Pub Date : 2026-01-12DOI: 10.1016/j.rechem.2026.103063
Amit Saraswat, Anuj Kumar
Pristine MoS2 exhibits sluggish kinetics for both oxygen and hydrogen evolution reactions (OER and HER) due to its restricted active sites and inadequate conductivity; however, strategic doping can impose significant improvement of catalytic performance by altering the electronic structure and revealing additional active edge sites. The Sn-doped MoS2 nanomaterial was grown on Ni-foam (Sn-doped MoS2@Ni-foam) using the microwave-assisted hydrothermal method, followed by characterization by several analytical techniques. The electrochemical investigations revealed that Sn-doped MoS2@Ni-foam exhibited exceptional OER and HER performance, with minimal overpotentials of 259 and 149 mV at a current density of 10 mA/cm2, in contrast to pristine MoS2@Ni-foam, demonstrating overpotentials of 307 and 254 mV at the same current density. Theoretical investigations indicated that Sn-doping successfully altered the electronic structure and optimised the active sites of MoS2, enhancing overall catalytic efficiency. This study offers an innovative approach for the synthesis of highly efficient, economical electrocatalysts for water splitting, with potential applications in clean energy generation along with sustainable hydrogen production.
{"title":"Modulating electronic properties of MoS2 via Sn-doping for efficient Electrocatalytic water splitting","authors":"Amit Saraswat, Anuj Kumar","doi":"10.1016/j.rechem.2026.103063","DOIUrl":"10.1016/j.rechem.2026.103063","url":null,"abstract":"<div><div>Pristine MoS<sub>2</sub> exhibits sluggish kinetics for both oxygen and hydrogen evolution reactions (OER and HER) due to its restricted active sites and inadequate conductivity; however, strategic doping can impose significant improvement of catalytic performance by altering the electronic structure and revealing additional active edge sites. The Sn-doped MoS<sub>2</sub> nanomaterial was grown on Ni-foam (Sn-doped MoS<sub>2</sub>@Ni-foam) using the microwave-assisted hydrothermal method, followed by characterization by several analytical techniques. The electrochemical investigations revealed that Sn-doped MoS<sub>2</sub>@Ni-foam exhibited exceptional OER and HER performance, with minimal overpotentials of 259 and 149 mV at a current density of 10 mA/cm<sup>2</sup>, in contrast to pristine MoS<sub>2</sub>@Ni-foam, demonstrating overpotentials of 307 and 254 mV at the same current density. Theoretical investigations indicated that Sn-doping successfully altered the electronic structure and optimised the active sites of MoS<sub>2</sub>, enhancing overall catalytic efficiency. This study offers an innovative approach for the synthesis of highly efficient, economical electrocatalysts for water splitting, with potential applications in clean energy generation along with sustainable hydrogen production.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103063"},"PeriodicalIF":4.2,"publicationDate":"2026-01-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973458","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 : 2026-01-11DOI: 10.1016/j.rechem.2026.103042
Vijayabharathi Sundharaj, V. Vijayakumar, S. Sarveswari
Chemists have long been interested in the synthesis of benzimidazole derivatives, resulting in numerous studies on this heterocyclic compound. Its exceptional therapeutic efficacy in treating diseases has attracted further attention. The wide-range use of pharmaceuticals to address biological processes and diseases underscores the need for more potent treatments. Benzimidazole compounds exhibit diverse properties with different substitutions and modifications in the side chain, including anticancer, antiviral, antimalarial, and anti-inflammatory effects. This article provides an overview of recent research on benzimidazole derivatives and their biological activities.
