Physicochemical insight of drug delivery is critical for designing proficient drug carrier constituents. The impact of 100 mmol kg−1 NaCl/250 mmol kg−1 glucose on the surface or interfacial properties of a mixed system comprising amitriptyline hydrochloride (AMH) and dodecylethyldimethylammonium bromide (DEDMABr) at various mole fractions (α1) of DEDMABr was assessed at a temperature of 298.15 K using the surface tension method. Furthermore, FTIR measurements of the pure compounds (AMH and DEDMABr) as well as their mixture were investigated and discussed in detail in aqueous media. The composition of DEDMABr at the mixed monolayer (X1σ) value is greater in NaCl/glucose media compared to aqueous media. This is because NaCl/glucose diminishes the repulsion between AMH and DEDMABr more effectively than aqueous media. Consequently, AMH and DEDMABr engage in stronger interactions, leading to an increased concentration of DEDMABr in the mixed monolayer. At the mixed air-solution interface, the interaction parameter (βσ) indicates the attractive/synergistic outcomes among the employed constituents (AMH & DEDMABr). The value of Gibbs energy of adsorption (ΔGadso) obtained was consistently negative across all utilized solvents, representing the spontaneity of the adsorption process. Attained excess free energy (ΔGexσ) values of the mixed system were negative, revealing that mixed monolayer formation is more stable than individual component monolayer. The interaction between the employed AMH and DEDMABr was also shown through FTIR study in an aqueous system. Density Functional Theory (DFT) calculations also backed up the current study's experimental findings. The DFT study gives an efficient understanding on the molecular structure, interaction energies, along with stabilization patterns of AMH, DEDMABr, and their AMH-DEDMABr complex. The outcome of this study proposes that surfactant could be an efficient drug delivery agent for the antidepressant drug.

This review examines inorganic metal and metal oxide nanoparticles due to their unique properties, stability, and significant applications in catalysis, environmental remediation, sensing, and biomedical applications. The nanoparticles discussed include silver (Ag), gold (Au), copper oxide (CuO), iron oxide (Fe2O3), platinum (Pt), and palladium (Pd). These materials offer advantages such as high surface-to-volume ratios, tunable properties, catalytic efficiency, and pronounced antimicrobial activity. Their robust bonds and crystalline structures contribute to their stability. The review emphasises recent advancements, particularly from the past two years (2024–2025), to provide an up-to-date overview of key developments. Plant-mediated nanoparticles demonstrate notable antimicrobial, antioxidant, and catalytic properties, supporting their potential for biomedical and industrial applications. However, challenges remain, including low synthesis yields, scalability issues, and the complexity of plant extract compositions. Future research should focus on optimising synthesis protocols and elucidating underlying mechanisms to improve nanoparticle performance and facilitate large-scale implementation.

An ecofriendly green approach applies to the synthesis of novel imidazole derivatives using a TiO2/ZnO/Fe2O3 nanocatalyst under solvent-free conditions as reported herein. All the synthesized novel compounds were characterized by various spectroscopic methods, such as 1H NMR, 13C NMR, FT-IR and mass spectrometry. The catalyst was highly efficient and recyclable up to 4 catalytic cycles. The methodology has the merits of environmental friendliness, higher yields (88-92%), being solvent less, shorter reaction times (15-20 min), low loading of catalyst and a simple operational procedure. The green metrics evaluation revealed enhanced sustainability as confirmed by major reduction in E-factor values from 37.65 to 47.60 (conventional method) to 1.80-2.40 (green method), with similar trends reflected in other metrics. Molecular docking analysis showed that compound 6c had the highest binding energy (BE =-7.31 kcal mol-1), while nitro-substituted 6b exhibited the weakest affinity (BE =-4.61 kcal mol-1). The optical properties of the synthesized imidazole derivatives were systematically explored using UV-Visible and fluorescence spectroscopy, revealing pronounced metal ion sensing ability towards Al3+, Ni2+, Co2+, Zn2+, Fe3+, and Pb2+, while substituent driven modulation of frontier molecular orbital distribution, reactivity indices and energy gaps governs their fluorescence behavior during metal ion incorporation. An energy gap vs. fluorescence intensity plot showed an inverse correlation, where smaller band gaps yielded higher fluorescence except for the compound 6b, which is attributed to the presence of a strong electron withdrawing nitro group. TD-DFT and MEP analysis revealed that compound 6e showed the highest fluorescence with smallest energy gap (3.498eV) and strongest selectivity towards Al3+. On the other hand, 6a targeted Pb2+, 6c responded to Ni2+ and 6b showed lowest fluorescence despite high electrophilicity (11.919 eV), which suggests that sensing mechanisms extend beyond simple electronic descriptors.

