Journal of molecular graphics & modelling最新文献

{"title":"DFT insights into assembling [8]MCPP with [14]pyridine nanobelts for amino acid sensing","authors":"Ahmad Khaleel AlOmari","doi":"10.1016/j.jmgm.2025.109056","DOIUrl":"10.1016/j.jmgm.2025.109056","url":null,"abstract":"<div><div>The progress in designing nanoscale electronic sensors for detecting amino acids (AAs) has attracted considerable interest due to their ability to enable label-free and real-time detection. In this study, the [14]pyridine@[8]MCPP system formed by assembling [8]cycloparaphenylene ([8]MCPP) with [14]pyridine methylene-bridged nanobelts was investigated using density functional theory (DFT) calculations as a potential sensor for five amino acids: glycine (Gly), alanine (Ala), threonine (Thr), leucine (Leu), and aspartic acid (Asp). The sensing capabilities of the assembled structure were evaluated through various analyses, including frontier molecular orbital (FMO), density of states (DOS), quantum theory of atoms in molecules (QTAIM), non-covalent interactions (NCI), and electron density difference (EDD). The energy gap of the [14]pyridine@[8]MCPP assembly was influenced by the presence of amino acids, with the most significant change (−8.75 %) observed in the [14]pyridine@[8]MCPP/Asp complex. Furthermore, QTAIM and NCI analyses indicated that the interactions between AAs and the [14]pyridine@[8]MCPP assembly are primarily governed by van der Waals (vdW) forces. The short recovery times (3.47 × 10⁻¹⁰ to 1.27 × 10⁻⁶ s) and favorable sensor responses (0.09–0.17) of the [14]pyridine@[8]MCPP/AA complexes at 298 K suggest that this assembly could serve as an effective material for detecting amino acids. These findings underscore the potential of assembled nanostructures as valuable candidates for amino acid sensing applications.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109056"},"PeriodicalIF":2.7,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864716","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":"Interpretable machine learning and graph attention network based model for predicting PAMPA permeability","authors":"Upashya Parasar ,&nbsp;Orchid Baruah ,&nbsp;Debasish Saikia ,&nbsp;Pankaj Bharali ,&nbsp;Hridoy Jyoti Mahanta","doi":"10.1016/j.jmgm.2025.109050","DOIUrl":"10.1016/j.jmgm.2025.109050","url":null,"abstract":"<div><div>Parallel artificial membrane permeability assay (PAMPA) is widely used in the early phases of drug discovery as it is quite robust and offers high throughput. It serves as a platform for assessing the permeability and absorption of pharmaceutical compounds across lipid membranes. This study uses machine learning (Random forest or RF, Explainable boosting machine or EBM and Adaboost) and deep learning (Graph attention network or GAT) to build models to predict PAMPA permeability. A curated dataset of 5447 compounds with PAMPA permeability scores (in a scale 10⁻⁶ cm/s) was used to train and validate these models. During validation it was observed that, RF and EBM models could predict with an accuracy of 81 % and 80 % respectively, whereas with Adaboost and GAT, the accuracies were limited 76 % and 74 % respectively. Further, an external dataset was used to screen the predictive capability of these models and results showed that RF, EBM and Adaboost had quite similar accuracies with 91 %, 90 % and 89 % respectively. Interestingly, with this external dataset, the GAT-based model also reached a significant accuracy of 86 %. The overall results show that all the models in this study could well predict PAMPA permeability over the benchmark and covering diverse chemical space. All the datasets and codes for developing these models have been deposited on the GitHub platform (<span><span>https://github.com/hridoy69/pampa_premeability</span><svg><path></path></svg></span>).