Journal of molecular graphics & modelling最新文献

{"title":"Solvent-dependent electronic, photophysical and nonlinear optical properties of azulene-based push-pull chromophores: A DFT approach","authors":"Dhanya P.K. ,&nbsp;Arjun J. ,&nbsp;Navjot Kaur ,&nbsp;Renjith Raveendran Pillai","doi":"10.1016/j.jmgm.2025.109180","DOIUrl":"10.1016/j.jmgm.2025.109180","url":null,"abstract":"<div><div>This work presents a computational analysis of a series of azulene-based push-pull chromophores (A1–A10) with customized nonlinear optical (NLO) characteristics, targeting advanced applications in photonics and optoelectronics. By employing density functional theory (DFT) and time dependent-DFT (TD-DFT), we systematically assessed the influence of solvent polarity on first, second, and third order polarizabilities, natural transition orbitals, and UV–Visible absorption spectra. The key results indicate that strategic acceptor substitutions and extended conjugation length lead to enhanced multi-order nonlinear optical responses, with the derivative A8 showing remarkable octupolar contribution. The reduction in the energy gap between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) has promoted effective intramolecular charge transfer, especially in derivatives A6, A7, A9, and A10, which displayed all-order NLO characteristics. In contrast, A2 and A4 were characterized by predominant second-order responses, while A8 exhibited both first and third order responses. By correlating solvent environments with nonlinear optical performance, this computational study demonstrates dynamic tunability of these materials, which paves the way for their applications in optical limiters, photomultipliers and photorefractive devices. The findings of this study highlight the promise of azulene derivatives as flexible building blocks for the next generation of photonic and optoelectronic technologies.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109180"},"PeriodicalIF":3.0,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145251550","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":"Reactivity, bioactivity, and antileishmanial activity of dihydrosyrindine and syringine: Modelling, cytotoxicity, molecular docking, molecular dynamics, and MM-GBSA analyses","authors":"Oussama Khaoua","doi":"10.1016/j.jmgm.2025.109183","DOIUrl":"10.1016/j.jmgm.2025.109183","url":null,"abstract":"<div><div>Dihydrosyrindine (<strong>a</strong>) and Syringine (<strong>b</strong>) are phenylpropanoid derivatives with structural variations that may influence their biological activity, particularly against <em>Leishmania major</em>. This study investigates the impact of chirality on their bioactivity by assessing molecular, electronic, pharmacokinetic, and cytotoxic properties through computational methods to evaluate their potential as therapeutic agents.</div><div>Electronic analyses (HOMO–LUMO, MESP, NCI-RDG) revealed that dihydrosyrindine possesses greater electronic delocalization and a lower HOMO-LUMO gap than syringine, suggesting higher reactivity. Molecular docking against <em>L. major</em> methionyl-tRNA synthetase (PDB: 3KFL) showed stronger binding for dihydrosyrindine (−138.905 MolDock score) compared to syringine (−135.958), though both were weaker than the co-crystallized ligand ME8 (−196.543). Molecular dynamics confirmed the stability of the complexes, with dihydrosyrindine showing lower RMSD values (about 1.6 Å), indicating stronger binding retention of syringine. Syringine demonstrated strong and stable binding energies throughout the simulation (−66.81 to −76.04 kcal/mol), outperforming ME8 at later frames, whose binding energy decreased from −106.95 to −65.48 kcal/mol. In contrast, dihydrosyrindine showed weaker and unstable binding, with values fluctuating and dropping as low as −6.62 kcal/mol, indicating lower affinity and complex stability compared to both Syringine and ME8. Pharmacokinetic predictions revealed moderate intestinal absorption (about 40 %) and low CNS penetration. Both compounds lacked CYP or hERG liabilities; syringine showed better predicted clearance, while dihydrosyrindine exhibited higher environmental toxicity. Biological outcome predictions showed moderate cytotoxicity for both compounds against HL-60 (<em>leukemia</em>) and NCI-H838 (<em>lung cancer</em>) cell lines. However, both also exhibited non-selective effects on <em>normal lung fibroblasts</em> (WI-38 VA13), suggesting limited therapeutic windows.