{"title":"A review on biologically important benzimidazole derivatives","authors":"Vijayabharathi Sundharaj, V. Vijayakumar, S. Sarveswari","doi":"10.1016/j.rechem.2026.103042","DOIUrl":"10.1016/j.rechem.2026.103042","url":null,"abstract":"<div><div>Chemists have long been interested in the synthesis of benzimidazole derivatives, resulting in numerous studies on this heterocyclic compound. Its exceptional therapeutic efficacy in treating diseases has attracted further attention. The wide-range use of pharmaceuticals to address biological processes and diseases underscores the need for more potent treatments. Benzimidazole compounds exhibit diverse properties with different substitutions and modifications in the side chain, including anticancer, antiviral, antimalarial, and anti-inflammatory effects. This article provides an overview of recent research on benzimidazole derivatives and their biological activities.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103042"},"PeriodicalIF":4.2,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036354","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}
Polycyclic aromatic hydrocarbons (PAHs) pose significant concerns for food safety due to environmental pollution and thermal processing, exhibiting both carcinogenic and non-carcinogenic health effects. The International Agency for Research on Cancer (IARC) addresses BaP (benzo[a]pyrene) as a carcinogen of Group 1. In contrast, benzo[a]anthracene (BaAC), benzo[b]fluoranthene (BbF), and chrysene (CH) are Group 2B (possibly carcinogenic). In accordance with Commission Regulation EC protocols, this study analyzed 30 pizza samples (chicken and beef) from Tehran markets using advanced magnetic solid-phase extraction gas chromatography–mass spectrometry (MSPE-GC/MS). Mean concentrations (μg kg−1) for BaP, ∑PAHs, and PAH4 were 0.18 ± 0.02, 12.75 ± 2.10, and 2.97 ± 1.82, respectively. Beef pizzas showed higher levels (4.20 ± 0.90, 14.90 ± 1.59, 0.31 ± 0.02) compared to chicken pizzas (1.50 ± 0.80, 10.18 ± 1.96, 0.03 ± 0.01). Health risks were evaluated using dietary exposure, the hazard index (HI), and the incremental lifetime cancer risk (ILCR). The highest and lowest daily intake levels were estimated to be related to benzo[k]fluoranthene (BkF) and dibenz[a,h]anthracene (D[ah]A), respectively. Hazard indices for adults and children were below one, indicating safety, with ILCR values of 2.28E-8 (children) and 6.07E-9 (adults). The findings confirm that PAH levels in chicken and beef pizzas pose no significant risk to consumers.
{"title":"Investigation of polycyclic aromatic hydrocarbons in pizzas by modified magnetic solid-phase extraction and gas chromatography-mass spectrometry method: a probabilistic health risk assessment","authors":"Nabi Shariatifar , Majid Arabameri , Mojtaba Moazzen , Parisa Shavali-gilani , Amin Mousavi Khaneghah , Zahra Hadian","doi":"10.1016/j.rechem.2026.103058","DOIUrl":"10.1016/j.rechem.2026.103058","url":null,"abstract":"<div><div>Polycyclic aromatic hydrocarbons (PAHs) pose significant concerns for food safety due to environmental pollution and thermal processing, exhibiting both carcinogenic and non-carcinogenic health effects. The International Agency for Research on Cancer (IARC) addresses BaP (benzo[<em>a</em>]pyrene) as a carcinogen of Group 1. In contrast, benzo[<em>a</em>]anthracene (BaAC), benzo[<em>b</em>]fluoranthene (BbF), and chrysene (CH) are Group 2B (possibly carcinogenic). In accordance with Commission Regulation EC protocols, this study analyzed 30 pizza samples (chicken and beef) from Tehran markets using advanced magnetic solid-phase extraction gas chromatography–mass spectrometry (MSPE-GC/MS). Mean concentrations (μg kg<sup>−1</sup>) for BaP, ∑PAHs, and PAH4 were 0.18 ± 0.02, 12.75 ± 2.10, and 2.97 ± 1.82, respectively. Beef pizzas showed higher levels (4.20 ± 0.90, 14.90 ± 1.59, 0.31 ± 0.02) compared to chicken pizzas (1.50 ± 0.80, 10.18 ± 1.96, 0.03 ± 0.01). Health risks were evaluated using dietary exposure, the hazard index (HI), and the incremental lifetime cancer risk (ILCR). The highest and lowest daily intake levels were estimated to be related to benzo[<em>k</em>]fluoranthene (BkF) and dibenz[<em>a</em>,<em>h</em>]anthracene (D[<em>ah</em>]A), respectively. Hazard indices for adults and children were below one, indicating safety, with ILCR values of 2.28E-8 (children) and 6.07E-9 (adults). The findings confirm that PAH levels in chicken and beef pizzas pose no significant risk to consumers.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103058"},"PeriodicalIF":4.2,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973316","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}
