Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-03-08DOI: 10.1016/j.rechem.2026.103196
Lamis A. Yasin , M. Gaber , Kamal Y. El-Bradie , Esam A. Gomaa , Abdullah H. Mannaa , Rania R. Zaky
{"title":"DFT-validated structures and conformational studies of Cd(II), Ni(II), Hg(II) and Cu(II) complexes with 3-(2-(4-aminobenzoyl)hydrazono)-N-(pyridin-2-yl)butanamide: electrochemical, biological and docking evaluations","authors":"Lamis A. Yasin , M. Gaber , Kamal Y. El-Bradie , Esam A. Gomaa , Abdullah H. Mannaa , Rania R. Zaky","doi":"10.1016/j.rechem.2026.103196","DOIUrl":"10.1016/j.rechem.2026.103196","url":null,"abstract":"<div><div>In this work, Cd(II), Ni(II), Hg(II), and Cu(II) complexes of the hydrazono ligand 3-(2-(4-aminobenzoyl)hydrazono)-N-(pyridin-2-yl)butanamide (H<sub><strong><em>2</em></strong></sub>ABHPB) were synthesized and characterized using spectroscopic techniques and DFT calculations (DMol<sup>3</sup>). The electronic parameters revealed band gap values ranging from 1.878 to 3.036 eV. Cytotoxic evaluation against the HepG2 cell line showed that the free ligand exhibited the highest activity (IC<sub><strong><em>50</em></strong></sub> = 8.63 ± 0.7 μg/ml), followed by the Hg(II) complex (IC<sub><strong><em>50</em></strong></sub> = 10.33 ± 0.9 μg/ml), whereas the Cu(II) complex displayed the lowest activity (IC<sub><strong><em>50</em></strong></sub> = 64.14 ± 3.8 μg/ml). Interestingly, no direct correlation was observed between the HOMO-LUMO gap and cytotoxicity, indicating that biological activity is influenced by combined electronic and structural factors. Electrochemical studies demonstrated that complexation significantly alters redox behavior. Molecular docking supported the experimental findings, highlighting favorable interactions for the most active compounds. These results provide new insight into the structure activity relationship of H<sub>2</sub>ABHPB and its metal complexes.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103196"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388141","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-03-06DOI: 10.1016/j.rechem.2026.103201
Hajer Jlidi , Ferid Ben Nasr , Najeh Krayem , Dhouha Msalbi , Fares Elghali , Abir Ben Bacha , Raihane Charguia , Mohamed Sami Aifa , Hajer Guermazi , Sami Mnif , Ikram Jemel
{"title":"Plant material dependent synthesis of Dolerophanite/CuO nanoparticles and impact on the antimicrobial and cytotoxic activities","authors":"Hajer Jlidi , Ferid Ben Nasr , Najeh Krayem , Dhouha Msalbi , Fares Elghali , Abir Ben Bacha , Raihane Charguia , Mohamed Sami Aifa , Hajer Guermazi , Sami Mnif , Ikram Jemel","doi":"10.1016/j.rechem.2026.103201","DOIUrl":"10.1016/j.rechem.2026.103201","url":null,"abstract":"<div><div>Copper oxide nanoparticles (CuONPs) synthesized via green approaches have attracted growing attention for biomedical applications, particularly in combating antimicrobial resistance and cancer.</div><div>In this study Cu-based nanoparticles were biosynthesized using extracts from <em>Punica granatum</em>, <em>Teucrium marum, and Teucrium polium</em> followed by physicochemical characterization and biological evaluation. While <em>P. granatum</em> extract yielded phase-pure CuO nanoparticles, extracts from <em>T. marum</em> and <em>T. polium</em> enabled the formation of a Cu-based composite comprising copper oxide and dolerophanite, representing the first report of dolerophanite obtained through a green synthesis route. Biologically, nanoparticles derived from <em>T. polium</em> exhibited the strongest antibacterial and antibiofilm activities, whereas <em>T. marum</em> mediated nanoparticles showed the highest cytotoxic effect against <em>MCF-7</em> breast cancer cells with 19.3% of viability, followed by Tp-NPs (16.9%) and Tm-NPs (9.15%). Overall, these findings highlight the significant biomedical potential of biosynthesized Cu-based nanoparticles, particularly the novel dolerophanite/CuO composites produced using Teucrium extracts.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103201"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388144","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-03-04DOI: 10.1016/j.rechem.2026.103200
Yue Zhong , Yang-Yi Yin , Huan Yao , Liu-Pan Yang , Song-Meng Wang
