Journal of Biomolecular Structure & Dynamics最新文献

{"title":"A novel stacking-based predictor for accurate prediction of antimicrobial peptides.","authors":"Sameera Kanwal, Roha Arif, Saeed Ahmed, Muhammad Kabir","doi":"10.1080/07391102.2024.2329298","DOIUrl":"10.1080/07391102.2024.2329298","url":null,"abstract":"<p><p>Antimicrobial peptides (AMPs) are gaining acceptance and support as a chief antibiotic substitute since they boost human immunity. They retain a wide range of actions and have a low risk of developing resistance, which are critical properties to the pharmaceutical industry for drug discovery. Antibiotic sensitivity, however, is an issue that affects people all around the world and has the potential to one day lead to an epidemic. As cutting-edge therapeutic agents, AMPs are also expected to cure microbial infections. In order to produce tolerable drugs, it is crucial to understand the significance of the basic architecture of AMPs. Traditional laboratory methods are expensive and time-consuming for AMPs testing and detection. Currently, bioinformatics techniques are being successfully applied to the detection of AMPs. In this study, we have developed a novel <b>ST</b>acking-based ensemble learning framework for <b>A</b>nti<b>M</b>icrobial <b>P</b>eptide (STAMP) prediction. First, we constructed 84 different baseline models by using 12 different feature encoding schemes and 7 popular machine learning algorithms. Second, these baseline models were trained and employed to create a new probabilistic feature vector. Finally, based on the feature selection strategy, we determined the optimal probabilistic feature vector, which was further utilized for the construction of our stacked model. Resultantly, the STAMP predictor achieved excellent performance during cross-validation with an accuracy and Matthew's correlation coefficient of 0.930 and 0.860, respectively. The corresponding metrics during the independent test were 0.710 and 0.464, respectively. Overall, STAMP achieved a more accurate and stable performance than the baseline models and significantly outperformed the existing predictors, demonstrating the effectiveness of our proposed hybrid framework. Furthermore, STAMP is expected to assist community-wide efforts in identifying AMPs and will contribute to the development of novel therapeutic methods and drug-design for immunity.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"6202-6213"},"PeriodicalIF":2.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140158229","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhanced sensing of bacteria biomarkers by ZnO and graphene oxide decorated PEDOT film.","authors":"Victor Malachy Udowo, Tomsmith O Unimuke, Hitler Louis, Inime Ime Udoh, Henry O Edet, Peter C Okafor","doi":"10.1080/07391102.2024.2328740","DOIUrl":"10.1080/07391102.2024.2328740","url":null,"abstract":"<p><p>Developing a biofilm biomarker detector and inhibitor will immensely benefit efforts geared at curbing infectious diseases and microbiologically induced corrosion of medical implants, marine vessels and buried steel pipelines. N-Acyl homoserine lactones (AHLs) are important biomarkers gram-negative bacteria use for communication. In this work, we investigated the interactions between three AHL molecules and graphene oxide (GO) and ZnO nanomaterials embedded in conjugated poly(3,4-ethylenedioxythiophene) (PEDOT) film. The results show that PEDOT/GO/ZnO detected AHLs to a considerable extent with adsorption enthalpies of -4.02, -4.87 and -4.97 KJ/mol, respectively, for N-(2-oxotetrahydrofuran-3-yl)heptanamide (AHL1), 2-hydroxy-N-(2-oxotetrahydrofuran-3-yl)nonanamide (AHL2) and (<i>E</i>)-3-(3-hydroxyphenyl)-N-(2-oxotetrahydrofuran-3-yl)acrylamide (AHL3) molecules. The ZnO nanoparticles facilitated charge redistribution and transfer, thereby enhancing the conductivity and overall sensitivity of the substrate toward the AHLs. The adsorption distance and sites of interactions further tuned the charge migration and signal generation by the substrate, thus affirming the suitability of the modeled thin film as a sensor material. Excellent stability and conductivity were maintained before and after the adsorption of each AHL molecule. Moreover, the desorption time for each AHL molecule was calculated, and the result affirmed that the modeled film materials are promising for developing highly sensitive biosensors.