-5-methylpyridin-3-yl)phenyl)-2-(4-(2-nitrophenyl)piperazin-1-yl)acetamide (<strong>7h</strong>) showed the highest cytotoxic activity (6.15 μM) against MCF-7. A fair structure activity relationship has been discussed. The molecular modeling studies indicated that our title compounds induced cancer cell death <em>via</em> inhibition of phosphorylation of BCL-2-associated death (BAD) promoter. The results of these studies are presented in this article.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102907"},"PeriodicalIF":4.2,"publicationDate":"2025-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692007","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-11-22DOI: 10.1016/j.rechem.2025.102902
Hadi Kargar , Maciej Kubicki , Fatemeh Abyar , Hamid Reza Zare-Mehrjardi , Muhammad Ashfaq , Khurram Shahzad Munawar , Mehdi Fallah-Mehrjardi
A series of mono-imine salophen Schiff base ligands—L1 ((E)-2-(((2-amino-5-nitrophenyl)imino)methyl)-6-ethoxyphenol), L2 ((E)-2-(((2-amino-5-nitrophenyl)imino)methyl)-6-methoxyphenol), and L3 ((E)-2-(((2-amino-5-nitrophenyl)imino)methyl)-4-bromophenol)—were synthesized via a 1:1 M ratio condensation of 4-nitro-o-phenylenediamine with various salicylaldehyde derivatives, 3-ethoxysalicylaldehyde, 3-methoxysalicylaldehyde, and 5-bromosalicylaldehyde, respectively. The electron-withdrawing nitro group was found to be critical, selectively yielding tridentate mono-imine products instead of the typical tetradentate di-imine salophen ligands. The molecular structure of L1 was explored by single-crystal X-ray diffraction (SC-XRD), revealing a non-planar enol tautomer stabilized by intramolecular O–H⋯N and N–H⋯N hydrogen bonds. Crystal packing analysis and Hirshfeld surface studies showed intermolecular O–H⋯N, N–H⋯O, and C–H⋯O interactions stabilize the lattice. Electrochemical analysis via cyclic voltammetry revealed a quasi-reversible reduction process associated with the nitro group in all ligands. The optimized structures obtained from DFT calculations were examined to explore their electronic properties and potential biological relevance. Frontier molecular orbitals (HOMO–LUMO), molecular electrostatic potential (MEP) maps, and natural bond orbital (NBO) analyses provided insights into charge distribution, reactive sites, and donor–acceptor interactions within the ligands. Docking simulations using AutoDock Vina (version 1.1.2) demonstrated that L1, L2, and L3 interact effectively with the active sites of DNA and bovine serum albumin (BSA), highlighting their possible influence on protein function and ligand bioavailability. To complement these findings, a pharmacokinetic assessment was conducted using the SwissADME tool. This in silico analysis predicted high gastrointestinal (GI) absorption and favorable drug-likeness for all ligands, collectively underscoring their strong potential as candidates for oral therapeutic agents.
{"title":"Experimental and theoretical studies of salophen Schiff base ligands derived from 4-nitro-o-phenylenediamine: Docking and ADME studies, structural integrity, and functional properties of DNA and BSA","authors":"Hadi Kargar , Maciej Kubicki , Fatemeh Abyar , Hamid Reza Zare-Mehrjardi , Muhammad Ashfaq , Khurram Shahzad Munawar , Mehdi Fallah-Mehrjardi","doi":"10.1016/j.rechem.2025.102902","DOIUrl":"10.1016/j.rechem.2025.102902","url":null,"abstract":"<div><div>A series of mono-imine salophen Schiff base ligands—<strong>L1</strong> ((<em>E</em>)-2-(((2-amino-5-nitrophenyl)imino)methyl)-6-ethoxyphenol), <strong>L2</strong> ((<em>E</em>)-2-(((2-amino-5-nitrophenyl)imino)methyl)-6-methoxyphenol), and <strong>L3</strong> ((<em>E</em>)-2-(((2-amino-5-nitrophenyl)imino)methyl)-4-bromophenol)—were synthesized <em>via</em> a 1:1 M ratio condensation of 4-nitro-<em>o</em>-phenylenediamine with various salicylaldehyde derivatives, 3-ethoxysalicylaldehyde, 3-methoxysalicylaldehyde, and 5-bromosalicylaldehyde, respectively. The electron-withdrawing nitro group was found to be critical, selectively yielding tridentate mono-imine products instead of the typical tetradentate di-imine salophen ligands. The molecular structure of <strong>L1</strong> was explored by single-crystal X-ray diffraction (SC-XRD), revealing a non-planar enol tautomer stabilized by intramolecular O–H⋯N and N–H⋯N hydrogen bonds. Crystal packing analysis and Hirshfeld surface studies showed intermolecular O–H⋯N, N–H⋯O, and C–H⋯O interactions stabilize the lattice. Electrochemical analysis <em>via</em> cyclic voltammetry revealed a quasi-reversible reduction process associated with the nitro group in all