Pub Date : 2026-01-18DOI: 10.1016/j.rechem.2026.103039
Mohamed A. Hassan, Abdulrahman M.AlMutairi, Saud N.AlFadhli, Salman S. AlOtaibi, Mohammed S. Alhussin, Sami Al Saeed
The main component of dry chemical extinguishing powder is mono-ammonium phosphate (MAP). The fire suppression efficiency depends on the content of MAP in the dry powder. In relation to safety and quality of use of dry chemical extinguishing powder, it is important to measure the content of MAP in relation to the other components. The ISO 7202 applies manual acid-base titration using a pH meter to detect the equivalence point and consequently determine the MAP content in dry chemical extinguishing powder. In this method, it is hard to detect the equivalence point, which leads to errors in measuring the MAP content reaching 24%. The new analytical method developed in this research work is based on automatic potentiometric titration and an accurate way of detecting the equivalence point without using any buffering media (KCl). The use of KCl as a buffering medium leads to a large error (−12%) in measuring MAP content compared to not using KCl (−2.4%). The calibration curve for measuring MAP concentration shows the linearity of the method with an R square equal to 0.999. The limit of detection of the new method is 0.04% of MAP.
{"title":"NEW and accurate analytical method for measuring mono-ammonium phosphate content in dry chemical extinguishing powder (part I)","authors":"Mohamed A. Hassan, Abdulrahman M.AlMutairi, Saud N.AlFadhli, Salman S. AlOtaibi, Mohammed S. Alhussin, Sami Al Saeed","doi":"10.1016/j.rechem.2026.103039","DOIUrl":"10.1016/j.rechem.2026.103039","url":null,"abstract":"<div><div>The main component of dry chemical extinguishing powder is mono-ammonium phosphate (MAP). The fire suppression efficiency depends on the content of MAP in the dry powder. In relation to safety and quality of use of dry chemical extinguishing powder, it is important to measure the content of MAP in relation to the other components. The ISO 7202 applies manual acid-base titration using a pH meter to detect the equivalence point and consequently determine the MAP content in dry chemical extinguishing powder. In this method, it is hard to detect the equivalence point, which leads to errors in measuring the MAP content reaching 24%. The new analytical method developed in this research work is based on automatic potentiometric titration and an accurate way of detecting the equivalence point without using any buffering media (KCl). The use of KCl as a buffering medium leads to a large error (−12%) in measuring MAP content compared to not using KCl (−2.4%). The calibration curve for measuring MAP concentration shows the linearity of the method with an R square equal to 0.999. The limit of detection of the new method is 0.04% of MAP.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103039"},"PeriodicalIF":4.2,"publicationDate":"2026-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036351","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 alarming rise in lower-respiratory tract infections (LRTIs) post COVID-19 pandemic is a serious global healthcare concern that necessitates urgent therapeutic solutions. In this study, we have concentrated on RNA-dependent RNA-polymerase (RdRp), which can serve as a promising target for drug development against LRTI-causing viruses. To achieve this, we aim to take the study beyond evolutionary validation between the viruses and examine conserved residues to encourage structure-based drug design. We have retrieved whole genomes of viruses causing LRTI (n = 345) viz., influenza, Rhinovirus, respiratory syncytial virus (RSV), human metapneumovirus (HMPV), and severe acute respiratory syndrome (SARS) coronavirus (SARS-CoV and SARS-CoV-2). Interestingly, local alignment of RNA polymerase protein sequences of LRTI causing viruses reveal coherence in the catalytic domains indicating the presence of conserved motifs in SARS-CoV-2, HMPV, RSV (∼50 to 80% similarities). These similarities encouraged us to examine anti-RSV anti-viral peptides (AVPs) against the RNA-polymerases of HMPV and SARS-CoV-2. The clustering approach and dynamics simulations further aided the identification of an anti-RSV AVP-candidate (P15) showing higher affinity (Energy < −200 kcal/mol). These results were further validated through MM-PBSA analysis, highlighting favorable binding free energetics. Our study reveals conserved stretches in the catalytic domain and was considered to be important drug targets in RSV, SARS-CoV-2, and HMPV. Despite of global genomic dissimilarities, the present study stands out by depicting the relevance of local similarities and conserved residues in the putative targets for drug designing. These findings strongly encourage further experimental validations and genomic excavations for therapeutic breakthroughs against emerging viruses.
