Journal of Molecular Recognition最新文献

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"39 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148088767","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"39 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148091263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"39 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148082186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"39 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148082187","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"39 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148078663","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"RETRACTION: Binding Affinity and In Vitro Cytotoxicity of Harmaline Targeting Different Motifs of Nucleic Acids: An Ultimate Drug Designing Approach","authors":"","doi":"10.1002/jmr.70032","DOIUrl":"10.1002/jmr.70032","url":null,"abstract":"<div>\u0000 \u0000 <section>\u0000 \u0000 <p>\u0000 <b>Retraction:</b> <span>P. Bhattacharjee</span>, <span>T. Ghosh</span>, <span>S. Sarkar</span>, <span>P. Pandya</span>, and <span>K. Bhadra</span>, “ <span>Binding Affinity and In Vitro Cytotoxicity of Harmaline Targeting Different Motifs of Nucleic Acids: An Ultimate Drug Designing Approach</span>,” <i>Journal of Molecular Recognition</i> <span>31</span>, no. <span>4</span> (<span>2018</span>): e2687. https://doi.org/10.1002/jmr.2687.\u0000 </p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <p>The above article, published online on 15 December 2017 in Wiley Online Library (wileyonlinelibrary.com), has been retracted by agreement between the journal Editor-in-Chief, Rebecca Wade; and John Wiley &amp; Sons Ltd. A third party reported on PubPeer [1] that images in Figures 9B contained evidence of manipulation; that Figure 9A included an image which had been duplicated from an earlier article by some of the same authors and presented at a different magnification [Sarkar et al. 2016 (https://doi.org/10.1016/j.cbi.2016.08.024)]; and that manipulated versions of an image in Figure 8A had been duplicated in later articles by some of the same authors [Bhattacharjee et al. 2018 (https://doi.org/10.7324/JABB.2018.60401) and Chattopadhyay et al. 2019 (https://doi.org/10.3762/bjoc.15.245)].</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <p>The authors responded to an inquiry by the publisher. However, they were unable to provide a sufficient explanation for the evidence of image manipulation and data reuse between this article and other articles by the same author group. Following receipt of the authors’ response, the publisher detected additional evidence of image manipulation in Figures 8B and 9A. The retraction has been agreed to because evidence of image duplication and manipulation fundamentally compromises the editors’ confidence in the reported conclusions. The authors confirmed that the complete archival of raw data could not be retrieved due to the age of the experiments and stated that they disagree with the wording of the retraction.</p>\u0000 </section>\u0000 \u0000 <section>\u0000 \u0000 <h3> References</h3>\u0000 \u0000 <p>\u0000 [1] <span>Sundasciurus fraterculus. Comments on “Binding affinity and in vitro cytotoxicity of harmaline targeting different motifs of nucleic acids: An ultimate drug designing approach,” PubPeer, August-September 2025</span>. https://pubpeer.com/publications/AE3A60EA7C6E78A714B472E1CB953C.\u0000 </p>\u0000 </section>\u0000 </div>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"39 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jmr.70032","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147592771","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Angiotensin 1–7 Modulates the Dynamics and Activation of the Proto-Oncogene Mas Receptor","authors":"Ekrem Yasar,&nbsp;Segun Dogru,&nbsp;Erol Eroglu,&nbsp;Nazmi Yaras","doi":"10.1002/jmr.70031","DOIUrl":"10.1002/jmr.70031","url":null,"abstract":"<div>\u0000 \u0000 <p>The proto-oncogene Mas receptor (MasR) is a class-A (orphan-type) G protein-coupled receptor (GPCR) that mediates the cardioprotective effects of Angiotensin 1–7 (Ang 1–7) within the renin–angiotensin system (RAS). Despite its therapeutic relevance, the molecular mechanisms underlying MasR activation remain elusive due to the lack of experimental structural data. In this study, we combined 1-μs all-atom molecular dynamics (MD) simulations of AlphaFold-modeled MasR with energetic network analyses to elucidate ligand-induced activation dynamics. Our results challenge the conventional electrostatic clamp model, revealing a distinct active anchor mechanism. We demonstrate that Ang 1–7 releases the inactive core lock (ARG245–TYR248) to engage a