</div><div>Dihydrosyrindine demonstrates stronger reactivity and enzyme binding, indicating greater antiprotozoal potential, whereas syringine shows improved metabolic stability and consistent target engagement. The increased chirality in dihydrosyrindine enhances molecular recognition, leading to improved hydrogen bonding and hydrophobic interactions compared to syringine. However, ME8 remains the strongest binder due to its optimized interaction profile, supporting their potential as lead structures for anti-<em>Leishmania</em> drug development.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109183"},"PeriodicalIF":3.0,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145267856","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-guided discovery of marine natural products as glucokinase activators for type 2 diabetes mellitus: A computational perspective","authors":"Heyram Krishnakumar ,&nbsp;Manikandan Jayaraman ,&nbsp;Dhamodharan Prabhu ,&nbsp;Jeyaraman Jeyakanthan","doi":"10.1016/j.jmgm.2025.109181","DOIUrl":"10.1016/j.jmgm.2025.109181","url":null,"abstract":"<div><div>Diabetes is a prevalent metabolic disorder and the ninth leading cause of mortality worldwide. Despite the availability of effective hypoglycemic agents, there remains an urgent need for more potent therapeutics with minimal adverse effects. Targeting key metabolic regulators, such as enzymes, transporters, and receptors, offers promising avenues for drug discovery. Glucokinase (GCK), a pivotal enzyme in glucose metabolism, catalyzes the conversion of glucose into glucose-6-phosphate and functions as a glucose sensor, making it a highly attractive therapeutic target for Type 2 Diabetes Mellitus (T2DM). This study investigates the potential of marine-derived bioactive compounds as GCK activators. Structure-based virtual screening (SBVS) of approximately 32,000 marine natural products (MNPs) against human GCK (PDB ID: <span><span>1V4S</span><svg><path></path></svg></span>) identified four promising candidates: CMNPD6570, CMNPD5231, SWMDBB001, and SWMDBB004. These MNPs exhibited favorable binding affinity scores (ranging from −8.80 to −12.62 kcal/mol) and formed key interactions with critical residues, including Tyr61, Arg63, Thr65, Tyr214, and Tyr215. Additionally, MM-GBSA binding free energy calculations (−89.54 to −115.66 kcal/mol) and MM-PBSA analysis (−93.05 to −306.18 kJ/mol) further supported their strong binding affinity. Pharmacokinetic and toxicity predictions indicated favorable drug-like properties for all identified MNPs. All-atom molecular dynamics (MD) simulations for 300 ns demonstrated enhanced structural stability of these compounds compared to the native ligand. Notably, CMNPD6570 and SWMDBB004 exhibited stable GCK binding, with low RMSD values and minimal fluctuations in key residues. Furthermore, free energy landscape (FEL) analysis using principal component (PC) projections confirmed the stability of these interactions. Overall, these findings underscore the potential of marine-derived bioactive compounds as novel GCK activators, laying a strong foundation for future experimental validation and the development of therapeutics for T2DM.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109181"},"PeriodicalIF":3.0,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145244580","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":"GGA and GGA+U investigation of half-metallic ferromagnetism in cubic EuVO3 perovskite","authors":"A. Ben Zoubair ,&nbsp;A. Samih ,&nbsp;R. El Fdil ,&nbsp;A. Nfissi ,&nbsp;M. Es-Semyhy ,&nbsp;E. Salmani ,&nbsp;Z. Fadil ,&nbsp;Seong-Cheol Kim ,&nbsp;Chaitany Jayprakash Raorane ,&nbsp;Fohad Mabood Husain","doi":"10.1016/j.jmgm.2025.109182","DOIUrl":"10.1016/j.jmgm.2025.109182","url":null,"abstract":"<div><div>This study presents a comprehensive investigation of the cubic perovskite EuVO₃, driven by growing interest in multifunctional oxide materials that can simultaneously meet the demands of spintronics, optoelectronics, and energy conversion technologies. Rare-earth vanadates like EuVO₃ offer a compelling platform due to their strongly correlated electron behavior, tunable magnetic and electronic phases, and structural versatility. Density Functional Theory (DFT) calculations were performed using both the GGA-PBE and GGA + U exchange-correlation functionals. Electronic structure