{"title":"Synthesis, characterization and molecular recognition of molecular clips based on Triethylbenzene","authors":"Yue Zhong , Yang-Yi Yin , Huan Yao , Liu-Pan Yang , Song-Meng Wang","doi":"10.1016/j.rechem.2026.103200","DOIUrl":"10.1016/j.rechem.2026.103200","url":null,"abstract":"<div><div>Based on the 1,3,5-triethylbenzene scaffold, nine “catch doll clip” type intermediate were synthesized through ether, ester, and amide linkages bridging different functional groups. The structures of these compounds were characterized by <sup>1</sup>H NMR, <sup>13</sup>C NMR and HRMS. Their spatial structures were investigated through single-crystal X-ray diffraction and molecular simulations, revealing that the amide molecular clips exhibit a tripodal topological structure, qualifying as a precursor for novel molecular cages. Surface electrostatic potential distribution analysis demonstrated that this compound possesses a well-preorganized cavity providing multiple weak interaction sites for molecular recognition. Furthermore, <sup>1</sup>H NMR titration studies with uranyl nitrate revealed a binding constant of (2.1 ± 0.4) × 10<sup>2</sup> M<sup>−1</sup>. These findings establish that such preorganized claw-shaped intermediates with preorganized cavities lay a critical foundation for developing advanced molecular cage architectures.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103200"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388145","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}
{"title":"Resin-mediated green synthesis of CuO nanoparticles from Boswellia papyrifera: Comprehensive characterization and potent antibacterial and antioxidant properties","authors":"Mulat Fekadu Tadesse , Sisay Awoke Endalew , Belete Tesfaw Abebaw , Fekadu Chekol Admassie , Eshetu Wolde Mekonen , Assamen Ayalew Ejigu , Solomon Getachew Abate , Ranbir Kumar","doi":"10.1016/j.rechem.2026.103203","DOIUrl":"10.1016/j.rechem.2026.103203","url":null,"abstract":"<div><div>Green synthesis of metal-oxide nanoparticles using plant extracts offers an environmentally benign, cost-effective route to functional nanomaterials. This study reports a facile room-temperature synthesis of CuO nanoparticles using resin extract of <em>Boswellia papyrifera</em> as the reducing and stabilizing agent, and evaluates their structural, antioxidant and antibacterial properties. CuO nanoparticles were prepared by reduction of copper (II) sulfate pentahydrate with the resin extract and characterized by Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD) and scanning electron microscopy (SEM) to confirm phase, surface functionalization and morphology. Antioxidant capacity was measured by the DPPH radical-scavenging assay (IC₅₀ values determined), and antibacterial activity of both the crude resin and biosynthesized CuO NPs was assessed by disk-diffusion assays against four pathogenic strains (<em>Staphylococcus aureus</em>, <em>Listeria monocytogenes</em>, <em>Escherichia coli</em>, and <em>Klebsiella pneumoniae</em>). FTIR, XRD and SEM analyses confirmed formation of CuO with a heterogeneous particle-size distribution and evidence of resin-derived surface capping. Both the resin extract and CuO NPs exhibited dose-dependent DPPH scavenging, while CuO NPs produced larger inhibition zones, particularly against Gram-positive strains, than the crude extract. These results indicate that <em>B. papyrifera</em> resin provides a simple green route to CuO nanoparticles with promising antioxidant and antibacterial potential for further applied development.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103203"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387773","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-03-06DOI: 10.1016/j.rechem.2026.103210
Holilah , Agus Wedi Pratama , Asranudin , Nanang Masruchin , Widyastuti , Didik Prasetyoko , Nur Fitriana , Aminatun Nisa , Victor Feizal Knight , Mohd Nor Faiz Norrrahim