Ethiopia is home to a variety of wild edible plants that can serve as important sources of nutrition for humans. However, the nutritional value of these plants can be influenced by various factors, including their preparation and drying methods. This study aimed to evaluate the nutritional, anti-nutritional, and mineral contents of the fruits, seeds, and peels of three wild edible plant species (Syzygium guineense (Willd.) DC., Citrus medica L., Ziziphus spina-christi (L.) Desf.) and to assess the impact of different drying techniques (sun-drying, room-drying, and freeze-drying) on these properties. To analyze the mineral content, inductively coupled plasma optical emission spectroscopy (ICP-OES) was used after microwave acid digestion. The study found significant (p < 0.05) variations in nutritional, anti-nutritional, and mineral content across the plant species and drying methods. Moisture content after drying ranged from 7.55% to 14.10%, which is too low to ensure safe long-term storage of the fruits. The nutritional components, including protein (0.55–2.52%), fat (0.25–4.98%), fiber (2.03–13.68%), ash (1.92–2.52%), and carbohydrates (2.35–27.61%), varied widely across species and drying methods. Mineral concentrations ranged from 0.31 mg/kg for Se to 6604 mg/kg for K, with no Pb detected in any of the samples. Anti-nutritional factors, including tannins (20.8–155 mg/100 g), oxalates (0.21–0.66 mg/100 g), and phytates (0.23–2.30 mg/100 g), were found to be at levels unlikely to significantly impact human health. The results demonstrate that the drying method affects both the nutritional and anti-nutritional content of the fruits. Freeze drying, while preserving dietary nutrients more effectively and reducing drying time, also retains higher levels of tannins, an anti-nutritional compound. This highlights a trade-off between nutrient preservation and the retention of harmful constituents. In conclusion, the edible parts of these wild plants are valuable sources of minerals and nutrients and, with proper drying methods, could be used as nutritious food options for human consumption.
{"title":"Nutritional, Antinutritional, and Elemental Compositions of Wild Edible Fruits (Syzygium guineense, Citrus medica, and Ziziphus spina-christi) Grown in Ethiopia","authors":"Tilahun Belayneh Asfaw , Fekade Beshah Tessema , Bewketu Mehari","doi":"10.1016/j.rechem.2026.103056","DOIUrl":"10.1016/j.rechem.2026.103056","url":null,"abstract":"<div><div>Ethiopia is home to a variety of wild edible plants that can serve as important sources of nutrition for humans. However, the nutritional value of these plants can be influenced by various factors, including their preparation and drying methods. This study aimed to evaluate the nutritional, anti-nutritional, and mineral contents of the fruits, seeds, and peels of three wild edible plant species (<em>Syzygium guineense</em> (Willd.) DC., <em>Citrus medica</em> L., <em>Ziziphus spina-christi</em> (L.) Desf.) and to assess the impact of different drying techniques (sun-drying, room-drying, and freeze-drying) on these properties. To analyze the mineral content, inductively coupled plasma optical emission spectroscopy (ICP-OES) was used after microwave acid digestion. The study found significant (<em>p</em> < 0.05) variations in nutritional, anti-nutritional, and mineral content across the plant species and drying methods. Moisture content after drying ranged from 7.55% to 14.10%, which is too low to ensure safe long-term storage of the fruits. The nutritional components, including protein (0.55–2.52%), fat (0.25–4.98%), fiber (2.03–13.68%), ash (1.92–2.52%), and carbohydrates (2.35–27.61%), varied widely across species and drying methods. Mineral concentrations ranged from 0.31 mg/kg for Se to 6604 mg/kg for K, with no Pb detected in any of the samples. Anti-nutritional factors, including tannins (20.8–155 mg/100 g), oxalates (0.21–0.66 mg/100 g), and phytates (0.23–2.30 mg/100 g), were found to be at levels unlikely to significantly impact human health. The results demonstrate that the drying method affects both the nutritional and anti-nutritional content of the fruits. Freeze drying, while preserving dietary nutrients more effectively and reducing drying time, also retains higher levels of tannins, an anti-nutritional compound. This highlights a trade-off between nutrient preservation and the retention of harmful constituents. In conclusion, the edible parts of these wild plants are valuable sources of minerals and nutrients and, with proper drying methods, could be used as nutritious food options for human consumption.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103056"},"PeriodicalIF":4.2,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036296","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}