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"6188-6201"},"PeriodicalIF":2.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140158257","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Correction.","authors":"","doi":"10.1080/07391102.2024.2369383","DOIUrl":"10.1080/07391102.2024.2369383","url":null,"abstract":"","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"iii"},"PeriodicalIF":2.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141440533","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insights into the inhibitory potential of novel hydrazinyl thiazole-linked indenoquinoxaline against alpha-amylase: a comprehensive QSAR, pharmacokinetic, and molecular modeling study.","authors":"Oussama Abchir, Imane Yamari, Amneh Mohammad Shtaiwi, Hassan Nour, Mhammed El Kouali, Mohammed Talbi, Abdelkbir Errougui, Samir Chtita","doi":"10.1080/07391102.2024.2310778","DOIUrl":"10.1080/07391102.2024.2310778","url":null,"abstract":"<p><p>The rising prevalence of diabetes necessitates the development of novel drugs, especially given the side effects associated with current medications like Acarbose and Voglibose. A series of 36 Hydrazinyl thiazole-linked indenoquinoxaline derivatives with notable activity against alpha-amylase were studied. To create a molecular model predicting alpha-amylase activity, a QSAR study was performed on these compounds. Molecular descriptors were calculated using Chem3D and Gaussian software and then correlated with their IC₅₀ biological activities to form a dataset. This model data was refined using PCA and modeled with MLR. The model's performance was statistically verified (<i>R</i>² =0.800; <math><mrow><msubsup><mrow><mi>R</mi></mrow><mrow><mtext>adj</mtext></mrow><mrow><mn>2</mn></mrow></msubsup></mrow></math> = 0.767; <math><mrow><msubsup><mrow><mi>R</mi></mrow><mrow><mtext>cv</mtext></mrow><mrow><mn>2</mn></mrow></msubsup></mrow></math> = 0.651) and its applicability domain was defined. It was predicted to possess high predictive power (<math><mrow><msubsup><mrow><mi>R</mi></mrow><mrow><mtext>test</mtext></mrow><mrow><mn>2</mn></mrow></msubsup></mrow><mi> </mi></math> = 0.872). Based on this, new compounds were proposed, and their activities were predicted using the developed model. Additionally, their binding ability to the biological target was studied through molecular docking and dynamics. Their pharmacokinetics were also evaluated using ADMET predictions. Two designed compounds named AE and AB emerged as particularly promising, displaying properties that suggest substantial therapeutic potential and they can form stable complexes into the binding pocket of alpha-amylase enzyme.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"5701-5718"},"PeriodicalIF":2.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139671901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In silico molecular characterization of TGF-β gene family in <i>Bufo bufo</i>: genome-wide analysis.","authors":"Mehwish Sultana, Muhammad Tayyab, Sunil, Shakeela Parveen, Muhammad Hussain, Saba Saeed, Zainab Riaz, Saman Shabbir","doi":"10.1080/07391102.2024.2313168","DOIUrl":"10.1080/07391102.2024.2313168","url":null,"abstract":"<p><p><i>Bufo bufo</i> is a living example of evolutionary processes due to its numerous physiological and ecological adaptations. This is the first study to genetically characterize the TGF-β gene family in <i>B. bufo</i> at the genome-wide level, and a total of 28 TGF-β gene family homologs are identified. Physicochemical characteristics of TGF-β homologs exhibit a basic nature except for BMP1, BMP4, BMP10, BMP15, AMH, INHA, NODAL Modulator and TGFB1. Phylogenetic analysis divided the TGF-β gene family homologs into 2 major clades along with other vertebrate species. In domain and motif composition analysis, the gene structure for all TGF-β homologs exhibited homogeneity except BMP1. We have identified the TGF-β propeptide domain together with the TGF-β in all family homologs of TGF-β superfamily. Gene structure comparisons indicated that the TGF-β gene family have