</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109050"},"PeriodicalIF":2.7,"publicationDate":"2025-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143833245","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":"Identification of novel inhibitors targeting EGFR L858R/T790M/C797S against NSCLC by molecular docking, MD simulation, and DFT approaches","authors":"Chaochun Wei ,&nbsp;Cuicui Ji ,&nbsp;Keli Zong ,&nbsp;Xiaokun Zhang ,&nbsp;Qidi Zhong ,&nbsp;Hong Yan ,&nbsp;Juan Wang","doi":"10.1016/j.jmgm.2025.109052","DOIUrl":"10.1016/j.jmgm.2025.109052","url":null,"abstract":"<div><div>The resistance of growth factor receptor tyrosine kinase inhibitors (EGFR-TKIs) in non-small cell lung cancer (NSCLC), especially against the EGFR L858R/T790M/C797S mutations, remains an ongoing challenge. In this study, we screened a total of 2.05 million compounds from the ChEMBL database through virtual screening, identifying five promising candidates with high binding affinities and favourable ADMET properties. These candidates were further evaluated through molecular dynamics (MD) simulations, revealing more restricted conformational changes and enhanced stability compared to <strong>Osimertinib</strong>. Protein-ligand interaction analyses highlighted a broader range of stabilizing interactions in the binding domain. Additionally, the binding free energies of the compounds showed that compounds <strong>1</strong>–<strong>5</strong> ranged from −34.95 to −45.54 kcal/mol, which were lower compared to <strong>Osimertinib</strong> (−34.49 kcal/mol), suggesting a stronger binding affinity. Subsequently, density functional theory (DFT) calculations provided further insights into the electronic properties of the compounds, which were essential for understanding the compounds' reactivity and potential interactions with the target protein. In conclusion, the five identified compounds exhibit promising drug-like properties and may serve as lead candidates for the development of new treatments targeting EGFR L858R/T790M/C797S resistance mutations in NSCLC.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109052"},"PeriodicalIF":2.7,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829634","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":"Mechanistic insights on the antioxidant activity of selected neurotransmitters","authors":"J. Sharanya ,&nbsp;M.P. Kritik Shai ,&nbsp;Deepa Janardanan","doi":"10.1016/j.jmgm.2025.109054","DOIUrl":"10.1016/j.jmgm.2025.109054","url":null,"abstract":"<div><div>Antioxidant activity of neurotransmitters such as dopamine, serotonin, and octopamine are studied employing density functional theory at the M062X/6-311+G∗∗ level. The hydroperoxyl radical scavenging activity of these molecules is evaluated based on thermodynamic and kinetic calculations in the gas phase as well as in solvents that mimic physiological environments. The HAT mechanism is predicted to be favored in the gas phase, whereas the SPLET mechanism is preferred in water as well as in the lipid medium. Antioxidant activity of these molecules is attributed to the presence of phenolic OH groups. Dopamine is found to be the most active antioxidant in gas as well as polar medium, whereas Serotonin exhibited higher reactivity in the lipid medium. It is identified that the nature of the environment influences the antioxidant activity of these molecules. H-bonding interaction involving the vicinal OH group of the phenoxide radical is identified to be crucial towards stabilizing the radical generated from the D2 site of dopamine, making it the most reactive site of radical attack as per the HAT mechanism. Kinetic calculations of the HAT mechanism suggest that the D2 site of dopamine has the highest rate constant both in the gas phase (1.32 × 10⁶ L mol⁻¹ s⁻¹) as well as in aqueous medium (9.11 × 10³ L mol⁻¹ s⁻¹), whereas the S1 site of serotonin is predicted to be the most feasible site of attack in the lipid medium (2.15 × 10⁵ L mol⁻¹ s⁻¹). Octopamine is found to be the least reactant molecule among the three.