Melanogenesis, the process of melanin production in human skin, is critically regulated by the enzyme tyrosinase. The inhibition of this enzyme provides a promising therapeutic strategy for the development of depigmenting agents, with broad potential applications in both cosmetic and medical fields. In this study, a novel series of 1H-benzo[f]chromene-2-carboxylate derivatives (4a–j) was designed, synthesized, and evaluated for their in vitro tyrosinase inhibitory activity. Except for compound 4g bearing a 4-nitro substituent, the results revealed that most synthesized analogs exhibited remarkably potent inhibition, with IC50 values ranging from 1.21 μM to 8.0 μM, outperforming the standard reference compound, kojic acid. Notably, compounds 4a and 4c were identified as the most potent molecules, exhibiting IC50 values of 1.5 ± 0.54 μM and 1.21 ± 0.011 μM, respectively. A kinetic study of the lead compound 4c revealed that it acts as a mixed-type inhibitor. To elucidate the molecular mechanism of inhibition, computational analyses were conducted. Molecular docking demonstrated that 4c fits securely within the enzyme's binding pocket. Molecular dynamics simulations confirmed the formation of a stable protein–ligand complex. Density functional theory (DFT) calculations provided additional insight into the compound's electronic properties and reactivity. Collectively, these findings highlight the 1H-benzo[f]chromene-2-carboxylate scaffold as a highly promising candidate for the development of new tyrosinase inhibitors, warranting further investigation.
{"title":"1H-benzo[f]chromene-2-carboxylate derivatives: synthesis, computational investigations (docking, MD, and DFT), and in vitro biological evaluation as tyrosinase inhibitors","authors":"Somaye Karimian , Niloofar Nikeghbali , Asma Nahaei , Maryam Kabiri , Alireza Poustforoosh , Amirhossein Sakhteman , Mehdi Khoshneviszadeh","doi":"10.1016/j.rechem.2026.103047","DOIUrl":"10.1016/j.rechem.2026.103047","url":null,"abstract":"<div><div>Melanogenesis, the process of melanin production in human skin, is critically regulated by the enzyme tyrosinase. The inhibition of this enzyme provides a promising therapeutic strategy for the development of depigmenting agents, with broad potential applications in both cosmetic and medical fields. In this study, a novel series of 1<em>H</em>-benzo[<em>f</em>]chromene-2-carboxylate derivatives (<strong>4a–j</strong>) was designed, synthesized, and evaluated for their in vitro tyrosinase inhibitory activity. Except for compound <strong>4</strong> <strong>g</strong> bearing a 4-nitro substituent, the results revealed that most synthesized analogs exhibited remarkably potent inhibition, with IC<sub>50</sub> values ranging from 1.21 μM to 8.0 μM, outperforming the standard reference compound, kojic acid. Notably, compounds <strong>4a</strong> and <strong>4c</strong> were identified as the most potent molecules, exhibiting IC<sub>50</sub> values of 1.5 ± 0.54 μM and 1.21 ± 0.011 μM, respectively. A kinetic study of the lead compound <strong>4c</strong> revealed that it acts as a mixed-type inhibitor. To elucidate the molecular mechanism of inhibition, computational analyses were conducted. Molecular docking demonstrated that <strong>4c</strong> fits securely within the enzyme's binding pocket. Molecular dynamics simulations confirmed the formation of a stable protein–ligand complex. Density functional theory (DFT) calculations provided additional insight into the compound's electronic properties and reactivity. Collectively, these findings highlight the 1<em>H</em>-benzo[<em>f</em>]chromene-2-carboxylate scaffold as a highly promising candidate for the development of new tyrosinase inhibitors, warranting further investigation.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103047"},"PeriodicalIF":4.2,"publicationDate":"2026-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036355","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 : 2026-01-10DOI: 10.1016/j.rechem.2026.103052
Shu-Juan Gao , Chong Hu , Feng Li , Ling Wang
Boron exhibits intrinsic electronic defects, which contribute to the formation of boron-based binary clusters with distinct properties. This study presents a quantum chemical investigation of the B8Ca3 cluster, which features an intuitive three-layered structure: a quasi-planar B8 molecular wheel, a CaCa dimer positioned above the wheel, and a single Ca unit located beneath it. From the perspective of aromaticity, the B8Ca3 cluster is a binary system with dual 6π/6σ aromaticity, and its electronic configuration complies with the (4n + 2) Hückel rule. Born-Oppenheimer Molecular Dynamics (BOMD) simulations were conducted to explore the dynamic behavior of the cluster, revealing that B8Ca3 possesses dynamic fluxionality, with a negligible intramolecular torsional barrier between the B8 molecular wheel and the Ca2 ligand. Additionally, chemical bond analysis indicates charge transfer from the metal to the B8 molecular wheel, leading to the formation of a formal [CaCa]2+[B8]4−[Ca]2+ complex. In conclusion, the B8Ca3 cluster provides a new example for investigating the dynamic structural fluxionality of molecular systems.