{"title":"Probing conserved catalytic domains in RNA polymerases of severe acute respiratory syndrome coronavirus, human metapneumovirus and respiratory syncytial virus for computational insights","authors":"Romita Guchhait , Soumya Basu , Rayapadi G. Swetha , Hithesh Kumar , Deepak Kumar Jha , Likun Panda , Sudha Ramaiah , Anand Anbarasu","doi":"10.1016/j.rechem.2026.103075","DOIUrl":"10.1016/j.rechem.2026.103075","url":null,"abstract":"<div><div>The alarming rise in lower-respiratory tract infections (LRTIs) post COVID-19 pandemic is a serious global healthcare concern that necessitates urgent therapeutic solutions. In this study, we have concentrated on RNA-dependent RNA-polymerase (RdRp), which can serve as a promising target for drug development against LRTI-causing viruses. To achieve this, we aim to take the study beyond evolutionary validation between the viruses and examine conserved residues to encourage structure-based drug design. We have retrieved whole genomes of viruses causing LRTI (<em>n</em> = 345) viz., influenza, Rhinovirus, respiratory syncytial virus (RSV), human metapneumovirus (HMPV), and severe acute respiratory syndrome (SARS) coronavirus (SARS-CoV and SARS-CoV-2). Interestingly, local alignment of RNA polymerase protein sequences of LRTI causing viruses reveal coherence in the catalytic domains indicating the presence of conserved motifs in SARS-CoV-2, HMPV, RSV (∼50 to 80% similarities). These similarities encouraged us to examine anti-RSV anti-viral peptides (AVPs) against the RNA-polymerases of HMPV and SARS-CoV-2. The clustering approach and dynamics simulations further aided the identification of an anti-RSV AVP-candidate (P15) showing higher affinity (Energy < −200 kcal/mol). These results were further validated through MM-PBSA analysis, highlighting favorable binding free energetics. Our study reveals conserved stretches in the catalytic domain and was considered to be important drug targets in RSV, SARS-CoV-2, and HMPV. Despite of global genomic dissimilarities, the present study stands out by depicting the relevance of local similarities and conserved residues in the putative targets for drug designing. These findings strongly encourage further experimental validations and genomic excavations for therapeutic breakthroughs against emerging viruses.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103075"},"PeriodicalIF":4.2,"publicationDate":"2026-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036298","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 : 2026-01-16DOI: 10.1016/j.rechem.2026.103061
Thompho Jason Rashamuse , Abongile Nwabisa Jijana , William Moloto , Nomampondo Penelope Magwa
Organic materials with tunable photophysical properties are vital for advanced light-emitting and charge-transport technologies. However, designing molecules that combine strong fluorescence with high thermal stability remains a significant challenge. This study presents the synthesis of four novel imidazole-based donor–π–acceptor (D–π–A) small molecules, IM3OMe, IM3Me, IM3F, and IM4F, tailored for organic electronic applications. A five-step synthetic route, incorporating isocyanide chemistry and Suzuki–Miyaura coupling, enabled selective substitution at the imidazole 5-position and the attachment of a carbazole donor unit. Structural characterization was performed using NMR, FTIR, and high-resolution mass spectrometry. The compounds exhibited solvent-dependent absorption and violet fluorescence, with large Stokes shifts (120–125 nm in EtOAc; 146–147 nm in DMSO). Fluorinated derivatives demonstrated enhanced fluorescence in low-polarity solvents. Electrochemical analysis revealed reversible redox behavior and tunable charge transport properties. Notably, IM3OMe displayed the smallest bandgap (0.844 eV), while fluorinated analogues exhibited lower charge-transfer resistance and longer electron lifetimes. Thermal analysis indicated that electron-donating substituents reduced thermal stability, whereas fluorinated derivatives enhanced it, with IM4F showing the highest thermal robustness. The data presented in this study provide valuable insights into the structure-property relationships of these newly explored imidazole-based D–π–A systems.