{"title":"Structural and physicochemical properties of microcrystalline cellulose isolated from waste paper pulp using citric acid hydrolysis","authors":"Holilah , Agus Wedi Pratama , Asranudin , Nanang Masruchin , Widyastuti , Didik Prasetyoko , Nur Fitriana , Aminatun Nisa , Victor Feizal Knight , Mohd Nor Faiz Norrrahim","doi":"10.1016/j.rechem.2026.103210","DOIUrl":"10.1016/j.rechem.2026.103210","url":null,"abstract":"<div><div>Microcrystalline cellulose (MCC) was isolated from waste paper pulp using an eco-friendly approach based on citric acid hydrolysis, offering a green alternative to conventional mineral acids. This study investigated the influence of citric acid concentration (3 M, 4 M, and 5 M) on the resulting MCC's properties, followed by purification and bleaching. The optimal condition was achieved with 4 M citric acid (MCC4), which produced MCC with a high crystallinity index (80.2%), a substantial yield (78.1%), and excellent thermal stability (T<sub>peak</sub> = 350.5 °C). The isolated rod-shaped MCC from paper pulp showed the particle dimension in the average of 14.98 μm with a narrow distribution. A comprehensive physicochemical analysis demonstrated that the properties of the resulting MCC (including density, pH, and ash content) were highly comparable to commercial Avicel PH-101. Notably, the prepared MCC4 exhibited superior functional properties, specifically higher water holding capacity (2.95 g/g) and oil holding capacity (3.05 g/g). The findings demonstrate that citric acid hydrolysis is a highly effective, non-corrosive, and environmentally friendly alternative to traditional mineral acid methods for MCC production. This research provides a viable pathway for transforming paper waste into high-value bioproducts suitable for pharmaceutical, food, and composite applications, contributing to a circular bio-economy.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103210"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147388142","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-02-26DOI: 10.1016/j.rechem.2026.103158
Anuoluwa Abimbola Akinsiku , Oluwatobi Ayobami Akomolafe , Alaba Oladipupo Adeyemi , Joseph Adebisi O. Olugbuyiro
{"title":"Synthesis of silver nanoparticles using Nymphaea nouchali-derived 9-Octadecenal: Antimicrobial, antidiabetic properties and in Silico ADMET insight","authors":"Anuoluwa Abimbola Akinsiku , Oluwatobi Ayobami Akomolafe , Alaba Oladipupo Adeyemi , Joseph Adebisi O. Olugbuyiro","doi":"10.1016/j.rechem.2026.103158","DOIUrl":"10.1016/j.rechem.2026.103158","url":null,"abstract":"<div><div>Nanotechnology leverages the extremely small size of materials within the range of 1–100 nm (nanoparticles), particularly silver nanoparticles, and their significant surface-to-volume ratio for therapeutic applications. Following the principle of green and sustainable chemistry, 9-octadecenal compound was isolated from <em>Nymphaea nouchali</em>, an aquatic weed and pollutant, first-ever as a reductant to synthesise AgNPs for biomedical use. Qualitative phytochemical screening and successive extraction were performed on the plant using a cold extraction method on a polarity scale. The 9-octadecenal compound was analysed with GC–MS and <sup>1</sup>H NMR. The reduction process was monitored with a UV–visible spectrophotometer. Molecular vibrations of O<img>H, C<img>H, C<img>O, and C<img>O at different intensities were observed in FTIR analysis, and XRD validated a face-centred cubic Ag structure. SEM-EDAX and XRF techniques further confirmed the AgNPs. The antimicrobial assay was done on <em>Klebsiella sp.</em>, <em>Salmonella sp.</em>, <em>Streptococcus pneumoniae</em> and <em>Candida albicans</em>. <em>Staphylococcus aureus</em> (ATCC 25923) and <em>Escherichia coli</em> (25922) were also used. An <em>in vitro</em> assay targeting α-amylase activity was used to evaluate the antidiabetic properties, and ADMET profiling was conducted to assess toxicity and cytotoxicity. AgNPs absorbed around 450 nm absorption wavelength. The AgNPs exhibited strong growth inhibition against all test organisms and also inhibited α-amylase, although not as effectively as the control. The ADMET predicted the isolated compound as non-toxic (LD<sub>50</sub> of 5000 mg/kg) and with cytotoxic potential. Thus, the AgNPs are a latent candidate for an antibacterial drug.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103158"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387770","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-02-26DOI: 10.1016/j.rechem.2026.103182