硼表现出固有的电子缺陷，这有助于形成具有不同性质的硼基二元团簇。本研究对B8Ca3簇进行了量子化学研究，该簇具有直观的三层结构：准平面B8分子轮，CaCa二聚体位于轮上方，单个Ca单元位于轮下方。从芳构性的角度看，B8Ca3簇是具有双6π/6σ芳构性的二元体系，其电子构型符合（4n + 2） h ckel规则。Born-Oppenheimer分子动力学（BOMD）模拟揭示了B8Ca3具有动态流动性，B8分子轮和Ca2配体之间的分子内扭转屏障可以忽略不计。此外，化学键分析表明电荷从金属转移到B8分子轮，导致形成正式的[CaCa]2+[B8]4−[Ca]2+络合物。总之，B8Ca3簇为研究分子体系的动态结构流动性提供了一个新的例子。
{"title":"Chemical bonding and structural fluxionality of a boron-based B8Ca3 cluster","authors":"Shu-Juan Gao , Chong Hu , Feng Li , Ling Wang","doi":"10.1016/j.rechem.2026.103052","DOIUrl":"10.1016/j.rechem.2026.103052","url":null,"abstract":"<div><div>Boron exhibits intrinsic electronic defects, which contribute to the formation of boron-based binary clusters with distinct properties. This study presents a quantum chemical investigation of the B<sub>8</sub>Ca<sub>3</sub> cluster, which features an intuitive three-layered structure: a quasi-planar B<sub>8</sub> molecular wheel, a Ca<img>Ca dimer positioned above the wheel, and a single Ca unit located beneath it. From the perspective of aromaticity, the B<sub>8</sub>Ca<sub>3</sub> cluster is a binary system with dual 6π/6σ aromaticity, and its electronic configuration complies with the (4n + 2) Hückel rule. Born-Oppenheimer Molecular Dynamics (BOMD) simulations were conducted to explore the dynamic behavior of the cluster, revealing that B<sub>8</sub>Ca<sub>3</sub> possesses dynamic fluxionality, with a negligible intramolecular torsional barrier between the B<sub>8</sub> molecular wheel and the Ca<sub>2</sub> ligand. Additionally, chemical bond analysis indicates charge transfer from the metal to the B<sub>8</sub> molecular wheel, leading to the formation of a formal [Ca<img>Ca]<sup>2+</sup>[B<sub>8</sub>]<sup>4−</sup>[Ca]<sup>2+</sup> complex. In conclusion, the B<sub>8</sub>Ca<sub>3</sub> cluster provides a new example for investigating the dynamic structural fluxionality of molecular systems.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103052"},"PeriodicalIF":4.2,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973313","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}
Breast cancer (BC) is among the most prevalent forms of cancer affecting women. The human epidermal growth factor receptor-2 (HER2) accounts for 20% of all BC cases. Novel 1,4-dihydropyrimidine Schiff base derivatives were synthesized using a grinding stone method, combining 1,4-dihydropyrimidine, substituted aromatic aldehyde, and p-toluenesulphonic acid (p-TSA) as a catalyst. The resulting compounds underwent characterization through FT-IR, NMR (13C, 1H), GC–MS, and CHNS analysis. Furthermore, these new 1,4-dihydropyrimidine analogues were assessed for their cytotoxicity against cancer and normal cell lines, with Doxorubicin serving as the reference drug. Notably, 1,4-dihydropyrimidine compound 1 h exhibited potent cytotoxic activity (HepG2, LC50–0.06 μM, MCF-7, LC50–0.70 μM, HeLa, LC50–0.76 μM). The synthesized compounds demonstrated safety based on their IC50 values against normal cell lines (HEK-293, LO2, and MRC5). The compound 1 h demonstrated an inhibitory effect on HER2 (PDBID:1Z11) with a binding energy of (−9.7Kcal/mol compared to Doxorubicin (−7.8Kcal/mol). ADME-Tox properties and pharmacokinetics studies were predicted for the synthesized analogs. Optimal shape and dimensions were determined using DFT with the B3LYP/6–311++G (DP) basis set. HOMO-LUMO analysis revealed that compound 1 h (−8.2883 eV) to (−5.821 eV) possessed a significant energy gap (2.4632 eV for compound 1 h). Molecular dynamics (MD) simulations of the HER2 (PDB ID: 1Z11) receptor and compound 1 h demonstrate stable binding, with minimal fluctuations observed over 50 ns, confirming the stability of the ligand–receptor interaction, particularly in the treatment of HER2-positive breast cancer. Given these findings, compound 1 h may be used as a potential anti-cancer drug.