{"title":"Exploring tunable optical and electrochemical properties of donor–π–acceptor imidazole derivatives for organic electronics","authors":"Thompho Jason Rashamuse , Abongile Nwabisa Jijana , William Moloto , Nomampondo Penelope Magwa","doi":"10.1016/j.rechem.2026.103061","DOIUrl":"10.1016/j.rechem.2026.103061","url":null,"abstract":"<div><div>Organic materials with tunable photophysical properties are vital for advanced light-emitting and charge-transport technologies. However, designing molecules that combine strong fluorescence with high thermal stability remains a significant challenge. This study presents the synthesis of four novel imidazole-based donor–π–acceptor (D–π–A) small molecules, <strong>IM3OMe</strong>, <strong>IM3Me</strong>, <strong>IM3F</strong>, and <strong>IM4F</strong>, tailored for organic electronic applications. A five-step synthetic route, incorporating isocyanide chemistry and Suzuki–Miyaura coupling, enabled selective substitution at the imidazole 5-position and the attachment of a carbazole donor unit. Structural characterization was performed using NMR, FTIR, and high-resolution mass spectrometry. The compounds exhibited solvent-dependent absorption and violet fluorescence, with large Stokes shifts (120–125 nm in EtOAc; 146–147 nm in DMSO). Fluorinated derivatives demonstrated enhanced fluorescence in low-polarity solvents. Electrochemical analysis revealed reversible redox behavior and tunable charge transport properties. Notably, <strong>IM3OMe</strong> displayed the smallest bandgap (0.844 eV), while fluorinated analogues exhibited lower charge-transfer resistance and longer electron lifetimes. Thermal analysis indicated that electron-donating substituents reduced thermal stability, whereas fluorinated derivatives enhanced it, with <strong>IM4F</strong> showing the highest thermal robustness. The data presented in this study provide valuable insights into the structure-property relationships of these newly explored imidazole-based D–π–A systems.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103061"},"PeriodicalIF":4.2,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036297","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 : 2026-01-15DOI: 10.1016/j.rechem.2026.103068
Jing Liu , Yaowu Zhang , Tianchong Zhang , Bo Wang
A kind of Cadmium sulfide (CdS) nanorods/Titanium dioxide (TiO2) nanorods heterojunction structure is prepared successfully on the silica micropillar arrays surface. The TiO2 nanorods densely coat the silica micropillar surfaces, while CdS nanorods are mainly anchored atop the TiO2 nanorods. Both the CdS and TiO2 nanostructures exhibit high crystallinity, with a well-defined heterojunction formed at their interface. This bilayer architecture significantly can suppress reflection across the visible and ultraviolet spectral regions, thereby enhancing light absorption. The bilayer structure substantially outperforms single-layer CdS nanorods or TiO2 nanorods photoresistors, achieving a visible-light responsivity of 241 and a UV responsivity of 33.2 (the photoresistor in dark dividing the resistance exposed to light).
{"title":"Fabrication and photosensitive property of CdS nanorods/ TiO2 nanorods structure grown on silica micropillars array","authors":"Jing Liu , Yaowu Zhang , Tianchong Zhang , Bo Wang","doi":"10.1016/j.rechem.2026.103068","DOIUrl":"10.1016/j.rechem.2026.103068","url":null,"abstract":"<div><div>A kind of Cadmium sulfide (CdS) nanorods/Titanium dioxide (TiO<sub>2</sub>) nanorods heterojunction structure is prepared successfully on the silica micropillar arrays surface. The TiO<sub>2</sub> nanorods densely coat the silica micropillar surfaces, while CdS nanorods are mainly anchored atop the TiO<sub>2</sub> nanorods. Both the CdS and TiO<sub>2</sub> nanostructures exhibit high crystallinity, with a well-defined heterojunction formed at their interface. This bilayer architecture significantly can suppress reflection across the visible and ultraviolet spectral regions, thereby enhancing light absorption. The bilayer structure substantially outperforms single-layer CdS nanorods or TiO<sub>2</sub> nanorods photoresistors, achieving a visible-light responsivity of 241 and a UV responsivity of 33.2 (the photoresistor in dark dividing the resistance exposed to light).</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103068"},"PeriodicalIF":4.2,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036361","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 : 2026-01-15DOI: 10.1016/j.rechem.2026.103071
Bingxue Wen , Ziwen Wu , YanHua Yuan , Gang Wang , Bohan Gu , Zhiqin Geng , Xin Huang
Long-term exposure to aromatic volatile organic compounds (VOCs) will create a lot of damage in the body, making their efficient collection and highly sensitive detection a crucial task. Herein, we developed a flexible surface-enhanced Raman scattering (SERS) substrate by loading gold nanoparticle multimers onto oil blotting paper (Au NPs-OBP) for the highly sensitive detection of aromatic VOCs. Leveraging a hydrophobic surface and similarity compatibility principle, the substrate facilitates efficient adsorption of trace aromatic VOCs from human skin. The coagulation of the OBP further causes tight aggregation of Au NPs, anchoring them firmly to the fibers and generating dense hot spots for SERS enhancement. The Au NPs-OBP substrate confirms high sensitivity, with limits of detection (LOD) of 4.628 × 10−11 M and 9.422 × 10−9 M for Rhodamine 6G (R6G) and p-nitrophenol (4-NP), respectively. Finite difference time domain (FDTD) simulations demonstrated that the substrate possesses a homogeneous high local electromagnetic field. Excellent reproducibility was achieved across randomly selected spots on the same substrate and among substrates from different batches. The LOD for catechol was found to be 6.657 × 10−12 M, and the recovery rate improved further, varying between 89.26% and 97.09%. These results indicate that the Au NPs-OBP substrate is a promising platform for the highly sensitive detection of the aromatic VOCs.
