Journal of molecular graphics & modelling最新文献

{"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}

{"title":"Tuning charge transport in polydopamine tetramers via oxidation state and orientation in supramolecular junctions with gold contacts: An ab initio DFT study","authors":"Adrian Olejnik ,&nbsp;Robert Bogdanowicz ,&nbsp;Jacek Ryl","doi":"10.1016/j.jmgm.2025.109045","DOIUrl":"10.1016/j.jmgm.2025.109045","url":null,"abstract":"<div><div>This work presents a comprehensive computational investigation of gold-polydopamine supramolecular junctions and their electronic properties using density functional theory (DFT) and non-equilibrium Green's functions (NEGF) methodology. Non-covalent interactions between gold and PDA models are described in the slab configuration, and the molecular junction. By modulating the oxidation state, molecular structure, and surface arrangements of the PDA model, we demonstrate the tunability of the electronic structure, which is promising for application in nanodevices. Calculations reveal either metallic or n-type semiconducting behaviour depending on the oxidation state, contrasting the standard n-type characteristics of the PDA. While catechol-PDA shows an n-type semiconductor behaviour both on single Au electrodes and in the supramolecular junction configuration, quinone-PDA exhibits metallic characteristics. Moreover, magnitudes of transmission vary significantly with the structure of the PDA model. Overall, this work advances the understanding of tuning PDA electronics through interfacing with gold contacts.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109045"},"PeriodicalIF":2.7,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143792765","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":"Vibrational assignments, normal coordinates analysis, force constants, and DFT/MP2 computations of 5-Chloro-2,4,6-trifluoropyrimidine","authors":"Belal Surour ,&nbsp;Ahmed E. Hassan ,&nbsp;Honsi Anwar ,&nbsp;Tarek A. Mohamed","doi":"10.1016/j.jmgm.2025.109046","DOIUrl":"10.1016/j.jmgm.2025.109046","url":null,"abstract":"<div><div>The vibrational assignments of 5-Chloro-2,4,6-trifluoropyrimidine have been early investigated, however, the proposed fundamentals were not spanned to their appropriate species owing to neglecting the overall symmetry. Nevertheless, the lack of force constants (FCs) determination encourages us to reinvestigate the molecule. Aided by DFT (B3LYP, B3P86, B3PW91, ωBX97) and MP2 = full quantum chemical computations, we have provided a reliable vibrational analysis of all normal modes based on the C_2v point group. Different methods of the currently used normal coordinate analysis were also validated. Our results are compared with available infrared and Raman spectral data, including estimated infrared intensities, Raman scattering activities, genuine FCs in internal coordinates, and potential energy distributions (PEDs). Using NCA in a well-defined internal coordinate that enables us to estimate FCs based on G.F. Wilson led to better fundamental interpretations than those obtained from atomic displacements in Cartesian coordinates, VEDA, and MOLVIB programs. The current investigation potentially offers corrected vibrational mode assignments, filling gaps in prior literature and aiding in accurately characterizing fluorinated pyrimidine derivatives.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109046"},"PeriodicalIF":2.7,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143792768","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":"Deciphering structural and electronic basis of silicon carbide quantum dots for photovoltaic performance: A DFT and molecular correlational analysis","authors":"Sadaf Noreen ,&nbsp;Sajjad H. Sumrra ,&nbsp;Hussein A.K. Kyhoiesh ,&nbsp;Abrar U. Hassan ,&nbsp;Ashraf Y. Elnaggar ,&nbsp;Islam H. El Azab ,&nbsp;Mohamed H.H. Mahmoud","doi":"10.1016/j.jmgm.2025.109040","DOIUrl":"10.1016/j.jmgm.2025.109040","url":null,"abstract":"<div><div>This study elucidates the structural and electronic basis of silicon carbide quantum dots (SiQs) for enhanced photovoltaic (PV) performance. We designed and optimized donor-π-acceptor Si₈C₈H₈-based SiQs using Density Functional Theory (DFT). Also, their relevant structures are collected from literature as a dataset to design their molecular descriptors by using RDKit, while their bandgaps were calculated by using PSI4 quantum chemical package. Their correlational analysis reveals that zero-order molecular connectivity (Chi0v) is the most influential parameter to strongly correlate with their maximum absorption (<em>λ</em>_max). Notably, their <em>λ</em>_max also exhibits strong correlations with Light Harvesting Efficiency (LHE) and Short-Circuit Current Density (J_sc) to indicate that longer <em>λ</em>_max can enhance their PV performance. Moderate correlations exist between Max_Abs and Open-Circuit Voltage (V_oc) and LogP and V_oc. The current findings provide insights into how structure-property relationships can guide to design high-performance SiQ based PV materials.