{"title":"P-TSA-catalyzed green synthesis of new 1,4-dihydropyrimidine derivatives inhibitor for HER2 receptor as anti-cancer agents: Molecular docking, ADME-Tox analysis, DFT calculation & MD simulation","authors":"Subramanian Abarna , Surendrakumar Radhakrishnan , D. Sangeetha , Karthikeyan Muthusamy , Swetha Subramaniyan","doi":"10.1016/j.rechem.2026.103062","DOIUrl":"10.1016/j.rechem.2026.103062","url":null,"abstract":"<div><div>Breast cancer (BC) is among the most prevalent forms of cancer affecting women. The human epidermal growth factor receptor-2 (HER2) accounts for 20% of all BC cases. Novel 1,4-dihydropyrimidine Schiff base derivatives were synthesized using a grinding stone method, combining 1,4-dihydropyrimidine, substituted aromatic aldehyde, and p-toluenesulphonic acid (p-TSA) as a catalyst. The resulting compounds underwent characterization through FT-IR, NMR (<sup>13</sup>C, <sup>1</sup>H), GC–MS, and CHNS analysis. Furthermore, these new 1,4-dihydropyrimidine analogues were assessed for their cytotoxicity against cancer and normal cell lines, with Doxorubicin serving as the reference drug. Notably, 1,4-dihydropyrimidine compound <strong>1 h</strong> exhibited potent cytotoxic activity (HepG2, LC<sub>50</sub>–0.06 μM, MCF-7, LC<sub>50</sub>–0.70 μM, HeLa, LC<sub>50</sub>–0.76 μM). The synthesized compounds demonstrated safety based on their IC<sub>50</sub> values against normal cell lines (HEK-293, LO2, and MRC5). The compound <strong>1 h</strong> demonstrated an inhibitory effect on HER2 (PDBID:<span><span>1Z11</span><svg><path></path></svg></span>) with a binding energy of (−9.7Kcal/mol compared to Doxorubicin (−7.8Kcal/mol). ADME-Tox properties and pharmacokinetics studies were predicted for the synthesized analogs. Optimal shape and dimensions were determined using DFT with the B3LYP/6–311++G (DP) basis set. HOMO-LUMO analysis revealed that compound <strong>1 h</strong> (−8.2883 eV) to (−5.821 eV) possessed a significant energy gap (2.4632 eV for compound <strong>1 h</strong>). Molecular dynamics (MD) simulations of the HER2 (PDB ID: <span><span>1Z11</span><svg><path></path></svg></span>) receptor and compound 1 h demonstrate stable binding, with minimal fluctuations observed over 50 ns, confirming the stability of the ligand–receptor interaction, particularly in the treatment of HER2-positive breast cancer. Given these findings, compound <strong>1 h</strong> may be used as a potential anti-cancer drug.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103062"},"PeriodicalIF":4.2,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973315","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 : 2026-01-10DOI: 10.1016/j.rechem.2026.103060
Reem Adham Al-Bayati, Athraa S. Ahmed, Shaimaa H. Jaber, Dina A. Ali
Silver-doped copper oxide nanoparticles (Ag@CuO NPs) were synthesized via a UV-assisted photolysis route followed by calcination, and were evaluated as an efficient adsorbent for the removal of the cationic dye Safranin-O from aqueous media. The obtained nanomaterial was characterized by X-ray diffraction and transmission electron microscopy, confirming the formation of a monoclinic CuO phase with nanoscale crystallites and a near-spherical morphology. Batch adsorption experiments were conducted by varying the initial Safranin-O concentration, contact time, solution pH, and temperature. Rapid uptake was observed, and equilibrium was attained within 20 min at an initial concentration