{"title":"A flexible SERS substrate for highly sensitive detection of aromatic volatile organic compounds","authors":"Bingxue Wen , Ziwen Wu , YanHua Yuan , Gang Wang , Bohan Gu , Zhiqin Geng , Xin Huang","doi":"10.1016/j.rechem.2026.103071","DOIUrl":"10.1016/j.rechem.2026.103071","url":null,"abstract":"<div><div>Long-term exposure to aromatic volatile organic compounds (VOCs) will create a lot of damage in the body, making their efficient collection and highly sensitive detection a crucial task. Herein, we developed a flexible surface-enhanced Raman scattering (SERS) substrate by loading gold nanoparticle multimers onto oil blotting paper (Au NPs-OBP) for the highly sensitive detection of aromatic VOCs. Leveraging a hydrophobic surface and similarity compatibility principle, the substrate facilitates efficient adsorption of trace aromatic VOCs from human skin. The coagulation of the OBP further causes tight aggregation of Au NPs, anchoring them firmly to the fibers and generating dense hot spots for SERS enhancement. The Au NPs-OBP substrate confirms high sensitivity, with limits of detection (LOD) of 4.628 × 10<sup>−11</sup> M and 9.422 × 10<sup>−9</sup> M for Rhodamine 6G (R6G) and p-nitrophenol (4-NP), respectively. Finite difference time domain (FDTD) simulations demonstrated that the substrate possesses a homogeneous high local electromagnetic field. Excellent reproducibility was achieved across randomly selected spots on the same substrate and among substrates from different batches. The LOD for catechol was found to be 6.657 × 10<sup>−12</sup> M, and the recovery rate improved further, varying between 89.26% and 97.09%. These results indicate that the Au NPs-OBP substrate is a promising platform for the highly sensitive detection of the aromatic VOCs.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103071"},"PeriodicalIF":4.2,"publicationDate":"2026-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036360","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 : 2026-01-14DOI: 10.1016/j.rechem.2026.103069
Zhaoyang Li , Junru Liu , Yingying Yan , Xiujuan Shi , Benlong Cao , Yue Wang , Fuxun Huang , Jingtong Feng , Qingqiang Yao , Bo Liu , Xinmei Yang
The proteins encoded by the KRAS gene belong to the RAS family, with activating KRAS mutations strongly implicated in oncogenesis. The hard-to-target nature of KRAS proteins stems from their unique structural biology: a highly conserved spherical surface lacking deep hydrophobic binding pockets, topologically flat ligand-binding interfaces, and picomolar affinity for GTP/GDP. These features-combined with rigid conformational constraints- prevent effective competitive binding by traditional small molecule inhibitors, constituting the structural basis for the long-term ‘undruggable’ of this target. Recent breakthroughs have been made in the research of KRAS inhibitors, among which the research on KRASG12D has identified the compound KAL-21404358 and its P110 allosteric site to block KRAS activity. This groundbreaking discovery opens up entirely new directions for the development and design of novel drugs targeting KRAS. Using KAL-21404358 as lead, we developed the quinoline derivative WY-038 with enhanced KRASG12D affinity (KD 10.1110−6 M vs 10.72 M). Based on its better affinity and considering the effect of KRAS on downstream cRaf, subsequent structure-based optimization yielded novel quinoline analogs targeting KRASG12D-cRaf inhibition, finding some of them with better inhibition rates. Compound C42 demonstrated potent activity against KRAS-driven cell lines, with IC50 values of 13.42 ± 2.56 μM (LOVO), 12.55 ± 1.92 μM (NCIH-1385), 5.30 ± 1.23 μM (AsPC-1) and 6.84 ± 1.94 μM (PANC-1), respectively. Notably, C42 showed exceeded cisplatin's potency in AsPC-1 cells (5.30 ± 1.23 μM vs 6.54 ± 2.20 μM), and concentration-dependently suppressed KRAS-mediated PI3K/AKT and ERK1/2 signaling, inducing S-phase arrest in AsPC-1 cells. These findings establish compound C42 as a promising candidate for development and provide new perspectives for KRASG12D-cRaf-targeted anticancer agents.