critical anchor cluster (SER109/PHE112). This interaction stabilizes a unique decoupled conformational state: while the NPxxY motif is fully activated and the intracellular vestibule expands via noncanonical communication hubs that substitute for the absent conserved microswitches, TM6 remains in a restricted, compact conformation (~10 Å). Thermodynamically, this partial activation is supported by favorable computed binding energetics and enhanced conformational plasticity. These findings provide a structural rationale for the partial agonist profile of Ang 1–7 and offer a transformative mechanistic framework for therapeutic targeting of the ACE2/Ang 1–7/MasR axis. We propose that rational drug design need not aim for maximal receptor opening; instead, strategies focusing on peptidomimetics or positive allosteric modulators (PAMs) that stabilize this specific compact active state could selectively potentiate protective RAS signaling.</p>\u0000 </div>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"39 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147463610","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"miR-146a/b-5p-IRAK1-NF-κB Axis Regulates Unexplained Recurrent Spontaneous Abortion","authors":"Fengping He,&nbsp;Shushu Fan,&nbsp;Lujing Chen,&nbsp;Jiwu Lou,&nbsp;Zhenming Lin,&nbsp;Yulan Liu,&nbsp;Tizhen Yan,&nbsp;Yongmei Zhang","doi":"10.1002/jmr.70030","DOIUrl":"10.1002/jmr.70030","url":null,"abstract":"<p>Unexplained recurrent spontaneous abortion (URSA) remains a prevalent obstetric issue, the underlying causes of which are still not fully understood. MicroRNAs (miRNAs) have the potential to influence URSA through their regulation of gene expression. This study aimed to screen key miRNAs and to verify their regulatory roles and potential molecular mechanisms in URSA. Differentially expressed miRNAs and mRNAs in URSA were identified using GEO datasets (GSE178619 and GSE113790). Weighted gene co-expression network analysis (WGCNA) was performed to identify hub miRNAs and mRNAs, followed by construction of a miRNA–mRNA interaction network. Functional enrichment was analyzed using Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses. An oxidized low-density lipoprotein (OX-LDL)-induced trophoblast cell model was established after concentration screening, and gain- and loss-of-function experiments involving miR-146a/b-5p and IRAK1 were conducted to evaluate cellular functions. The targeting relationship between miR-146a/b-5p and IRAK1 was examined using dual-luciferase reporter assays. In vivo, a URSA mouse model was constructed, and lentiviral overexpression of miR-146a/b-5p was applied to assess pregnancy outcomes and NF-κB pathway-related molecular changes. Results showed that GSE178619 identified 34 differentially expressed miRNAs, while GSE113790 revealed 1056 differentially expressed mRNAs. WGCNA highlighted the MEbrown module (112 hub miRNAs) and the MEdarkorange module (673 hub mRNAs) as closely associated with URSA. Eighteen core miRNAs, including miR-146a/b-5p, and 21 core genes, including IRAK1, were identified, with IRAK1 upregulated in URSA and linked to the NF-κB signaling pathway. In vitro, OX-LDL treatment impaired trophoblast cell proliferation and invasion, promoted apoptosis and oxidative stress, reduced miR-146a/b-5p expression, and activated NF-κB signaling through IRAK1. Overexpression of miR-146a/b-5p alleviated these alterations, whereas inhibition of miR-146a/b-5p produced opposite effects that were partially reversed by IRAK1 knockdown. In URSA mice, miR-146a/b-5p overexpression improved pregnancy outcomes, alleviated placental pathological changes, reduced IRAK1 expression, and attenuated NF-κB pathway activation. Together, miR-146a/b-5p regulates URSA progression by targeting IRAK1 and modulating the NF-κB signaling pathway, suggesting its potential as a therapeutic target for URSA.</p>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"39 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12978996/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147433679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular Insights Into Human Serum Albumin Interaction and Binding With Gemini and Pluronic F-127 Binary Surfactants—A Multitechnique Approach","authors":"Deepti Tikariha Jangde,&nbsp;Srishti Sinha,&nbsp;Anjali Sinha,&nbsp;Arvind Kumar Sahu,&nbsp;Birendra Kumar,&nbsp;Pierluigi Quagliotto,&nbsp;Javed Masood Khan","doi":"10.1002/jmr.70029","DOIUrl":"10.1002/jmr.70029","url":null,"abstract":"<div>\u0000 \u0000 <p>This study examined the systematic binding of human serum albumin (HSA) to the non-ionic surfactant Pluronic F-127, gemini surfactant 2-butanol-1, 4-bis (dimethyldodecylammonium bromide) (12–4(OH)-12) and their binary