arisen by gene duplications. We also identified 10 duplicated gene pairs, all of which were detected to be segmental duplications. The Ka/Ks test ratio findings for every pair of genes revealed that none of the ratios surpassed 1 except for one gene pair (INHA/BMP1), indicating that these proteins are under positive selection. Circos analysis showed that TGF-β gene family homologs are arranged in 11 dispersed clusters and all were segmentally arrayed in the genome. This study provides a molecular basis for TGF-β ligand protein functional analysis and may serve as a reference for in-depth phylogenomics and may promote the development of novel strategies.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"5834-5848"},"PeriodicalIF":2.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139722727","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Behenic Acid as a multi-target inhibiting antibacterial phytochemical against <i>Vibrio parahaemolyticus</i> and <i>Aeromonas hydrophila</i> for effective management of aquaculture infections: an in-silico, in-vitro & in-vivo experimentation.","authors":"Lokesh Ravi, Ajith Kumar K, Shree Kumari G R, Jesna Mathew, Harshitha S, Mukti Panda, Shivani S, Ayona Paul, Chandana Ts, Aswani Anil, Megha J K, Taanusiya Mukherjee, Sneha Bhattacharjee, Manu Raveendran Nair, Subhanjan V, Mohanasrinivasan V, Pratishtha Jain","doi":"10.1080/07391102.2024.2317988","DOIUrl":"10.1080/07391102.2024.2317988","url":null,"abstract":"<p><p>Multi-Target Inhibitors are the upcoming frontrunners of the antibiotic world as they provide significant advantage over drug resistance development. Antibacterial drug discovery research, requires more robust and innovative approaches such as multi-target inhibiting drugs, which over comes the innate hurdles in the field of antibiotics. In this current study, a curated set of 5,112 phytochemical molecules were virtually screened for its multi-target inhibition potential against 7 antibacterial protein drug-targets. Behenic Acid was identified to be the most significant phytochemical molecule with potential to inhibit Catalase Peroxidase (KatG), Adenylosuccinate Synthetase (ADSS) and Pyridoxine 5'-Phosphate Synthase (PdxJ), based on SeeSAR and AutoDock Vina results. Further, the inhibition potential of Behenic Acid was validated using 500 ns Molecular Dynamics (MD) Simulation based on Desmond analysis. Behenic Acid was further investigated in-vitro using agar-well-diffusion and Minimal Inhibitory Concentration (MIC) assay, where it demonstrated 20 ± 1mm zone-of-inhibition and 50 µg/ml MIC value against both <i>Vibrio parahaemolyticus</i> and <i>Aeromonas hydrophila</i>. Zebrafish based investigations was carried to confirm the in-vivo antibacterial efficacy of Behenic Acid. It was observed that, there is a progressive dose-dependent recovery from the bacterial infection, with highest recovery and survival observed in fishes fed with 100 µg/day of Behenic Acid. Results of the in-vitro and in-vivo assays strongly support the in-silico prediction of the antibacterial activity of Behenic Acid. Based on the results presented in this study, it is concluded that, Behenic Acid is a strong multi-target antibacterial phytochemical, that exerts antagonism against aquaculture bacterial pathogens such as <i>V. parahaemolytics</i> and <i>A. hydrophila.</i></p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"6078-6093"},"PeriodicalIF":2.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139729747","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational screening of phytocompounds from <i>C. amboinicus</i> identifies potential inhibitors of influenza A (H3N2) virus by targeting hemagglutinin.","authors":"Kadabagere Narayanaswamy Hemavathi, Sushil Kumar Middha, Rajesh Raju, Rajendra Pilankatta, Thottethodi Subrahmanya Keshava Prasad, Chandran S Abhinand","doi":"10.1080/07391102.2024.2424940","DOIUrl":"10.1080/07391102.2024.2424940","url":null,"abstract":"<p><p>The H3N2 subtype of the influenza A virus continues to be a notable public health issue due to its association with seasonal epidemics and severe human morbidity. The constrained effectiveness of current antiviral medications, combined with the inevitable emergence of