KRAS基因编码的蛋白属于RAS家族，激活KRAS突变与肿瘤发生密切相关。KRAS蛋白难以靶向的性质源于其独特的结构生物学：高度保守的球形表面缺乏深疏水结合口袋，拓扑平面配体结合界面，对GTP/GDP具有皮摩尔亲和力。这些特征与刚性构象约束相结合，阻止了传统小分子抑制剂的有效竞争性结合，构成了该靶点长期“不可药物化”的结构基础。近年来，KRAS抑制剂的研究取得了突破性进展，其中对KRASG12D的研究发现了化合物KAL-21404358及其P110变构位点可以阻断KRAS活性。这一突破性的发现为开发和设计靶向KRAS的新型药物开辟了全新的方向。以KAL-21404358为先导物，我们开发了具有增强KRASG12D亲和力（KD 10.11×10−6 M vs 10.72 M）的喹啉衍生物WY-038。基于其较好的亲和性，并考虑到KRAS对下游cRaf的影响，随后基于结构的优化得到了新的靶向KRASG12D-cRaf的喹啉类似物，发现其中一些喹啉类似物具有较好的抑制率。化合物C42对kras驱动的细胞系具有较强的抑制活性，IC50值分别为13.42±2.56 μM （LOVO）、12.55±1.92 μM （NCIH-1385）、5.30±1.23 μM （AsPC-1）和6.84±1.94 μM （PANC-1）。值得注意的是，C42在AsPC-1细胞中表现出超过顺铂的效力（5.30±1.23 μM vs 6.54±2.20 μM），并且浓度依赖性地抑制kras介导的PI3K/AKT和ERK1/2信号，诱导AsPC-1细胞的s期阻滞。这些发现奠定了化合物C42的开发前景，并为krasg12d - craft靶向抗癌药物的开发提供了新的视角。
{"title":"Discovery of potent KRASG12D inhibitors disrupting RAS-Raf interaction to block activation","authors":"Zhaoyang Li , Junru Liu , Yingying Yan , Xiujuan Shi , Benlong Cao , Yue Wang , Fuxun Huang , Jingtong Feng , Qingqiang Yao , Bo Liu , Xinmei Yang","doi":"10.1016/j.rechem.2026.103069","DOIUrl":"10.1016/j.rechem.2026.103069","url":null,"abstract":"<div><div>The proteins encoded by the KRAS gene belong to the RAS family, with activating KRAS mutations strongly implicated in oncogenesis. The hard-to-target nature of KRAS proteins stems from their unique structural biology: a highly conserved spherical surface lacking deep hydrophobic binding pockets, topologically flat ligand-binding interfaces, and picomolar affinity for GTP/GDP. These features-combined with rigid conformational constraints- prevent effective competitive binding by traditional small molecule inhibitors, constituting the structural basis for the long-term ‘undruggable’ of this target. Recent breakthroughs have been made in the research of KRAS inhibitors, among which the research on KRAS<sup>G12D</sup> has identified the compound KAL-21404358 and its P110 allosteric site to block KRAS activity. This groundbreaking discovery opens up entirely new directions for the development and design of novel drugs targeting KRAS. Using KAL-21404358 as lead, we developed the quinoline derivative <strong>WY-038</strong> with enhanced KRAS<sup>G12D</sup> affinity (<em>K</em><sub>D</sub> 10.11<span><math><mo>×</mo></math></span>10<sup>−6</sup> M <em>vs</em> 10.72 M). Based on its better affinity and considering the effect of KRAS on downstream cRaf, subsequent structure-based optimization yielded novel quinoline analogs targeting KRAS<sup>G12D</sup>-cRaf inhibition, finding some of them with better inhibition rates. Compound C42 demonstrated potent activity against KRAS-driven cell lines, with IC<sub>50</sub> values of 13.42 ± 2.56 μM (LOVO), 12.55 ± 1.92 μM (NCIH-1385), 5.30 ± 1.23 μM (AsPC-1) and 6.84 ± 1.94 μM (PANC-1), respectively. Notably, C42 showed exceeded cisplatin's potency in AsPC-1 cells (5.30 ± 1.23 μM <em>vs</em> 6.54 ± 2.20 μM), and concentration-dependently suppressed KRAS-mediated PI3K/AKT and ERK1/2 signaling, inducing S-phase arrest in AsPC-1 cells. These findings establish compound C42 as a promising candidate for development and provide new perspectives for KRAS<sup>G12D</sup>-cRaf-targeted anticancer agents.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103069"},"PeriodicalIF":4.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036362","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 : 2026-01-14DOI: 10.1016/j.rechem.2026.103070
Hamed Kalawoun, Muriel Chaghouri, François Delattre, Cédric Gennequin
Dry reforming of methane (DRM) is a promising route for syngas production, especially over nanostructured catalysts. This study reports the synthesis of Ni-Co-Mg-Al-La mixed oxides derived from layered double hydroxides (LDHs) by two methods, conventional co-precipitation and a modified approach involving ultrasonic irradiation (US). The different compositions were characterized by XRD, TG/DTA, N2 adsorption-desorption, and SEM-EDX techniques. XRD and DTA results confirm that ultrasonic irradiation promotes the incorporation of lanthanum ions into the lamellar structure. Moreover, the specific surface areas of samples increase by 25% in the US. Due to the enhancement of physicochemical properties, catalysts prepared using ultrasound exhibited improved catalytic activity, with a 5.5% increase in CO2 conversion and a 4.7% increase in CH4 conversion. The characterization of spent catalysts (XRD, TG/DTA, SEM) revealed minimal carbon formation in the catalysts prepared with ultrasonic irradiation, demonstrating the promoting effect of sonication on the stability of catalysts against carbon deposition.