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109040"},"PeriodicalIF":2.7,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143792767","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":"In-silico site-directed mutagenesis and MD simulation analysis to enhance the potential of symbiont fungal chitinase of Beauveria bassiana for bioinsecticide development","authors":"Shruti Gupta ,&nbsp;Hemant Kumar ,&nbsp;Anand Kumar Pandey","doi":"10.1016/j.jmgm.2025.109042","DOIUrl":"10.1016/j.jmgm.2025.109042","url":null,"abstract":"<div><div>The use of microbial insecticides is a promising approach to circumvent the toxic effects of chemical insecticides due to their eco-friendly nature and significant effectiveness. <em>Beauveria bassiana</em> strain ARSEF 2860 is a commercially used bioinsecticide that lives in a symbiont association with a variety of plants or crops. The insecticidal mechanism of this fungal strain is initiated by chitinases that degrade the chitin layer of the insects. Among these chitinases, a significant number of chitinases lack a distinct chitin-binding domain and thus have compromised catalytic efficiency. Engineering of these chitinases to enhance the chitin-binding can be a potential approach to develope high potential bioinsecticides. Present study deals with analysis of 96 mutants of the J5JGB8 chitinase of <em>B. bassiana</em> strain ARSEF 2860 to improve chitin-binding in the substrate binding cavity. In-silico site-directed mutagenesis revealed 30 mutations as stable, having an effective change in Gibb's free energy. Molecular docking of J5JGB8 chitinase and all stable mutants with chitin subunit proved significantly high negative binding energy of Ala127Ser mutant (−8.24 kcal/mol) compared to the wild-type enzyme (−6.75 kcal/mol). Molecular dynamic simulation analysis of Ala127Ser chitinase-chitin and wild-type chitinase-chitin complexes revealed higher number of hydrogen bonding in Ala127Ser chitinase-chitin complex, displaying high stability of chitin-binding in the substrate binding cavity of the mutant. End state free binding energy analysis showed effective change in electrostatic energy of the interactions stabilizing the binding of chitin at the substrate binding site of the Ala127Ser mutant J5JGB8 chitinase with respect to wild-type confirming improved binding of chitin with the mutant chitinase. Hence, this study provides a beneficial Ala127Ser mutant form of J5JGB8 chitinase that can itself be developed in to an effective bioinsecticide or may be used to enhance the potential of <em>B. bassiana</em> strain ARSEF 2860 bioinsecticide using enzyme engineering approach to encourage agricultural sustainability.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109042"},"PeriodicalIF":2.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143788528","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":"Optimizing nonlinear optical and photovoltaic performance in butterfly-shaped carbazole vs. borole derivatives: An implicit and explicit solvents-driven approach","authors":"Saliha Fatima ,&nbsp;Shabbir Muhammad ,&nbsp;Muhammad Adnan ,&nbsp;Santosh Kumar ,&nbsp;Aijaz Rasool Chaudhry ,&nbsp;A. Alexandar","doi":"10.1016/j.jmgm.2025.109043","DOIUrl":"10.1016/j.jmgm.2025.109043","url":null,"abstract":"<div><div>Nonlinear optical (NLO) materials play a crucial role in various hi-tech optoelectronic applications, driving the quest for novel molecular frameworks with superior properties. In this context, this study systematically explores derivatives of phenanthrene-carbazole and phenyleno-borole, aiming to finely tune their NLO properties by incorporating multiple push-pull groups at their molecular periphery. The integration of these push-pull groups with the central core significantly enhances intramolecular charge transfer (ICT) within the molecular structures, leading to improved optical and NLO properties. Our findings highlight compound <strong>3-PB</strong> as a standout among the designated compounds, exhibiting exceptional linear optical properties with the maximum linear isotropic (α_iso) value of 95.77 × 10⁻²⁴ esu and a maximum anisotropic (α_aniso) of 106.6 × 10⁻²⁴ esu. Notably, it also shows an impressive average static third-order NLO polarizability &lt;γ&gt; amplitude of 574.1 × 10⁻³⁶ esu. A comparative study reveals that the &lt;γ&gt; amplitude of <strong>3-PB</strong> is ∼78 times greater than <em>p</em>-NA (7.29 × 10⁻³⁶ esu) at the M06/6-311G∗∗ level of theory. TD-DFT computations further attribute the remarkable NLO response of <strong>3-PB</strong> to its lower transition energy, setting it apart from the other designated molecular systems. Additionally, TD-DFT calculations explored structure-NLO property relations through FMOs, DOS, and MEP maps. A detailed comparison of NLO polarizabilities and electronic properties highlights the significance of carbazole and borole-based systems in achieving strong NLO responses. Notably, compound <strong>3-PB</strong> exhibits enhanced NLO properties due to the presence of polyaromatic rings and a boron atom serving as an acceptor, along with dimethylamine (donor group) substitutions at the periphery of the molecule. Beyond exceptional NLO performance, our entitled systems also demonstrate favorable photovoltaic potential. Specifically, compound <strong>3-PB</strong> exhibits the highest LHE value of 0.999. Additionally, open circuit voltage values range from 1.55 to 3.02 eV, while lower ΔG_reg values suggest that these compounds are promising candidates for sensitizing DSSC performance.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"138 ","pages":"Article 109043"},"PeriodicalIF":2.7,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143788529","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}