drug-resistant variants, mandates the exploration of innovative therapeutic approaches. This study focuses on the identification of phytocompounds from <i>Coleus amboinicus</i> with the potential to target hemagglutinin, viral protein involved in viral entry by binding to sialyl glycoconjugates receptors on the surface of host cells. Molecular docking studies were carried out to assess the efficacy of <i>C. amboinicus</i> phytocompounds with hemagglutinin receptor-binding site. The study revealed that among the 84 signature phytocompounds, isosalvianolic acid and salvianolic acid C showed the highest docking scores and favourable intermolecular interactions. Pharmacokinetic analysis and Pan-assay interference compounds (PAINS) filtering confirmed that isosalvianolic acid meets the criteria outlined in Lipinski's rule of five, exhibits favourable ADMET profiles and passes PAINS filters. Furthermore, the molecular dynamics simulations followed by radius of gyration (Rg), solvent accessible surface area (SASA), and MM-PBSA calculations for binding free energy, verified the stability of the docked complexes. Together, the study identifies isosalvianolic acid as a promising inhibitor of the H3N2 virus by binding to hemagglutinin, indicating its potential as a strategy for therapeutic intervention.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"6303-6315"},"PeriodicalIF":2.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142621270","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Probing the interaction behavior of Nano-Resveratrol with α-lactalbumin in the presence of β-lactoglobulin and β-casein: spectroscopy and molecular simulation studies.","authors":"Zahra Ghadamgahi, Alireza Motavalizadehkakhky, Jamshid Mehrzad, Zeinab Amiri-Tehranizadeh, Jamshidkhan Chamani","doi":"10.1080/07391102.2024.2316774","DOIUrl":"10.1080/07391102.2024.2316774","url":null,"abstract":"<p><p>The main purpose of this research was to evaluate the role of α-lactalbumin (α-LA), β-lactoglobulin (β-LG), and β-Caseins (β-CN) in the binding interaction between Nano Resveratrol (Nano Res), as binary and ternary systems. This investigation was fulfilled through the application of multi-spectroscopic, transmission electron microscopy (TEM), field emission scanning electron microscope (FE-SEM), conductometry, isothermal titration calorimetry (ITC), and molecular dynamics (MD) simulation techniques. Fluorescence spectroscopy observations illustrated the effectiveness of Nano Res throughout the quenching of α-LA, (α-LA-β-LG), and (α-LA-β-CN) complexes, confirming the occurrence of interaction through the combination of static and dynamic mechanisms. An enhancement in the temperature of all three complexes caused a decrease in their K_sv and K_b values, which indicates the static and dynamic behavior of their interactions. The obtained thermodynamic parameters proved the dominance of electrostatic interaction as the binding force of both binary and ternary systems. The observed properties of Tyr or Trp residues in proteins through the data of synchronous spectroscopy at Δλ = 15 and 60 nm, respectively, demonstrated the closer positioning of (α-LA-β-CN) complex to the proximity of Trp residues when compared to the two other cases. According to the resonance light scattering (RLS) measurements, the detection of a much greater RLS intensity in (α-LA-β-CN) Nano Res complex suggested the production of a larger complex. Furthermore, the conductometry outcomes displayed an increase in molar conductivity and therefore approved the occurrence of interaction between Nano Res and proteins in both binary and ternary systems. The spherical shape of Nano Res was confirmed through the results of FE-SEM and TEM analyses. The conformational changes of proteins throughout the binding of Nano Res was evaluated by circular dichroism (CD) technique, while molecular docking and MD simulations affirmed the binding of Nano Res to α-LA, (α-LA-β-LG), and (α-LA-β-CN) complexes as binary and ternary systems. These <i>In Silico</i> study data confirm the results of <i>in vitro</i> assessments. The occurrence of changes in the secondary structure of β-galactosidase was implied through the increased enzyme catalytic activity induced by the interaction of different lactose concentrations.