{"title":"Syngas production via CO2 reforming of methane over Ni-Co-Mg-Al-La catalysts derived from hydrotalcite precursors prepared by ultrasound-assisted co-precipitation method","authors":"Hamed Kalawoun, Muriel Chaghouri, François Delattre, Cédric Gennequin","doi":"10.1016/j.rechem.2026.103070","DOIUrl":"10.1016/j.rechem.2026.103070","url":null,"abstract":"<div><div>Dry reforming of methane (DRM) is a promising route for syngas production, especially over nanostructured catalysts. This study reports the synthesis of Ni-Co-Mg-Al-La mixed oxides derived from layered double hydroxides (LDHs) by two methods, conventional co-precipitation and a modified approach involving ultrasonic irradiation (US). The different compositions were characterized by XRD, TG/DTA, N<sub>2</sub> adsorption-desorption, and SEM-EDX techniques. XRD and DTA results confirm that ultrasonic irradiation promotes the incorporation of lanthanum ions into the lamellar structure. Moreover, the specific surface areas of samples increase by 25% in the US. Due to the enhancement of physicochemical properties, catalysts prepared using ultrasound exhibited improved catalytic activity, with a 5.5% increase in CO<sub>2</sub> conversion and a 4.7% increase in CH<sub>4</sub> conversion. The characterization of spent catalysts (XRD, TG/DTA, SEM) revealed minimal carbon formation in the catalysts prepared with ultrasonic irradiation, demonstrating the promoting effect of sonication on the stability of catalysts against carbon deposition.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103070"},"PeriodicalIF":4.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075153","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 : 2026-01-14DOI: 10.1016/j.rechem.2026.103066
H.A. Arjun , N. Manikandan , Ravi Kumar Rajan , K. Lakshmithendral , R. Elancheran , M. Ramanathan , Atanu Bhattacharjee , N.K. Lokanath , S. Kabilan
Prostate cancer (PCa) is a predominant malignancy in males, primarily influenced by androgen receptor (AR) activation, and presents limited treatment options in advanced stages. This research presents the design, synthesis, and thorough assessment of new benzohydrazide derivatives as effective androgen receptor antagonists, aiming to fulfill the demand for efficient, low-toxicity agents in prostate cancer treatment. Compounds (6 a-h) were designed using structure-based molecular docking against AR (PDB ID: 3V49), which indicated significant van der Waals interactions with hydrophobic residues (TRP741, LEU873) and hydrogen bonds with LEU704/HIE876 that maintain the inactive conformation and inhibit helix-12 closure. These compounds were synthesized via Schiff base condensation, characterized using spectral methods and single-crystal XRD (6d, 6 g, 6 h), and evaluated for ADME compliance, molecular dynamics stability, in vitro cytotoxicity (PC-3, LNCaP), apoptosis induction, and DNMT1 inhibition. Compounds 6d (LNCaP IC50: 7.17 ± 1.87 μM; PC-3 IC50: 32.09 ± 0.86 μM) and 6 g (LNCaP IC50: 10.45 ± 0.7 μM; PC-3 IC50: 44.65 ± 0.32 μM) demonstrated greater potency than bicalutamide, exhibiting dose-dependent effects, inducing apoptosis in LNCaP cells (AO/EtBr staining), showing non-toxicity to 3 T3 cells, and moderate inhibition of DNMT1 by 6d (23.9% at 100 μM). The presence of methoxy/hydroxy para-substituents enhanced activity by improving binding affinity, as indicated by Glide scores of −11.776 kcal/mol. The findings indicate that benzohydrazide derivatives featuring electron-donating substitutions are promising candidates for androgen receptor-specific therapy in prostate cancer.