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109054"},"PeriodicalIF":2.7,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860573","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":"Designing novel potent oxindole derivatives as VEGFR2 inhibitors for cancer therapy: Computational insights from molecular docking, drug-likeness, DFT, and structural dynamics studies","authors":"Sowmiya Perinbaraj ,&nbsp;Manikandan Jayaraman ,&nbsp;Jeyakanthan Jeyaraman ,&nbsp;Konda Reddy Girija","doi":"10.1016/j.jmgm.2025.109049","DOIUrl":"10.1016/j.jmgm.2025.109049","url":null,"abstract":"<div><div>Oxindole is a γ-lactam featuring a heterocyclic core, combining pyrrole and benzene rings with a carbonyl group at the second position. This scaffold is present in numerous bioactive compounds, both natural and synthetic, and has emerged as a privileged pharmacophore in medicinal chemistry due to its broad biological activity. Substitution at the 3-position of the 2-oxindole structure has been shown to enhance potency and selectivity, especially in anticancer drug development. Breast cancer, a prevalent and challenging disease affecting millions of women worldwide, underscores an urgent need for more effective treatments. Current therapies often exhibit limited efficacy, significant side effects, and resistance issues, highlighting the demand for novel drugs with improved safety profiles. This study focuses on vascular endothelial growth factor receptor-2 (VEGFR-2), an essential regulator of tumor angiogenesis, as a potential target for breast cancer therapy. Through molecular docking-based virtual screening of 360 designed oxindole derivatives, three compounds (BIATAM, CIHTAM, and IATAM) were identified as potential candidates, each demonstrating high docking scores (&gt;7 kcal/mol) and favorable interactions, including hydrogen bonding, hydrophobic contacts, and stacking. Among these, BIATAM emerged as the lead compound due to its superior docking performance, favorable pharmacokinetic profiles, and compliance with Lipinski's Rule of Five. Density functional theory (DFT) calculations confirmed its chemical stability, while molecular dynamics simulations (MDS) revealed high structural stability. Principal component-based free energy landscape (FEL) analysis highlighted limited conformational flexibility, and MM/PBSA-based binding energy calculations reinforced its strong affinity within the VEGFR-2 binding pocket. These comprehensive computational findings suggest that BIATAM holds promising potential as a novel therapeutic option for treating breast cancer.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109049"},"PeriodicalIF":2.7,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829612","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":"Structure based prediction of selective MraY inhibitors","authors":"Sonali Chavan,&nbsp;Thomas Olsson,&nbsp;Gunnar Nyman","doi":"10.1016/j.jmgm.2025.109053","DOIUrl":"10.1016/j.jmgm.2025.109053","url":null,"abstract":"<div><div>Antibiotic resistance is becoming a growing concern of public health and hence there is an increasing demand for developing better antibiotic strategies. One such strategy includes targeting the bacterial cell wall, thereby killing the bacteria. A bacterial transmembrane enzyme MraY (Phospho-N-acetylmuramoyl-pentapeptide translocase), is considered to be a promising target for developing new antibiotics since it is involved in cell wall synthesis. Tunicamycin is an antibiotic known to inhibit the function of MraY. However, it shows cross-reactivity with the structurally homologous human enzyme hGPT (GlcNAc-1-P-transferase), which therefore calls for antibiotics with MraY selectivity. In the present computational work, we identified selective MraY inhibitors, where virtual screening of 45,411 compounds was carried out, followed by molecular dynamics simulations to check the stability of key inhibitory interactions across MraY and hGPT. From five shortlisted tentative inhibitors, comparative structural interaction analysis for both MraY and hGPT suggested three compounds as potential selective MraY inhibitors.