Chemical Physics Impact最新文献

{"title":"In Silico Design of Isoindolinone-Hydrazide Hybrid Compounds as Antiplasmodium Through Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Calculation","authors":"Herlina Rasyid ,&nbsp;Muhammad Idham Darussalam Mardjan ,&nbsp;Maulidan Firdaus ,&nbsp;Nur Asmi ,&nbsp;Bahrun Bahrun","doi":"10.1016/j.chphi.2025.100990","DOIUrl":"10.1016/j.chphi.2025.100990","url":null,"abstract":"<div><div>Malaria remains a major global health issue due to the emergence of drug-resistant <em>Plasmodium falciparum</em>. The discovery of new compounds targeting essential enzymes such as <em>P. falciparum</em> lactate dehydrogenase (PfLDH) and <em>P. falciparum</em> dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) is a potential strategy for the development of antimalarials. In this study, 30 Isoindolinone-Hydrazide hybrid compounds were designed and evaluated using <em>in silico</em> molecular docking, molecular dynamics simulations, and MM-PBSA analysis. The molecular docking showed that all compounds exhibited stronger interactions than the native ligands of each protein. In PfLDH, the top three compounds (<strong>1e, 1l</strong>, and <strong>1t</strong>) showed binding energies ranging from -8.3 to -8.6 kcal/mol, more favorable than the native ligand (-5.7 kcal/mol). In PfDHFR-TS, compounds <strong>1k</strong> and <strong>1l</strong> have the best affinity with binding energies of -11.1 and -10.8 kcal/mol, better than the native ligand (-8.1 kcal/mol). Molecular dynamics simulations indicate that the <strong>1l</strong>-PfLDH and <strong>1k</strong>-PfDHFR-TS complex provides the best stability of protein interactions and structure, characterized by low Rg values, minimal RMSD fluctuations, and stable RMSF patterns in key residues. Physicochemical analysis confirms that all compounds comply with Lipinski's rules, supporting their candidacy as drug-like molecules.</div></div><div><h3>Conclusions</h3><div>This computational investigation identifies Isoindolinone-Hydrazide hybrids, particularly compounds <strong>1l</strong> (for PfLDH) and <strong>1k</strong> (for PfDHFR-TS), as promising <em>in silico</em> antimalarial inhibitor candidates. These findings provide a theoretical basis for future experimental validation to confirm their predicted antiplasmodial potential.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100990"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145788325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical investigation on interaction of octopamine neurotransmitter with BN nanocage","authors":"Tarun Yadav ,&nbsp;Ehsan Shakerzadeh ,&nbsp;Vetrivelan Vaithiyanathan ,&nbsp;Vaibhav Jaiswal ,&nbsp;Dileep Kumar Gupta ,&nbsp;Anchit Modi ,&nbsp;Pradeep Kumar","doi":"10.1016/j.chphi.2025.100989","DOIUrl":"10.1016/j.chphi.2025.100989","url":null,"abstract":"<div><div>The present investigation addresses the adsorptive response of octopamine neurotransmitter onto the surface of B₁₂N₁₂ nanocage with density functional theory (DFT) at B3LYP/6–311G(d,p) level of theory. Accordingly, the adsorption behaviour and electronic properties such as HOMO and LUMO energies, chemical potential, Fermi energy, and work function have been explored. The calculations consequences three possible configuration of octopamine@B₁₂N₁₂ nanohybrid offering configuration-(a) as the most favourable configuration with the adsorption energy value of -33.52 kcal/mol. The natural bond orbital (NBO) assessment revealed a charge transfer of 0.382<span><math><mrow><mo>|</mo><mi>e</mi><mo>|</mo></mrow></math></span> from octopamine to B₁₂N₁₂ nanocage, indicating the charge transfer direction from drug to cage. Also, the energy gap of considered nanocage shows reduction by 14% upon interaction with octopamine neurotransmitter. The influence of aqueous medium on the adsorption energy and electronic properties have been also considered.