{"title":"Design, synthesis, molecular docking, and crystal structure of benzohydrazide derivative as anti-cancer agents","authors":"H.A. Arjun , N. Manikandan , Ravi Kumar Rajan , K. Lakshmithendral , R. Elancheran , M. Ramanathan , Atanu Bhattacharjee , N.K. Lokanath , S. Kabilan","doi":"10.1016/j.rechem.2026.103066","DOIUrl":"10.1016/j.rechem.2026.103066","url":null,"abstract":"<div><div>Prostate cancer (PCa) is a predominant malignancy in males, primarily influenced by androgen receptor (AR) activation, and presents limited treatment options in advanced stages. This research presents the design, synthesis, and thorough assessment of new benzohydrazide derivatives as effective androgen receptor antagonists, aiming to fulfill the demand for efficient, low-toxicity agents in prostate cancer treatment. Compounds <strong><em>(6 a-h)</em></strong> were designed using structure-based molecular docking against AR (PDB ID: <span><span>3V49</span><svg><path></path></svg></span>), which indicated significant van der Waals interactions with hydrophobic residues (TRP741, LEU873) and hydrogen bonds with LEU704/HIE876 that maintain the inactive conformation and inhibit helix-12 closure. These compounds were synthesized via Schiff base condensation, characterized using spectral methods and single-crystal XRD (6d, 6 g, 6 h), and evaluated for ADME compliance, molecular dynamics stability, in vitro cytotoxicity (PC-3, LNCaP), apoptosis induction, and DNMT1 inhibition. Compounds 6d (LNCaP IC50: 7.17 ± 1.87 μM; PC-3 IC50: 32.09 ± 0.86 μM) and 6 g (LNCaP IC50: 10.45 ± 0.7 μM; PC-3 IC50: 44.65 ± 0.32 μM) demonstrated greater potency than bicalutamide, exhibiting dose-dependent effects, inducing apoptosis in LNCaP cells (AO/EtBr staining), showing non-toxicity to 3 T3 cells, and moderate inhibition of DNMT1 by 6d (23.9% at 100 μM). The presence of methoxy/hydroxy para-substituents enhanced activity by improving binding affinity, as indicated by Glide scores of −11.776 kcal/mol. The findings indicate that benzohydrazide derivatives featuring electron-donating substitutions are promising candidates for androgen receptor-specific therapy in prostate cancer.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103066"},"PeriodicalIF":4.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036249","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 : 2026-01-14DOI: 10.1016/j.rechem.2026.103049
Meera Gopinadh , K.S. Sunish , Sobhi Daniel
The present work reports the synthesis of a library of nineteen N-aryl pyrrole derivatives via a microwave-assisted, manganese-catalyzed Clauson–Kaas reaction. Among them, Bis(4-(1H-pyrrol-1-yl)phenyl) methane (3c) displayed the highest molecular docking affinity toward EGFR (−9.5 kcal/mol) and CDK-2 (−8.8 kcal/mol), as compared to co-crystallized ligands. For confirming the structures, we performed the DFT studies and among them, the geometry optimizations were carried out using the B3LYP functional with PCM (chloroform) in the Jaguar module of the Schrödinger Suite, employing the 6–311++G(d,p) basis set for most compounds and DEF2-SV(P) for halogen-containing derivatives. PES scans (B3LYP-D3 level) revealed global minima conformers of all the 19 compounds. The compound (3c) exhibited its most stable conformation at a dihedral angle of 300° between phenyl rings. The NMR chemical shift predictions (B3LYP-D3/LACVP) on these PES-optimized structures were closely correlated with experimental values (RMSD: 0.2–1.0 ppm for 1H, 0.5–1.6 ppm for 13C)). ADME studies using SwissADME and ADMETlab 3.0 revealed favourable pharmacokinetics, including high GI absorption for (3c). Toxicity prediction using ProTox-3.0 classified (3c) in class 4 (LD₅₀ = 1830 mg/kg) with minimal ecological risk. In vitro MTT assay in non-small lung cancer cell line (NSLC) of NCI-H460 further confirmed its anticancer activity (IC₅₀ = 67.31 μg/mL). These results suggest compound (3c) as a promising anticancer candidate with strong target affinity and drug-like behaviour.