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"6832-6852"},"PeriodicalIF":2.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139722733","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In-silico analysis of potential anticancer drug for NEK7 and PPP1CA proteins overexpressed in pancreatic ductal adenocarcinoma.","authors":"Safa Adrees, Anam Imtiaz, Aiman Yaseen, Muhammad Irfan Fareed, Waqar Anwar, Asma Ashraf, Rana Muhammad Kamran Shabbir, Shaista Andlib, Mureed Hussain, Asma Tariq, Rana Muhammad Mateen, Muhammad Arif Nadeem Saqib, Rukhsana Parveen","doi":"10.1080/07391102.2024.2318484","DOIUrl":"10.1080/07391102.2024.2318484","url":null,"abstract":"<p><p>NIMA-related kinase 7 (NEK7) and phosphoprotein phosphatase-1 catalytic subunit alpha (PPP1CA) are the most common proteins overexpressed in pancreatic ductal adenocarcinoma, which is the most common type of pancreatic cancer. The goal of the current study was to identify a possible NEK7 and PPP1CA therapeutic inhibitor. For this investigation, 5000 compounds were retrieved from the IMPPAT library of phytochemicals, which were docked with our respective target proteins. Also, a reference compound, gemcitabine, which is a Food and Drug Administration (FDA) approved drug, was docked with the target proteins. The binding energy of the reference compound for both the targeted proteins was -6.5 kcal/mol. The common ligand with the lowest binding energy for both targets is boeravinone B (PubChem ID: 14018348) with -9.2 kcal/mol of NEK7 and -7.6 kcal/mol for PPP1CA. The compound was further investigated through density function theory (DFT) and molecular dynamic simulation analysis. The root mean square deviation (RMSD), root mean square fluctuation (RMSF), radius of gyration (Rg), and hydrogen bonding analysis indicated the stability of the boeravinone B with the target proteins (NEK7 and PPP1CA).</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"6581-6597"},"PeriodicalIF":2.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140101655","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the role of TLK2 mutation in tropical calcific pancreatitis: an <i>in silico</i> and molecular dynamics simulation study.","authors":"Ashish Shrivastava, Sri Krishna Jayadev Magani, Kiran Bharat Lokhande, Madhusudan Chintakhindi, Ashutosh Singh","doi":"10.1080/07391102.2024.2329797","DOIUrl":"10.1080/07391102.2024.2329797","url":null,"abstract":"<p><p>Tropical calcific pancreatitis (TCP) is a juvenile form of non-alcoholic chronic pancreatitis seen exclusively in tropical countries. The disease poses a high risk of complications, including pancreatic diabetes and cancer, leading to significant mortality due to poor diagnosis and ineffective treatments. This study employed whole exome sequencing (WES) of 5 TCP patient samples to identify genetic variants associated with TCP. Advanced computational techniques were used to gain atomic-level insights into disease progression, including microsecond-scale long MD simulations and essential dynamics. <i>In silico</i> virtual screening was performed to identify potential therapeutic compounds targeting the mutant protein using the Asinex and DrugBank compound library. WES analysis predicted several single nucleotide variants (SNVs) associated with TCP, including a novel missense variant (c.T1802A or p.V601E) in the TLK2 gene. Computational analysis revealed that the p.V601E mutation significantly affected the structure of the TLK2 kinase domain and its conformational dynamics, altering the interaction profile between ATP and the binding pocket. These changes could impact TLK2's kinase activity and functions, potentially correlating with TCP progression. Promising lead compounds that selectively bind to the TLK2 mutant protein were identified, offering potential for therapeutic interventions in TCP. These findings hold great potential for future research.</p>","PeriodicalId":15272,"journal":{"name":"Journal of Biomolecular Structure & Dynamics","volume":" ","pages":"6996-7015"},"PeriodicalIF":2.4,"publicationDate":"2025-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140158258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}