mixtures at 300 K. While fluorescence, FTIR and circular dichroism (CD) spectroscopy offered molecular-level insights into protein–surfactant micelle interactions, surface tension measurements were utilized to ascertain the micellization and interfacial behavior of binary surfactant mixture (F-127 + 12–4(OH)-12). The interest in examining current employed system arises from a diverse array of bioactivities associated with macromolecules. Pluronic surfactants have demonstrated their ability to transport various biologically active compounds. Strong attractive effects and advantageous micellization thermodynamics were indicated by the mixed gemini–pluronic system's CMC values, which were lower than those expected by ideal mixing. Non-optimal mixing at the air–solution interface was confirmed by interaction parameters (<i>β</i>). Mixed micellization of F-127 + 12–4(OH)-12 are found to be spontaneous as indicated by the negative free energies of micellization (<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>Δ</mi>\u0000 <msubsup>\u0000 <mi>G</mi>\u0000 <mi>mic</mi>\u0000 <mo>∘</mo>\u0000 </msubsup>\u0000 </mrow>\u0000 <annotation>$$ Delta {G}_{mathrm{mic}}^{circ } $$</annotation>\u0000 </semantics></math>) values. Fluorescence data were used to determine the binding type of F-127 + 12–4(OH)-12 with HSA. Partial unfolding of HSA is confirmed by CD analysis, which reveals significant α-helix loss at higher fractions but little structural change at low gemini levels. The secondary structure of HSA is disrupted, as evidenced by FTIR band shifts, especially in the amide I region. This confirms partial unfolding upon binding with the 12–4(OH)-12 + F-127 mixture. Gemini-rich mixtures increased HSA binding affinity and caused notable conformational changes, according to spectroscopic analyses, which may indicate that the protein's natural structure was disrupted.</p>\u0000 </div>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"39 2","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147271227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Systematic Identification and Recognition Analysis of Beta1-Adrenergic Receptor Targeting Material Basis in Tibetan Medicine Formula Bawei Chenxiang Powder","authors":"Lixiang Chen,&nbsp;Yunzhi He,&nbsp;Junni Fan,&nbsp;Liangxi Li,&nbsp;Shasha Zhang,&nbsp;Mengze Wu,&nbsp;Yuxin Xie,&nbsp;Xinyi Yuan,&nbsp;Qian Li,&nbsp;Xu Ji","doi":"10.1002/jmr.70022","DOIUrl":"10.1002/jmr.70022","url":null,"abstract":"<div>\u0000 \u0000 <p>Bawei Chenxiang Powder (BWCP) is a Tibetan medicine formulation used to treat cardiovascular diseases, has demonstrated clinical efficacy though its material basis remains unclear. In clinical trial, β₁-adrenergic receptor (β₁-AR) has been recognized as a key therapeutic target in cardiovascular disease treatment. So, in this work, we engineered a fusion protein by linking the kinase domain of epidermal growth factor receptor (EGFR) to the C-terminus of β₁-AR, which was subsequently immobilized onto the ibrutinib-modified silica gels. Following column preparation by packing the β₁-AR immobilized silica into a stainless-steel column, the specificity and stability of β₁-AR column were evaluated through the retention behavior analysis of atenolol, esmolol, and metoprolol for characterization. Then, using the β₁-AR column combined with MS/MS, eight BWCP constituents targeting β₁-AR were screened and identified: 6-hydroxy-2-(2-phenylethyl) chromone, taxifolin, myristicin, costunolide, dehydrocostus lactone, gallic acid, 3,4-dihydroxybenzoic acid (DHBA), and catechin. The association constants of above screened compounds with immobilized β₁-AR were (6.75 ± 0.05) × 10⁴, (13.2 ± 0.60) × 10⁴, (3.82 ± 0.18) × 10⁴, (145.13 ± 1.50) × 10⁴, (199.77 ± 0.30) × 10⁴, (13.8 ± 0.04) × 10⁴, (9.30 ± 0.14) × 10⁴, (31.4 ± 0.76) × 10⁴ M⁻¹, respectively. Molecular docking results indicated that the compound-β₁-AR complexes stabilization primarily involves hydrogen bonding, van der Waals interactions, Pi-alkyl, and Pi-Pi stacking. A survey of DrugBank showed that catechin have well defined effects against cardiovascular diseases. DHBA and taxifolin are potential drug leads under experimental. These confirmed the reliability of the screened compounds by the immobilized β₁-AR. To our knowledge, this work establishes the first systematic identification of BWCP's bioactive components targeting β₁-AR, providing a pharmacological foundation for developing novel cardiovascular therapeutics derived from this traditional formulation.</p>\u0000 </div>","PeriodicalId":16531,"journal":{"name":"Journal of Molecular Recognition","volume":"39 1","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146030062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}