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100989"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Starch/PVA electrospun nanoscaffolds loaded with ultrasonic-assisted green-synthesis of CuO nanoparticles from marine macroalgae (Gracilaria corticata) extract: Cytotoxicity and antioxidant analysis","authors":"Aksitha Sakthiraj ,&nbsp;Sivaramakrishnan R ,&nbsp;Suresh Subramaniyam ,&nbsp;Gopalakrishnan Velliyur Kanniappan ,&nbsp;Vijayalakshmi Pandurangan ,&nbsp;Selvaraj Jayaraman ,&nbsp;Vinoth Kumar Dhayalan ,&nbsp;Monica Mironescu ,&nbsp;Ion Dan Mironescu ,&nbsp;Chella Perumal Palanisamy","doi":"10.1016/j.chphi.2026.101018","DOIUrl":"10.1016/j.chphi.2026.101018","url":null,"abstract":"<div><div>A sustainable strategy was developed for the fabrication of starch/polyvinyl alcohol (PVA) electrospun nanoscaffolds loaded with copper oxide (CuO) nanoparticles synthesized via an ultrasonic-assisted green route using <em>Gracilaria corticata</em> extract. Ultrasonication enhanced phytochemical availability, enabling the formation of phase-pure, nanocrystalline CuO with effective stabilization. The resulting nanoparticles were uniformly incorporated into starch/PVA nanofibers, yielding smooth, bead-free scaffolds with improved thermal stability. In vitro studies using 3T3-L1 fibroblasts demonstrated excellent cytocompatibility, with enhanced metabolic activity relative to controls. The nanoscaffolds also exhibited superior antioxidant activity in DPPH, nitric oxide, and superoxide assays compared to CuO nanoparticles or algal extract alone, indicating a synergistic effect between the biopolymer matrix and CuO nanofillers. This work highlights the novelty of combining ultrasonic-assisted algal green synthesis with electrospun biopolymer scaffolds to obtain a multifunctional, cytocompatible nanocomposite with promising antioxidant properties for future biomedical material development.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101018"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170410","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A CN/MO heterojunction with high stability for efficient environmental pollution removal","authors":"Yanan Liu ,&nbsp;Ji Zheng ,&nbsp;Long Bao ,&nbsp;Yuke Qi ,&nbsp;Qian Zhang ,&nbsp;Zhongpeng Wang","doi":"10.1016/j.chphi.2025.100987","DOIUrl":"10.1016/j.chphi.2025.100987","url":null,"abstract":"<div><div>Photocatalytic is a promising technology for pollutants treatment, however, the practical application is still hindered by the lack of efficient photocatalysts. Herein, a novel Z-scheme g-C₃N₄/MoO₃ (CN/MO) heterojunction photocatalyst was designed via in-situ calcination method for efficient degrading methylene blue (MB). The introduction of CN can greatly improve the light absorption capacity and accelerate the migration and separation efficiency of photoinduced e^--h⁺ pairs, showing a significant enhancement in photocatalytic activity. Upon visible light irradiation, the optimal CN/MO composites exhibited superior MB removal efficiency (95 % within 25 min), which is 2.0 times and 3.3 times greater than those of pure CN and MO. In addition, the CN/MO composites showed excellent recycling stability. The radical experiments unveiled that the •OH, O₂˙⁻ and h⁺ play major roles in MB removal, then a Z-scheme degradation mechanism was proposed. This work provided new insights into the design of more efficient photocatalysts for environmental degradation applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100987"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Corrigendum to “Influence of hydroxyl functionalization on the electronic properties and thermoelectric–photovoltaic performance of anthracene-based d–π–a systems” [Chemical Physics Impact 12 (2026) 101023]","authors":"Hassan A. Aljaberi","doi":"10.1016/j.chphi.2026.101068","DOIUrl":"10.1016/j.chphi.2026.101068","url":null,"abstract":"","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101068"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148230930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, synthesis and computational evaluation of 1,2,3-triazole-Schiff base hybrid as AKT1 inhibitor for breast cancer","authors":"Obaid Afzal ,&nbsp;Mohamed Enneiymy ,&nbsp;Shamsa Bibi ,&nbsp;Hassan A. Madkhali ,&nbsp;Taibah Aldakhil ,&nbsp;Bharath Kumar Chagaleti ,&nbsp;Samreen Gul Khan ,&nbsp;Yassine Riadi ,&nbsp;Ali Altharawi ,&nbsp;Reda A. Haggam","doi":"10.1016/j.chphi.2026.101001","DOIUrl":"10.1016/j.chphi.2026.101001","url":null,"abstract":"<div><div>Cancer remains a major global health problem, with breast cancer being one of the most common malignancies. The PI3K/AKT/mTOR pathway, in particular the AKT1 kinase, plays a key role in tumour progression and resistance to treatment. This study focuses on the synthesis and evaluation of novel triazole-Schiff base hybrid compounds as potential AKT1 inhibitors. The hybrid molecules were synthesised using a multi-step process, characterised using spectroscopic techniques and subjected to extensive computational analysis, including density functional theory (DFT), molecular docking, molecular dynamics simulations and ADMET profiling. The results showed that the synthesised compound <strong>5</strong> exhibited a high binding affinity to AKT1 (-9.0 kcal/mol), higher than that of the reference drug Capivasertib (-7.46 kcal/mol). Network pharmacology identified key targets such as AKT1, EGFR and mTOR, while toxicity predictions indicated a favourable safety profile. These results highlight the potential of triazole-Schiff base hybrid as promising candidates for breast cancer therapy, warranting further experimental validation.