of 30 mg/L under natural pH conditions. The equilibrium data were better described by the Freundlich isotherm, indicating adsorption on a heterogeneous surface with non-uniform site energies. Kinetic analysis revealed that the adsorption followed the pseudo-second-order model (k₂ = 2.80 × 10−3 g·mg−1·min−1 at 25 °C). In contrast, diffusion diagnostics indicated that neither intraparticle diffusion nor liquid-film diffusion was the sole rate-limiting step. Thermodynamic parameters indicated an exothermic adsorption process (ΔH < 0), whereas slightly positive ΔG values under the studied conditions implied weak driving forces and limited spontaneity, consistent with predominantly physical interactions. Overall, Ag@CuO NPs demonstrated high adsorption performance for Safranin-O and represent a promising nanosorbent for rapid dye removal from contaminated water.
{"title":"Removal of safranin-O dye from an aqueous solution using a synthesized copper oxide nanoparticles doped by silver: Thermodynamic and kinetic study","authors":"Reem Adham Al-Bayati, Athraa S. Ahmed, Shaimaa H. Jaber, Dina A. Ali","doi":"10.1016/j.rechem.2026.103060","DOIUrl":"10.1016/j.rechem.2026.103060","url":null,"abstract":"<div><div>Silver-doped copper oxide nanoparticles (Ag@CuO NPs) were synthesized via a UV-assisted photolysis route followed by calcination, and were evaluated as an efficient adsorbent for the removal of the cationic dye Safranin-O from aqueous media. The obtained nanomaterial was characterized by X-ray diffraction and transmission electron microscopy, confirming the formation of a monoclinic CuO phase with nanoscale crystallites and a near-spherical morphology. Batch adsorption experiments were conducted by varying the initial Safranin-O concentration, contact time, solution pH, and temperature. Rapid uptake was observed, and equilibrium was attained within 20 min at an initial concentration of 30 mg/L under natural pH conditions. The equilibrium data were better described by the Freundlich isotherm, indicating adsorption on a heterogeneous surface with non-uniform site energies. Kinetic analysis revealed that the adsorption followed the pseudo-second-order model (k₂ = 2.80 × 10<sup>−3</sup> g·mg<sup>−1</sup>·min<sup>−1</sup> at 25 °C). In contrast, diffusion diagnostics indicated that neither intraparticle diffusion nor liquid-film diffusion was the sole rate-limiting step. Thermodynamic parameters indicated an exothermic adsorption process (ΔH < 0), whereas slightly positive ΔG values under the studied conditions implied weak driving forces and limited spontaneity, consistent with predominantly physical interactions. Overall, Ag@CuO NPs demonstrated high adsorption performance for Safranin-O and represent a promising nanosorbent for rapid dye removal from contaminated water.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103060"},"PeriodicalIF":4.2,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973414","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 : 2026-01-10DOI: 10.1016/j.rechem.2026.103041
Saiqa Nazir , Bushra Hafeez Kiani , Qaisar Abbas Bhatti , Khawaja Shafique Ahmad , Rajwali Khan , Sattam Al Otaibi , Khaled Althubeiti , Sadaf Kayani , Shahzad Akber Khan
Though the effects of the individual components plant extract (Ziziphus jujuba roots, stems, leaves, and fruit), biosynthesized silver nanoparticles (AgNPs), and healing clay (bentonite) as antibacterial, antioxidant, and antitumor agents have been documented, their combined action as a ternary system is a novel strategy. The purpose of this study is to examine how the suggested ternary system performs against particular human infections.