This study reports the green synthesis, characterization, and anticancer evaluation of silver nanoparticles (S-AgNPs) may consuming aqueous stevia leaf extract (SE) as a reductant and stabilizer. UV-vis spectroscopy confirmed the formation of S-AgNPs by surface plasmon resonance at 438 nm, and Tauc plot analysis revealed a concentration-dependent decrease in optical band gap from 3.45 to 3.12 eV, indicating particle growth and surface modification with increasing SE. X-ray diffraction analysis demonstrated the S-AgNPs crystalline nature, while TEM and dynamic light scattering confirmed size evolution from 39.7–79.2 nm (24 h) to 55.5–128.5 nm (7 days) with higher SE concentrations. Cytotoxicity testing in vitro against MCF-7 breast cancer cells exposed that pure SE revealed minimal toxicity (IC50 3.27 µg/mL), whereas S-AgNPs displayed enhanced anticancer activity in an SE concentration-dependent manner, with IC50 decreasing to 0.351 µg/mL at 6 mg/mL SE. Cellular uptake studies demonstrated efficient internalization of S-AgNPs, with higher intracellular accumulation observed at increasing SE concentrations. Mechanistically, stevia glycosides acted as capping agents, improving nanoparticle stability, dispersion, and bioavailability. These findings highlight the synergistic potential of SE and AgNPs, providing a sustainable and effective approach for nanomedicine-based anticancer applications.

Micellar surfactant systems are widely explored for physicochemical and pharmaceutical applications; however, strategies to rationally modulate micellization and drug-micelle interactions using small, biocompatible additives remain limited. In this work, the influence of the zwitterionic amino acid asparagine (ASP) on the self-assembly, interfacial behavior, and drug-binding characteristics of the cationic surfactant cetyltrimethylammonium chloride (CTAC) was systematically investigated. Surface tension and conductivity measurements reveal that ASP progressively increases the critical micelle concentration of CTAC, indicating partial inhibition of micellization due to zwitterion-assisted electrostatic screening and steric effects. Interfacial characteristics show that adsorption efficiency goes up at low ASP concentrations, whereas packing compactness goes down at higher levels. This shows that interfacial rearrangement depends on concentration. Thermodynamic research verifies that micellization remains spontaneous, although somewhat less favorable in the presence of ASP, whereas adsorption at the air-water interface becomes progressively advantageous. Fluorescence, DLS, and zeta potential tests jointly demonstrate ASP-induced alterations in micellar compactness and surface charge, without significant morphological changes. Studies into drug binding using valacyclovir hydrochloride (VAC) show heightened affinity and partitioning within micelles; but there is a diminishing in micellar occupancy at higher employed ASP concentrations, suggesting spatial constraints within restructured micelles. Overall, the existing results indicate that a neutral zwitterionic amino acid can separate the thermodynamics of micellization from the capability of drug-micelle interactions. Current research supports a physical basis for the use of amino acids in altering micellar systems.

The increasing global demand for drinkable water, intensified by human-induced environmental degradation, immediately calls for sustainable and advanced solutions to safeguard vital water resources. This research effectively improved the photodegradation of Cefixime by developing a new and efficient Ag2S/BiVO4/AgI nanocomposite utilizing a basic co-precipitation synthesis approach. The crystal size of Ag2S/BiVO4/AgI photocatalyst is around 16.20 nm, signifying strong interparticle bonding as confirmed from XRD spectra. The dual S-scheme heterojunction formed among BiVO4, AgI, and Ag2S enabled effective interfacial charge migration, significantly improving charge-carrier concentration, isolation, and migration, as confirmed by optoelectronic as well as electrochemical studies. Improved band alignment and light absorption across the visible range contributed to the superior photocatalytic response. Further, scavenger experiments revealed that center dot O2- and center dot OH radicals as the dominant reactive species governing the photodegradation reaction. Consequently, the Ag2S/ BiVO4/AgI nanocomposite attained an outstanding cefixime degradation efficacy of 95.31 %, and recyclability for five cycles depicting its remarkable photocatalytic potential as well as stability respectively. This research provides valuable understanding into designing multi-component S-scheme nanocomposite for next-generation environmental remediation technologies.

The current study explores a novel approach to enhance the solubility and binding efficiency of poorly watersoluble drugs (indomethacin (IND) and ibuprofen (IBF)) using mixed micelles formulated from bile salts (sodium deoxycholate (SDC) and sodium cholate (DC)) and octyl glucoside (OG). The synthesized SDC-OG and DC-OG micelles exhibited significantly reduced critical micelle concentrations (CMC), indicating improved selfassembly behavior. Dynamic light scattering (DLS) revealed tunable micellar sizes with increasing OG content. UV absorbance analyses demonstrated substantial enhancement in drug-micelle binding constants (Log Kb), with indomethacin (IND) drug reaching 3.906 (SDC-OG) and 3.723 (DC-OG), and ibuprofen (IBF) reaching 3.216 and 3.497, respectively. Remarkably, drug solubility improved from 0.055 to 2.09 mmol L- 1 (IND) and 0.053-1.97 mmol L- 1 (IBF). These enhancements are attributed to synergistic electrostatic, hydrophobic, and hydrophilic interactions within the mixed micellar environment. This work provides foundational insights into the design of bile salt-OG mixed micelles, paving the way for future development of efficient pharmaceutical formulations aimed at improving the solubility and bioavailability of poorly water-soluble drugs.