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101001"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921783","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular docking and physicochemical characterisation of kaempferol-hydroxy propyl-β-cyclodextrin–Inclusion complex","authors":"Vandana Sahani ,&nbsp;Shivanand Patil ,&nbsp;Arun Mahato ,&nbsp;Mohit Kumar ,&nbsp;C. Nithya Shanthi","doi":"10.1016/j.chphi.2026.101017","DOIUrl":"10.1016/j.chphi.2026.101017","url":null,"abstract":"<div><div>Kaempferol is a poorly water-soluble flavonoid with limited biopharmaceutical performance, which restricts its formulation and delivery. In the present study, inclusion complexation of kaempferol with hydroxypropyl-β-cyclodextrin (HPβCD) was investigated using an integrated experimental and computational approach to evaluate its impact on physicochemical and permeability-related properties. The complex was characterised in the solid state by FT-IR, X-ray diffraction, and thermal analysis, and in solution by phase-solubility studies and ¹H NMR spectroscopy. Phase-solubility analysis indicated AL-type behaviour with a 1:1 stoichiometry and a stability constant in the order of 10³ M⁻¹. Complexation resulted in a 5.45-fold increase in aqueous solubility, a reduction in lipophilicity (log P), and improved apparent permeability compared with pure kaempferol. Molecular docking was employed as a qualitative tool to visualize host–guest interactions and support experimental findings. Overall, this study provides a systematic biopharmaceutical evaluation of kaempferol–HPβCD inclusion, highlighting how cyclodextrin complexation modulates solubility–lipophilicity–permeability relationships relevant to formulation development.</div><div>Beyond structural characterisation, this study emphasises a physicochemical interpretation of how cyclodextrin–guest interactions modulate the solubility–permeability balance of kaempferol. By correlating experimental spectroscopic signatures with molecular docking-derived interaction patterns, the work provides mechanistic insight into how inclusion complexation alters drug hydrophilicity without compromising membrane transport. While inclusion complexes of kaempferol have been previously reported, the present work advances understanding by linking supramolecular host–guest interactions to functional transdermal performance parameters.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101017"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thymoquinone-loaded proposomal film-forming gel for psoriasis: Formulation, characterization and in vivo evaluation","authors":"Anushka Pai Maroor ,&nbsp;Sindhoor S M ,&nbsp;Srinivas Mutalik ,&nbsp;Pallavi K Shetty","doi":"10.1016/j.chphi.2026.101009","DOIUrl":"10.1016/j.chphi.2026.101009","url":null,"abstract":"<div><h3>Background</h3><div>Psoriasis is a persistent autoimmune dermatological ailment Thymoquinone (TQ), shows promising dermatopharmacological effects but suffers from poor skin penetration. To overcome this, TQ was encapsulated in proposomes containing propylene glycol as a permeation enhancer. These were incorporated into a film-forming gel (FFG) to enhance stability, provide sustained release, and form a protective barrier over the skin.</div></div><div><h3>Methods</h3><div>TQ-loaded proposomes (TQP) were prepared using a hot microemulsion technique and optimized via a central composite design. The formulation was evaluated for particle size, polydispersity index (PDI), zeta potential, morphology, and entrapment efficiency. TQP-Opt was then added to an FFG base containing PVA, PVP, and Carbopol 940. The final TQP-Opt FFG was assessed for physical-chemical properties, <em>ex vivo</em> skin permeation, and <em>in vivo</em> antipsoriatic efficacy.