results show that EuVO₃ exhibits metallic behavior within the GGA-PBE framework, while the GGA + U approach reveals a half-metallic ferromagnetic character, which is an essential property for potential spintronic applications. Mechanical stability is confirmed under both computational schemes through a detailed evaluation of the elastic constants and related mechanical properties. Optical analysis indicates promising performance in both the infrared (IR) and ultraviolet (UV) regions for photonic applications. Thermodynamic analysis further suggests strong thermal stability at elevated temperatures. Furthermore, the calculated figure of merit (ZT) of 0.16 at 1000 K within the GGA-PBE approximation suggests that cubic EuVO₃ may have potential as a suitable candidate for thermoelectric applications.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109182"},"PeriodicalIF":3.0,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145220516","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":"QSPR modeling to predict the Partition Coefficient (logP) of psychoanaleptic drugs using ARKA descriptors","authors":"Meriem Ouaissa ,&nbsp;Maamar Laidi ,&nbsp;Othmane Benkortbi ,&nbsp;Mohamed Hentabli ,&nbsp;Hayet Abdellatif","doi":"10.1016/j.jmgm.2025.109179","DOIUrl":"10.1016/j.jmgm.2025.109179","url":null,"abstract":"<div><div>A Quantitative Structure Property Relationship (QSPR) model was developed for predicting the partition coefficient (logP) values of 121 psychoanaleptic drugs using four machine learning algorithms: Random Forest (RF), XGBoost Regressor (XGBR), Support Vector Regression (SVR), and a Dragonfly Algorithm combined with the Support Vector Regressor (DA-SVR). Ten pertinent molecular descriptors were selected using the genetic algorithm (GA) within the AlvaModel software and used as input features to build the model. Subsequently, these descriptors were transformed into ARKA descriptors to achieve dimensionality reduction, particularly beneficial for small datasets, and to test the data's modelability. Both AlvaDesc descriptors and ARKA descriptors were used as input features. The combination of ARKA descriptors with the DA SVR algorithm produced the best-performing model, achieving R² = 0.971 and RMSE = 0.311, thereby demonstrating robust predictive capability. Benchmarking against the RDKit Crippen logP predictor further confirmed the superiority of the proposed approach, with test set results of R² = 0.82 and RMSE = 0.58 compared to R² = 0.72 and RMSE = 0.72 for RDKit. This result highlights the effectiveness of ARKA descriptors in improving model performance and interpretability for predicting logP values.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109179"},"PeriodicalIF":3.0,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155533","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":"Machine learning and generative AI in the rational design of DNA gyrase-targeted antibacterials","authors":"Krishnamurthy Ganga Gayathri","doi":"10.1016/j.jmgm.2025.109178","DOIUrl":"10.1016/j.jmgm.2025.109178","url":null,"abstract":"<div><div>DNA gyrase, a critical bacterial enzyme, was targeted using an AI-driven approach to accelerate antibacterial drug discovery. Machine learning (ML) models, including Gradient Boosting Regressor (GBR) and XGBoost, were optimized on pIC₅₀ data, with GBR achieving superior generalization (train R² = 0.84, test R² = 0.76). A Graph Convolutional Network Variational Autoencoder (GCN-VAE) generated diverse molecular scaffolds, validated by Tanimoto similarity. Out of 100 AI-generated drug-like molecules, 11 were identified as structurally unique, with one (denoted as DR7) exhibiting a predicted pIC₅₀ &gt; 7, indicating potent inhibitory activity. Docking studies of DR7 with DNA gyrase identified a lead molecule with a binding energy of −7.44 kcal/mol and inhibition constant (<em>K</em>_i) of 3.52 μM. Key protein-ligand interactions, involving TYR86 and ASP87, were highlighted alongside electronic characterization of HOMO and LUMO distributions, elucidating binding potential. This integrative framework of ML, generative AI, and molecular docking offers a transformative path for developing DNA gyrase inhibitors and advancing antibacterial therapeutics.