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109053"},"PeriodicalIF":2.7,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829611","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":"Drug delivery mechanism of isoniazid drug on Tetragonal aluminum nitride by DFT study","authors":"Heba Nawfal Al Araji ,&nbsp;Ehab Yassen Theab ,&nbsp;Shirin Shomurotova ,&nbsp;Prakash Kanjariya ,&nbsp;Asha Rajiv ,&nbsp;Aman Shankhyan ,&nbsp;Helen Merina Albert ,&nbsp;Harish Kumar ,&nbsp;Maher Ali Rusho ,&nbsp;Ahmed M. Naglah","doi":"10.1016/j.jmgm.2025.109048","DOIUrl":"10.1016/j.jmgm.2025.109048","url":null,"abstract":"<div><div>The current work employed DFT simulations to investigate both the reactivity and sensitivity of tetragonal aluminum nitride (T-AlN) as a nanocarrier towards isoniazid (INZ). The solvation effect, workfunction, quantum molecular descriptors (e.g., global softness), charge transports, and adhesion behaviour were analyzed to study the interactions between T-AlN and INZ. The adhesion of INZ onto T-AlN was robust. The adhesion energy in the aqueous phase was −21.89 kcal/mol and it was −40.56 in the gaseous phase. Based on the charge transport analyses, there was substantial charge transport throughout the adhesion. Also, there was a reduction of 59.32 % in the bandgap values for T-AlN following INZ attachment. Furthermore, the workfunction values and NBO analyses suggested that T-AlN can function as a promising nanocarrier for INZ. Additionally, the electronic attributes of T-AlN exhibited strong sensitivity towards the INH molecules. So, it is possible to use T-AlN for biosensing purposes and for tracing drugs through spectrophotometric methods in the human body.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109048"},"PeriodicalIF":2.7,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824348","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":"Delivery of cisplatin confined into pure and doped C240 fullerene: A molecular dynamics simulation study","authors":"Mohammad Javad Soleymani ,&nbsp;Mohsen Abbaspour ,&nbsp;Hamed Akbarzadeh ,&nbsp;Sirous Salemi","doi":"10.1016/j.jmgm.2025.109047","DOIUrl":"10.1016/j.jmgm.2025.109047","url":null,"abstract":"<div><div>In this research, we have investigated the delivery of cisplatin, as the anti-cancer drug molecule encapsulated into C240 fullerene with maximum equal number of water and carbon dioxide molecules (20H₂O+20CO₂) by continuously increasing the temperature from 310 to 450 K. We have determined the temperature at which the fullerene broke and the drug molecule released into the outer environment. To examine the effect of B, N, and Si doping of C₂₄₀ fullerene on the bond break and release temperatures, we have also simulated the 20H2O+20CO2 mixture into 3 % doped (C₂₃₃B₇, C₂₃₃N₇, and C₂₃₃Si₇) and 20 % doped (C₁₉₂B₄₈, C₁₉₂N₄₈, and C₁₉₂Si₄₈) fullerenes at the same temperature range. Our results showed that there is not any bond break and consequently the drug release for the pure fullerene containing 20H₂O+20CO₂ mixture at any temperature. It is also observed that the N-doped fullerene shows less resistance to the breakdown, especially the C₁₉₂N₄₈ fullerene. Therefore, this N-doped C₁₉₂N₄₈ fullerene is more proper compound to use in the nano drug delivery investigations using fullerene. It is also shown that the doping fullerene is a proper way to easily destruct its structure to use in the drug delivery applications. It is also shown that the self-diffusion of the cisplatin molecule is higher in the C₁₉₂N₄₈ fullerene than the other systems. This result is in agreement with the other results and approves the C₁₉₂N₄₈ fullerene for the drug delivery purpose.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109047"},"PeriodicalIF":2.7,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143829610","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":"A density functional theory study on the adsorption of the β-lapachone anti-cancer drug onto the MB11N12 (M = au, Rh and Ru) nanoclusters as a drug delivery","authors":"Mouhssin Boulbazine ,&nbsp;Imane Djellala ,&nbsp;Abdel-Ghani Boudjahem","doi":"10.1016/j.jmgm.2025.109044","DOIUrl":"10.1016/j.jmgm.2025.109044","url":null,"abstract":"<div><div>The structural and electronic properties of the pristine and metal(M)-doped B₁₂N₁₂ (M = Ru, Rh and Au) nanoclusters were systematically analyzed using DFT calculations. The results indicate that the B₁₂N₁₂ behaves