</div></div><div><h3>Results</h3><div>The optimized TQP-Opt showed a particle size of 128.1 ± 4.2 nm, PDI of 0.381 ± 0.01, and zeta potential of –20.3 ± 1.1 mV. Entrapment efficiency of TQ in TQP-Opt was 82.0 ± 0.78 % and TQ content in TQP-Opt-FFG was 86.86 ± 0.30 %. The TQP-Opt-FFG was homogeneous and viscous, with sustained drug release of 81.27 ± 1.65 % of TQ over 24 h, following Higuchi's release kinetics. <em>Ex vivo</em> studies showed that the permeation of TQP-Opt-FFG, which is significantly higher than that of the TQ solution (<em>p</em> &lt; 0.001). <em>In vivo</em> preclinical studies demonstrated superior therapeutic efficacy in reversing psoriatic symptoms compared to marketed formulations (<em>p</em> &lt; 0.01) in the Imiquimod (IMQ) induced psoriasis model in mice. The formulation was non-irritant and remained unchanged for three successive months.</div></div><div><h3>Conclusion</h3><div>The TQP-loaded film-forming gel offers a promising, stable, and effective topical strategy for managing psoriasis, with enhanced skin penetration and sustained release.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101009"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Amorphous molybdenum sulfide as electrode materials for Li/Na Ion batteries: a density-functional theory study","authors":"Martena Ayaad ,&nbsp;Tiffany Zheng ,&nbsp;Yousef Ayaad ,&nbsp;Martin Melad ,&nbsp;Saiful M. Islam ,&nbsp;Abu Asaduzzaman","doi":"10.1016/j.chphi.2026.101082","DOIUrl":"10.1016/j.chphi.2026.101082","url":null,"abstract":"<div><div>A comprehensive density-functional theory (DFT) investigation is presented to explore the structural, energetic, and ion-transport properties of amorphous molybdenum sulfide motifs. Linear chain structures of MoS, MoS₂, MoS₃, and MoS₄, together with the experimentally observed Mo₃S₁₃²⁻ cluster, were optimized to their local energy minima. Structural analysis shows that Mo–S bond lengths and bond angles depend strongly on sulfur coordination, with higher coordination leading to longer bond distances and reduced angles. Cohesive-energy analysis indicates that MoS₂ and MoS₃ chains, as well as the Mo₃S₁₃²⁻ cluster, are particularly stable, with the zigzag MoS₂ chain being the most stable among the chain motifs.</div><div>Li and Na interactions were examined through adsorption-energy calculations and potential-energy scans. Adsorption energies become increasingly negative with higher sulfur coordination, reflecting stronger electrostatic stabilization. Na exhibits slightly stronger binding than Li, consistent with its larger ionic radius and higher polarizability. Ion-migration pathways mapped along chain axes and within the cluster exhibit low diffusion barriers, particularly in sulfur-rich MoS₃ motifs and the Mo₃S₁₃²⁻ cluster. These results provide atomistic insight into local ion-transport mechanisms in amorphous molybdenum sulfides and support their potential as electrode materials for Li- and Na-ion batteries.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101082"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148167848","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of new mono/di-cationic benzimidazolium ionic liquids and their effect on physicochemical properties of PBI membrane","authors":"Fereshteh Khorasani ,&nbsp;Parisa Salarizadeh ,&nbsp;Reza Ranjbar-Karimi","doi":"10.1016/j.chphi.2026.101002","DOIUrl":"10.1016/j.chphi.2026.101002","url":null,"abstract":"<div><div>This work aims to synthesize new benzo[d] imidazol-3-ium-based ionic liquids and to examine their effect on the performance of polybenzimidazole (PBI)-based membranes. New mono-cationic and di-cationic ionic liquids with different anions were synthesized through a solvent-free method. The successful synthesis of ionic liquids was validated by FTIR, ¹H-NMR, ¹³C-NMR, and TGA. Then, composite membranes were fabricated by employing PBI in conjunction with mono or di-cationic ionic liquid containing different anions such as Br^-, HSO₄^-, CF₃SO₃^-, and BF₄^- utilizing a solution casting technique. Besides, a nanocomposite membrane was prepared with the incorporation of di-cationic ionic liquid immobilized on SiO₂ nanoparticles (DH@ SiO₂) in PBI. The findings indicated that all membranes have good oxidation stability in the Fenton test. The thermal stability of the prepared membranes shows no significant change with the incorporation of ionic liquids. Nanocomposite membrane with 2.5 wt% of DH@ SiO₂ exhibited lower degradation in the Fenton test and high conductivity of 78 mS/cm at 80 °C and 105 mS/cm at 120 °C.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101002"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}