Simin Kafash, Amir Abdolmaleki
{"title":"Metal-free synthesis of benzimidazoles via pyridinium-catalyzed silane activation under atmospheric CO₂","authors":"Simin Kafash, Amir Abdolmaleki","doi":"10.1016/j.rechem.2026.103182","DOIUrl":"10.1016/j.rechem.2026.103182","url":null,"abstract":"<div><div>The conversion of CO₂ into valuable nitrogen-containing heterocycles represents an attractive and sustainable strategy in green chemistry. In this work, an efficient metal-free catalytic system was developed for synthesizing benzimidazoles under mild conditions. This system utilizes the ionic liquid 1-butyl-4-(dimethylamino)pyridinium bromide ([C<sub>4</sub>DMAP]Br) in combination with triethoxysilane as a hydride donor. The ionic liquid provides a synergistic Brønsted acidic and nucleophilic environment that effectively activates both <em>o</em>-phenylenediamine and the CO₂-derived intermediates, facilitating the hydride-transfer pathway. Under optimal conditions (atmospheric CO₂ pressure, 120 °C, 0.12 mmol of IL and 8 h) the reaction produced the target benzimidazoles in an excellent yield of 93%. Substrate scope studies confirmed the applicability of this system to a variety of substituted <em>o</em>-phenylenediamines. Notably, the catalyst could be readily recovered and reused for several consecutive cycles without significant loss of activity, demonstrating its good stability and operational practicality. Overall, this work provides a promising and sustainable approach for the fixation of CO₂ into valuable benzimidazole derivatives, contributing to the development of green, recyclable catalytic systems.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103182"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387771","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-02-26DOI: 10.1016/j.rechem.2026.103179
Roza Talaat Yaseen , Sardar Nouri Ahmad
{"title":"Integrated biomarker analysis in type 2 diabetes: soluble CD36, glycine, homocysteine, miR-375, and miR-126","authors":"Roza Talaat Yaseen , Sardar Nouri Ahmad","doi":"10.1016/j.rechem.2026.103179","DOIUrl":"10.1016/j.rechem.2026.103179","url":null,"abstract":"<div><div>Type 2 diabetes mellitus (T2DM) is a chronic metabolic disorder characterized by persistent hyperglycemia resulting from insulin resistance and progressive pancreatic β-cell dysfunction, and is associated with an increased risk of microvascular and macrovascular complications. The early detection and prognosis of these complications remain difficult to diagnose and, therefore, require reliable biomarkers. Thus, this study aimed at assessing the diagnostic and prognostic values of sCD36, miR-375, miR-126, glycine, and homocysteine in T2DM patients, and their associations with metabolic and vascular dysfunction. Despite extensive studies, there is still a great need for the discovery of early biomarkers of diabetic complications. This may be important in improving risk stratification and personalized treatment. These biomarkers could perhaps help further in early diagnosis, monitoring of disease progression, and guiding therapeutic interventions, thereby improving patient outcomes. A prospective observational study (July–October 2024) included 180 participants (90 T2DM patients, 90 controls). Biomarkers were assayed in blood samples by ELISA and quantitative PCR (qPCR). Correlation matrices, regression, and comparative tests were used for relationships studies with HbA1c, BMI, lipid profile, and complications such as nephropathy, neuropathy, and retinopathy. T2DM patients showed significantly elevated sCD36 (∼600 ng/mL), homocysteine (∼70 μmol/L), and miR-375 (3.81-fold increase), while glycine and miR-126 were decreased. sCD36 was highly associated with homocysteine (<em>r</em> = 0.71), indicating vascular oxidative stress. Glycine was inversely correlated with sCD36 and miR-375. miR-126 was downregulated and inversely related to HbA1c, cholesterol, and creatinine, indicating its involvement in metabolic impairment. These biomarkers, taken together, offer a comprehensive insight into pathophysiology, disease progression, and complications in T2DM. Their use would be very promising for early detection, risk stratification, and tailored therapy and justifies their inclusion in regular diabetic checkups for better patient management.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103179"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387699","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-02-25DOI: 10.1016/j.rechem.2026.103160