like a semiconductor with a substantial HOMO-LUMO energy gap of 6.75 eV. The introduction of the metal dopants (Ru, Rh and Au) in the pristine leads to a significant reduction of its gap energy with a variation in E_g ranging from 48.7 % to 80 %. This substantial decrease in the value of E_g underlines the crucial role that the metal can play in the electronic structure and the catalytic performance of the resulting material. The performance of the B₁₂N₁₂ cluster has been greatly improved with doping, and the doped clusters can be used in advanced technological applications. In order to explore the surface reactivity and sensing performance of the B₁₂N₁₂ nanocluster and their counterparts doped with transition metals such as Ru, Rh and Au towards the molecule cancer drugs, we systematically studied the adsorption behavior of the β-lapachone drug onto their surface. The molecule drug exhibited strong binding to B₁₂N₁₂ with adsorption energies of – 31.42 to – 40.0 kcal mol⁻¹ for the two most stable configurations. For the metal-doped B₁₂N₁₂ nanoclusters, the highest adsorption energy (– 68.0 kcal mol⁻¹) was obtained for the cluster doped by the Ru atom. The charge transfer analysis confirmed that β-lapachone gives electrons to nanoclusters, improving their chemical stability. In addition, the evaluation of the solvation energies indicates an improvement in drug delivery performance in biological environment. This study demonstrates the promise of the metal-doped B₁₂N₁₂ nanoclusters as effective carriers for the β-lapachone drug, highlighting their stability, reactivity and suitability for drug delivery applications.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109044"},"PeriodicalIF":2.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825672","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":"Identification and investigation of hits targeting the N-methyl-D-aspartate receptor via drug repurposing: A plausible approach for anti-Alzheimer drug discovery","authors":"Nisha Bansal ,&nbsp;Mohammad Khalid Parvez ,&nbsp;M. Arockia Babu ,&nbsp;Mohammed S. Al-Dosari ,&nbsp;Thakur Gurjeet Singh ,&nbsp;Nemat Ali ,&nbsp;Yogita Tyagi ,&nbsp;Ankita Dadwal ,&nbsp;Umesh Yadav ,&nbsp;Ashish Ranjan Dwivedi","doi":"10.1016/j.jmgm.2025.109036","DOIUrl":"10.1016/j.jmgm.2025.109036","url":null,"abstract":"<div><div>The effective treatment of neurological diseases, particularly Alzheimer's disease (AD), is a significant source of frustration for drug discovery scientists. The lengthy process of drug discovery further makes this task exceedingly challenging. To enable a rapid stride in drug discovery, we focused on the drug repurposing strategy to identify new N-methyl-D-aspartate receptor (NMDAR) inhibitors from the pool of 1827 approved USFDA drugs. The high throughput virtual screening (HTVS) followed by molecular docking and molecular mechanics studies enabled us to identify two drugs, Ertugliflozin (Dock Score: −9.43 kcal/mol, MMGBSA: −104.50 kcal/mol) and Selpercatinib (Dock Score: 8.11 kcal/mol, MMGBSA: 83.62 kcal/mol), with a high affinity towards the NMDAR. The molecular dynamics analysis on these identified drugs led us to choose Ertugliflozin for its better stability as a lead for further studies. The corroboration of in silico findings led us to deduce that Ertugliflozin can inhibit NMDAR with an IC₅₀ of 613.19 nM. These results were confirmed by the anti-NMDAR ELISA-based analysis, which was further deduced via western blotting. The work is further supported by strong literature evidence that concludes the impact of antidiabetic molecules on AD progression, along with the evidence that Ertugliflozin possesses efficacy against AD with unequivocal evidence on the biological target and the mechanism. Further work, however, is required to establish this association in the in vivo or suitable model that could mimic the AD microenvironment as a part of future research.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109036"},"PeriodicalIF":2.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143792766","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}