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109178"},"PeriodicalIF":3.0,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155536","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":"Computational modeling of novel perovskite oxides InXO3 (Be, Ca): Phase stable and sustainable materials for optoelectronic devices","authors":"Maaz Azeem ,&nbsp;Muhammad Khuram Shahzad ,&nbsp;Bekzod Matyakubov ,&nbsp;Ghulam Abbas Ashraf ,&nbsp;Vineet Tirth ,&nbsp;Ali Algahtani ,&nbsp;N. Sfina ,&nbsp;Naoufel Ben Hamadi","doi":"10.1016/j.jmgm.2025.109177","DOIUrl":"10.1016/j.jmgm.2025.109177","url":null,"abstract":"<div><div>Optoelectronics devices need improved performance, and there are challenges in achieving high efficiency. The perovskite compounds have become the center of attraction for their properties and characteristics. The studies on the double perovskite have gained attention due to its adjustable bandgap, better properties, and best optoelectronics applications. This study investigates the novel perovskite InXO₃ (X = Be, Ca) for structural, electronic, mechanical, phonon, and optical properties by using DFT simulations. We calculated the characteristics of perovskite using the CASTEP simulations technique and LDA-CAPZ approximation. Achieved the cubic structure, negative formation energy (InBeO₃ is −1.68 eV/atom &amp; InCaO₃ is −1.92 eV/atom), and tolerance factors (InBeO₃ is 0.84 &amp; InCaO₃ is 0.88) of both perovskite compounds predicting the stability of the materials. The electronic property disclosed that the compounds have a metallic nature. For the electronic properties, the band gap of the InBeO3 compound is 4.05 eV. After elemental substitution, the band gap of the InCaO₃ compound is reduced to 2.67 eV, which falls within the visible range and is most suitable for optoelectronics devices. The mechanical properties calculated on the positive values of coordinates C₄₄, C_11, and C₁₂ show the stability of both structures of the compounds. The excellent optical properties are calculated by full polarization for absorption, conductivity, loss function, refractive index, dielectric function &amp; loss function from the energy range that varies for both InBeO₃ and InCaO₃. The proposed results of novel perovskite InXO₃ (X = Be, Ca) oxides are a potential candidate for optoelectronics applications such as photodetectors and LEDs devices.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109177"},"PeriodicalIF":3.0,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145119051","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":"The potential of gold clusters as an innovative carrier for the nitrosoureas anticancer drug: Detailed view of NBO and QTAIM analyses","authors":"Fatemeh Shams ,&nbsp;Sharieh Hosseini ,&nbsp;Kambiz Larijani ,&nbsp;Marjan Jebeli Javan ,&nbsp;Sepideh Ketabi","doi":"10.1016/j.jmgm.2025.109174","DOIUrl":"10.1016/j.jmgm.2025.109174","url":null,"abstract":"<div><div>This study employed density functional theory (DFT) calculations to explore the interactions between nitrosourea (Nu) and small gold clusters, specifically Au4 and Au6. The nature of these interactions was further clarified using the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. The results reveal that the Nu drug interacts strongly with the gold clusters. Among the conformers studied, the most stable Au4 complex exhibits a binding energy of −23.31 kcal/mol. In comparison, the most stable Au6 conformer, Nu/Au6 (1), shows binding energies of −9.54 kcal/mol in the gas phase and −9.57 kcal/mol in aqueous solution. Importantly, the electronic structure of the Aun clusters undergoes significant changes upon interaction with the Nu molecule. The decrease in the energy gap of the stable complexes serves as a chemical indicator of Nu adsorption. Furthermore, the dipole moments of the complexes increase by 3 %–36 % in aqueous environments compared to the gas phase. Analysis of the Au–O bond in the Nu complexes indicates that the bond is strongest in the Nu–Au4 (2) complex relative to the others studied. Consequently, Nu/Aun complexes show great potential as carriers for delivering the Nu molecule, owing to their strong adsorption energies and good solubility in polar solvents. These findings could contribute to future advancements in nanomedicine.