Krishna kanthi Gudimella , Ronak Lazarus , Wubshet Mekonnen Girma , Yoo-Jin Park , Balakishan Gorre , Amit Nag , Myung-Geol Pang , Gangaraju Gedda
{"title":"Sustainable biowaste-derived TiO2@CDs nanocomposite for photocatalytic dye degradation","authors":"Krishna kanthi Gudimella , Ronak Lazarus , Wubshet Mekonnen Girma , Yoo-Jin Park , Balakishan Gorre , Amit Nag , Myung-Geol Pang , Gangaraju Gedda","doi":"10.1016/j.rechem.2026.103160","DOIUrl":"10.1016/j.rechem.2026.103160","url":null,"abstract":"<div><div>Wastewater treatment is a crucial global concern with substantial environmental and public health ramifications. The degradation of carcinogenic impurities from industrial and domestic effluents has become challenging with conventional methods. Titanium dioxide‑carbon dots (TiO<sub>2</sub>@CDs) nanocomposite was synthesized from bulk TiO<sub>2</sub> employing <em>Ananas comosus</em> as carbon source via simple ultrasonication for photocatalytic degradation of pollutants. The present work highlights the tailored bandgap of TiO<sub>2</sub>@CDs specifically tuned to 2.31 eV, making it suitable for utilizing visible light radiation. The structural, electrochemical and optical characteristics of the synthesized TiO<sub>2</sub>@CDs nanocomposite were characterised using Ultraviolet-visible spectroscopy, X-ray photoelectron spectroscopy, Scanning electron microscopy, Fourier-transform infrared, and X-ray diffraction. Results showed that TiO<sub>2</sub>@CDs nanocomposite achieved 81% photocatalytic degradation of MB dye in 120 mins. Thus, this study opens a new possibility for developing effective semiconductor nanoparticles for applicability in photo-catalysis.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103160"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387701","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}
Results in ChemistryPub Date : 2026-05-05Epub Date: 2026-03-04DOI: 10.1016/j.rechem.2026.103197
Huan Tian , Ming Chen , Jiechang Nong , Taolin Liang , Yan Wu , Yushen Huang , Zhijie Yang
{"title":"Pharmacophore-based virtual screening, molecular dynamics simulations, and bioactivity validation for JAK1/TYK2 dual inhibitors","authors":"Huan Tian , Ming Chen , Jiechang Nong , Taolin Liang , Yan Wu , Yushen Huang , Zhijie Yang","doi":"10.1016/j.rechem.2026.103197","DOIUrl":"10.1016/j.rechem.2026.103197","url":null,"abstract":"<div><div>The JAK/STAT signaling pathway is a critical therapeutic target for autoimmune diseases. To overcome the safety limitations of pan-JAK inhibitors, dual JAK1/TYK2 inhibition has emerged as a promising strategy, aiming to maintain efficacy while minimizing JAK2-related hematological adverse effects. This study employed a computer-aided drug design approach, utilizing a dual-pharmacophore model for JAK1 and TYK2 to virtually screen a compound library. Subsequent functional screening in IFN-α-stimulated Jurkat cells identified four hits that downregulated STAT1 and STAT3 phosphorylation. Subsequent kinase inhibition assays confirmed that two of these compounds, T6309 and T4428, act as potent dual inhibitors of JAK1 and TYK2, with T6309 displaying markedly higher potency than T4428. Molecular docking and dynamics simulations revealed that T6309 and T4428 forms stable interactions with both targets, correlating with their higher activity. Moreover, T6309 and T4428 exhibited favorable oral pharmacokinetic properties in rats, with T6309 showing high oral bioavailability. Collectively, our work identifies T6309 and T4428 as two novel, potent, and orally bioavailable dual JAK1/TYK2 inhibitors, providing promising leads candidate for the treatment of autoimmune diseases and validating this targeted inhibition strategy.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"24 ","pages":"Article 103197"},"PeriodicalIF":4.2,"publicationDate":"2026-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147387708","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}