This research paper reports the combined effects of silver nanoparticles obtained from Ziziphus jujuba roots, stems, leaves, and fruit extracts on antibacterial, antioxidant, and antitumor activity. The transition in color from yellowish to dark brown in the extract indicated the synthesis of silver nanoparticles. UV–Vis spectroscopy studies of the extract showed absorption at 330–500 nm. FTIR spectroscopy has shown that alcohol, aromatic compounds, ethers, and esters played a primary role in the synthesis of silver nanoparticles from the precursor, followed by the capping of the AgNPs. The XRD pattern showed that the nanoparticles ranged in size from 20 to 40 nm to an average size of 30 nm and were spherical in morphology, as confirmed by the SEM images. The AgNPs obtained from roots and bentonite clay showed strong antibacterial and antifungal activity with zone of inhibition 8-12 mm and 4-28 mm, respectively. Bentonite clay showed strong antitumor and antioxidant activity with IC50 values 24.83 μg/ml and 123.36 μg/ml, respectively. Among different AgNPs of plant extracts, Root has shown the highest antitumor and antioxidant potential with IC50 values 105.03 μg/ml and 138.68 μg/ml, respectively. In summary, the bentonite clay and the examined AgNPs showed a remarkable increase in their pharmacological activities in the order bentonite clay> AgNPs> crude extracts. The inclusion of these discoveries will be helpful in achieving the growing demand for compounds of pharmacological importance.
{"title":"Investigating the role of Ziziphus Jujuba in the development of bentonite-AgNPs composites for advanced bioactive applications","authors":"Saiqa Nazir , Bushra Hafeez Kiani , Qaisar Abbas Bhatti , Khawaja Shafique Ahmad , Rajwali Khan , Sattam Al Otaibi , Khaled Althubeiti , Sadaf Kayani , Shahzad Akber Khan","doi":"10.1016/j.rechem.2026.103041","DOIUrl":"10.1016/j.rechem.2026.103041","url":null,"abstract":"<div><div>Though the effects of the individual components plant extract (<em>Ziziphus jujuba</em> roots, stems, leaves, and fruit), biosynthesized silver nanoparticles (AgNPs), and healing clay (bentonite) as antibacterial, antioxidant, and antitumor agents have been documented, their combined action as a ternary system is a novel strategy. The purpose of this study is to examine how the suggested ternary system performs against particular human infections.</div><div>This research paper reports the combined effects of silver nanoparticles obtained from <em>Ziziphus jujuba</em> roots, stems, leaves, and fruit extracts on antibacterial, antioxidant, and antitumor activity. The transition in color from yellowish to dark brown in the extract indicated the synthesis of silver nanoparticles. UV–Vis spectroscopy studies of the extract showed absorption at 330–500 nm. FTIR spectroscopy has shown that alcohol, aromatic compounds, ethers, and esters played a primary role in the synthesis of silver nanoparticles from the precursor, followed by the capping of the AgNPs. The XRD pattern showed that the nanoparticles ranged in size from 20 to 40 nm to an average size of 30 nm and were spherical in morphology, as confirmed by the SEM images. The AgNPs obtained from roots and bentonite clay showed strong antibacterial and antifungal activity with zone of inhibition 8-12 mm and 4-28 mm, respectively. Bentonite clay showed strong antitumor and antioxidant activity with IC<sub>50</sub> values 24.83 μg/ml and 123.36 μg/ml, respectively. Among different AgNPs of plant extracts, Root has shown the highest antitumor and antioxidant potential with IC<sub>50</sub> values 105.03 μg/ml and 138.68 μg/ml, respectively. In summary, the bentonite clay and the examined AgNPs showed a remarkable increase in their pharmacological activities in the order bentonite clay> AgNPs> crude extracts. The inclusion of these discoveries will be helpful in achieving the growing demand for compounds of pharmacological importance.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"20 ","pages":"Article 103041"},"PeriodicalIF":4.2,"publicationDate":"2026-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973415","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号