{"title":"Microwave-assisted green synthesis and structural characterization of N-aryl pyrrole derivatives via Mn-catalyzed Clauson-Kaas reaction: DFT, NMR correlation, and bioactivity evaluation","authors":"Meera Gopinadh , K.S. Sunish , Sobhi Daniel","doi":"10.1016/j.rechem.2026.103049","DOIUrl":"10.1016/j.rechem.2026.103049","url":null,"abstract":"<div><div>The present work reports the synthesis of a library of nineteen N-aryl pyrrole derivatives via a microwave-assisted, manganese-catalyzed Clauson–Kaas reaction. Among them, <em>Bis</em>(4-(1H-pyrrol-1-yl)phenyl) methane (<strong>3c</strong>) displayed the highest molecular docking affinity toward EGFR (−9.5 kcal/mol) and CDK-2 (−8.8 kcal/mol), as compared to co-crystallized ligands. For confirming the structures, we performed the DFT studies and among them, the geometry optimizations were carried out using the B3LYP functional with PCM (chloroform) in the Jaguar module of the Schrödinger Suite, employing the 6–311++G(d,p) basis set for most compounds and DEF2-SV(P) for halogen-containing derivatives. PES scans (B3LYP-D3 level) revealed global minima conformers of all the 19 compounds. The compound (<strong>3c</strong>) exhibited its most stable conformation at a dihedral angle of 300° between phenyl rings. The NMR chemical shift predictions (B3LYP-D3/LACVP) on these PES-optimized structures were closely correlated with experimental values (RMSD: 0.2–1.0 ppm for <sup>1</sup>H, 0.5–1.6 ppm for <sup>13</sup>C)). ADME studies using SwissADME and ADMETlab 3.0 revealed favourable pharmacokinetics, including high GI absorption for (<strong>3c</strong>). Toxicity prediction using ProTox-3.0 classified (<strong>3c</strong>) in class 4 (LD₅₀ = 1830 mg/kg) with minimal ecological risk. In vitro MTT assay in non-small lung cancer cell line (NSLC) of NCI-H460 further confirmed its anticancer activity (IC₅₀ = 67.31 μg/mL). These results suggest compound (<strong>3c</strong>) as a promising anticancer candidate with strong target affinity and drug-like behaviour.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103049"},"PeriodicalIF":4.2,"publicationDate":"2026-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146036358","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 : 2026-01-13DOI: 10.1016/j.rechem.2026.103064
Alireza Banan
Covalent post-synthetic modification (PSM) represents a robust and irreversible strategy for precisely engineering the chemical functionality of metal–organic frameworks (MOFs) without compromising their structural integrity or porosity. This review surveys recent developments in covalent PSM approaches that enhance catalytic performance by introducing diverse functional groups—such as amines, carboxylic acids, sulfonic acids, phosphonic acids, imines, and guanidines—onto MOF organic linkers. These modifications enable fine-tuning of active site distribution, electronic environments, and acid–base properties, thereby facilitating cooperative and multifunctional catalysis. Through detailed analysis of structure–activity relationships and representative catalytic systems, covalent PSM is established as a powerful strategy for designing efficient, selective, and recyclable MOF-based heterogeneous catalysts applicable to a broad range of organic transformations.
{"title":"Covalent post-synthetic modification of metal-organic frameworks: A strategy for designing heterogeneous catalysts","authors":"Alireza Banan","doi":"10.1016/j.rechem.2026.103064","DOIUrl":"10.1016/j.rechem.2026.103064","url":null,"abstract":"<div><div>Covalent post-synthetic modification (PSM) represents a robust and irreversible strategy for precisely engineering the chemical functionality of metal–organic frameworks (MOFs) without compromising their structural integrity or porosity. This review surveys recent developments in covalent PSM approaches that enhance catalytic performance by introducing diverse functional groups—such as amines, carboxylic acids, sulfonic acids, phosphonic acids, imines, and guanidines—onto MOF organic linkers. These modifications enable fine-tuning of active site distribution, electronic environments, and acid–base properties, thereby facilitating cooperative and multifunctional catalysis. Through detailed analysis of structure–activity relationships and representative catalytic systems, covalent PSM is established as a powerful strategy for designing efficient, selective, and recyclable MOF-based heterogeneous catalysts applicable to a broad range of organic transformations.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"21 ","pages":"Article 103064"},"PeriodicalIF":4.2,"publicationDate":"2026-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146075147","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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