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109174"},"PeriodicalIF":3.0,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106254","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":"Computer-based discovery of SIRT7 inhibitors from Nigella sativa for cancer treatment","authors":"Ashik Sharfaraz ,&nbsp;Aysha Ferdoushi ,&nbsp;Md Arju Hossain ,&nbsp;Abida Sultana Nupur ,&nbsp;Umme Salma ,&nbsp;Md. Fazlul Karim","doi":"10.1016/j.jmgm.2025.109176","DOIUrl":"10.1016/j.jmgm.2025.109176","url":null,"abstract":"<div><h3>Background</h3><div>SIRT7, a nicotinamide adenine dinucleotide (NAD+)-dependent deacetylase, is implicated in tumorigenesis, making it a promising therapeutic target for cancer treatment.</div></div><div><h3>Aim</h3><div>This study aims to identify potent and selective bioactive candidate inhibitors of SIRT7 by virtually screening small-molecule compounds derived from <em>Nigella sativa</em> (<em>N. sativa</em>) and evaluating their drug-likeness and physical stability using computational methods.</div></div><div><h3>Methods</h3><div>The structure of SIRT7 was retrieved from the RCSB Protein Data Bank (PDB), and <em>N. sativa</em>-derived small molecules were obtained from the PubChem database. Molecular docking was performed using PyRx 0.8 and PyMOL version 2.3.3. Pharmacokinetic parameters and antitumor effects were assessed using SwissADME, pkCSM, and PASS analysis. Furthermore, binding stability was checked through Molecular Dynamics (MD) Simulationusing Schrödinger's Desmond v3.6 program for 100 ns.</div></div><div><h3>Results</h3><div>From 159 <em>N. sativa</em>-derived compounds, Chrysin, Pinocembrin, Nigellidine, Nigellicine, and Epicatechin showed high binding affinities (−9.3 to −8.7 kcal/mol) and favorable oral bioavailability with low toxicity. Chrysin (CID: 5281607) exhibited the strongest binding score (−9.3 kcal/mol), stable hydrogen bonding, and robust pharmacokinetic properties. PASS analysis highlighted predicted anticancer activities including TP53 activation, apoptosis induction, and antimutagenic effects, particularly for Chrysin, Pinocembrin, and Epicatechin. MD simulation confirmed stable SIRT7–Chrysin interactions, supported by favorable MM/GBSA free energy (−77.11 kcal/mol).</div></div><div><h3>Conclusion</h3><div>This study highlights <em>N. sativa</em> phytochemicals as potential SIRT7 inhibitors, with Chrysin as the lead candidate and Pinocembrin and Nigellidine as additional promising compounds. The findings offer a computational framework for future validation and development of selective SIRT7-targeted anticancer therapeutics.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109176"},"PeriodicalIF":3.0,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145080806","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":"Expired Dantrolene drug as sustainable corrosion inhibitor of mild steel in acidic medium","authors":"Sanaa Abdulhusain Ghraibit ,&nbsp;Taghried Ali Salman ,&nbsp;Shayma Muhsen Ahmad","doi":"10.1016/j.jmgm.2025.109171","DOIUrl":"10.1016/j.jmgm.2025.109171","url":null,"abstract":"<div><div>Corrosion of mild steel in acidic environments is a major industrial and environmental concern. In this work, expired Dantrolene was investigated as a sustainable corrosion inhibitor for mild steel in 1 M H₂SO₄. Potentiodynamic polarization measurements showed high inhibition efficiency, reaching 92 % at 500 ppm and 318 K, with efficiency increasing with inhibitor concentration but decreasing at elevated temperatures. Adsorption followed the Langmuir isotherm and occurred spontaneously through a mixed physisorption–chemisorption mechanism. Density Functional Theory (DFT, B3LYP/6-31G) supported these findings, revealing that nitrogen and oxygen atoms, along with the aromatic conjugation in Dantrolene, facilitate strong donor–acceptor interactions with the steel surface. Complementary surface characterization confirmed the protective role of the inhibitor: FTIR identified active functional groups (C=O, –NO₂, –NH) responsible for adsorption; SEM and AFM images revealed the formation of a protective film that reduced surface damage; and EDX spectra confirmed the presence of O and S atoms on the steel surface, indicating chemical interaction with the alloy. Together, these results demonstrate that expired Dantrolene is an effective, low-cost, and eco-friendly inhibitor, offering a dual benefit of corrosion protection and pharmaceutical waste management.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"142 ","pages":"Article 109171"},"PeriodicalIF":3.0,"publicationDate":"2025-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106256","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}