ligands. The optimized structures obtained from DFT calculations were examined to explore their electronic properties and potential biological relevance. Frontier molecular orbitals (HOMO–LUMO), molecular electrostatic potential (MEP) maps, and natural bond orbital (NBO) analyses provided insights into charge distribution, reactive sites, and donor–acceptor interactions within the ligands. Docking simulations using AutoDock Vina (version 1.1.2) demonstrated that <strong>L1</strong>, <strong>L2</strong>, and <strong>L3</strong> interact effectively with the active sites of DNA and bovine serum albumin (BSA), highlighting their possible influence on protein function and ligand bioavailability. To complement these findings, a pharmacokinetic assessment was conducted using the SwissADME tool. This <em>in silico</em> analysis predicted high gastrointestinal (GI) absorption and favorable drug-likeness for all ligands, collectively underscoring their strong potential as candidates for oral therapeutic agents.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"19 ","pages":"Article 102902"},"PeriodicalIF":4.2,"publicationDate":"2025-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145610551","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The present study investigated the antiproliferative effect of dialdehyde starch polymer (DSP) nanoparticles (NPs) containing ginger extract on colon cancer cells (HT29). Ginger plant extract was prepared, and then starch NPs were synthesized using the dialdehyde starch microemulsion method. Ginger extract was loaded into the starch nanoparticle matrix. The synthesized NPs were characterized by DLS, UV–Vis, FTIR, and FE-SEM analysis. The effects of NPs on HT29 cells were investigated using the MTT. NPs inhibit the growth of various cells in a concentration—and time-dependent manner. Increasing the concentration of NPs and treatment time significantly reduces the survival rate of cancer cells compared to the control sample, indicating that the cytotoxic effect of DSP-NPs containing ginger extract is greater than that of ginger extract and DSP-NPs alone, and has a significant impact on increasing cancer cell death. The synthesized starch NPs containing ginger with a size of ≈24 nm and a predominantly spherical morphology with slightly rough and porous surfaces, the active compounds of ginger with their chemical structure in high-potential NPs, are useful as drug carriers for targeting cancer cells. As a result, the above NPs can find numerous biomedical applications with therapeutic importance for combating colon cancer.
{"title":"Nanoparticles of dialdehyde starch loaded with ginger extract as a targeted nanocarrier for inhibiting proliferation of HT29 colon cancer cells","authors":"Mahdieh Ameri Shah Reza , Fatemeh Heidari , Alireza Rasouli , Mohammad Amin Ahmadi , Sajjad Khan Einipour , Hoda Abolhasani","doi":"10.1016/j.rechem.2025.102826","DOIUrl":"10.1016/j.rechem.2025.102826","url":null,"abstract":"<div><div>The present study investigated the antiproliferative effect of dialdehyde starch polymer (DSP) nanoparticles (NPs) containing ginger extract on colon cancer cells (HT29). Ginger plant extract was prepared, and then starch NPs were synthesized using the dialdehyde starch microemulsion method. Ginger extract was loaded into the starch nanoparticle matrix. The synthesized NPs were characterized by DLS, UV–Vis, FTIR, and FE-SEM analysis. The effects of NPs on HT29 cells were investigated using the MTT. NPs inhibit the growth of various cells in a concentration—and time-dependent manner. Increasing the concentration of NPs and treatment time significantly reduces the survival rate of cancer cells compared to the control sample, indicating that the cytotoxic effect of DSP-NPs containing ginger extract is greater than that of ginger extract and DSP-NPs alone, and has a significant impact on increasing cancer cell death. The synthesized starch NPs containing ginger with a size of ≈24 nm and a predominantly spherical morphology with slightly rough and porous surfaces, the active compounds of ginger with their chemical structure in high-potential NPs, are useful as drug carriers for targeting cancer cells. As a result, the above NPs can find numerous biomedical applications with therapeutic importance for combating colon cancer.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"18 ","pages":"Article 102826"},"PeriodicalIF":4.2,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412720","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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