This study investigates the effects of anti-HIV drugs (ECT (emtricitabine) & LMV (lamivudine)) on the physicochemical properties of surfactants (SDS (sodium dodecyl sulfate) & CTAB (cetyltrimethylammonium bromide). This research aims to uncover the complex interactions between these drugs and surfactants. The surface tension experiments were conducted at temperatures ranging from 298.15 K to 313.15 K to study the micellar, thermodynamic and surface properties of surfactants in the presence or absence of anti-HIV drugs. Surface tension measurements allowed determination of physicochemical parameters, including the critical micelle concentration (CMC), surface excess concentration (Gamma max), minimum surface area per molecule (Amin), adsorption efficiency (pC20), and the effectiveness of surface tension reduction (pi CMC). Additionally, thermodynamic parameters were assessed to determine the spontaneity of adsorption and micellization. Density functional theory (DFT) was employed to optimize the geometries of the drug and surfactant molecules and their complexes. We explored the details of electron distribution within the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). This investigation aimed to shed light on the possible ways these complexes can interact, revealing the fascinating dynamics of their interactions. These findings provide insights into molecular behaviour and potential applications in therapeutic formulations.

Metal-organic frameworks (MOFs) are crystalline porous materials made of metal nodes coordinated by organic linkers. Their high surface areas, tunable pore sizes, adjustable chemical environments, and modular design make MOFs promising for two main application domains: environmental remediation and energy conversion or storage. In this review, we explore the applications of both newly designed MOFs and MOF-derived materials. These applications include catalysis, electrocatalysis, sensing, pollutant removal, batteries, supercapacitors, and other hybrid energy devices. We attempt to correlate MOF structure with key parameters, such as metal centers, ligands, defects, and porosity, to performance. We also discuss the future use of MOFs in real-world devices. This depends on overcoming challenges such as scalability, conductivity, stability, and environmental safety.

A green and sustainable approach was employed to synthesize a trimetallic Fe3O4/ZnO/CuO nanocomposite using pumpkin peel extract as a natural reducing and stabilizing agent. Phytochemicals in the extract facilitated metal ion reduction and nanoparticle stabilization. The composite was characterized by UV-Vis, FTIR, XRD, FESEM-EDX, and TEM-SAED and XPS analyses. UV-Vis absorption at 229 and 277 nm and a band gap of 2.85 eV indicated photoactive behavior near visible region. FTIR confirmed metal-oxygen linkages and organic residues, while XRD and SAED verified nanocrystallinity. FESEM and TEM revealed cubic assemblies (150-250nm) composed of 2-5nm spherical particles. Optimal synthesis conditions determined by Response Surface Methodology showed strong model validity (R & sup2; = 0.952), supported by machine learning (ML) optimization studies. EDX confirmed Fe, Zn, Cu, and O presence. The nanocomposite exhibited concentration-dependent antimicrobial activity, showing notable antifungal efficacy against A. niger, suggesting potential for environmental and selected biomedical applications pending further safety evaluation.

Designing effective drug carrier molecules requires an understanding of the physicochemical properties of micellar drug delivery. Aggregation behavior of amitriptyline hydrochloride (AMH) & dodecylethyldimethylammonium bromide (DEDMABr) mixed system of different mole fraction (alpha 1) of DEDMABr at temperature 298.15 K was determined using surface tension measurements in aqueous solution, along with in 100 mmol kg-1 NaCl and 250 mmol kg-1 glucose media. AMH is employed to treat mental sickness or emotional problems (depression). Despite the presence or absence of NaCl & glucose, AMH and DEDMABr mixed micellization behavior exhibits an attractive interaction/synergism. AMH & DEDMABr and their mixtures in NaCl and glucose solvents showed lower cmc values than in aqueous solution. Current results obtained signify that nonideal mixing of AMH & DEDMABr and their interaction are crucial to reducing the mixture cmc value, and the lowering of electrostatic repulsion, along with steric hindrance influence the mixed micelles formation. Several thermodynamic parameters have been evaluated using tensiometry data and discussed clearly. Additionally, the UV-visible technique was employed to authenticate the interaction between AMH & DEDMABr in an aqueous system. These outcomes suggest that drug delivery systems may provide enhanced approaches for designing improved therapeutics.

Finding effective therapies against complex diseases such as cancer is challenging. The discovery of new applications for existing compounds through drug repurposing is a promising strategy. A family of serine proteases, kallikrein-related peptidases (KLKs), including kallikrein-1 (KLK1), has diverse physiological roles. KLK1 activity is dysregulated in various complex diseases, including cancer and dermatological disorders. Currently, available KLK1 inhibitors are suboptimal due to factors such as toxicity and low specificity. In this study, we used a virtual screening approach involving molecular docking, pharmacokinetic profiling, and molecular dynamics (MD) simulations to repurposed drugs to identify potential KLK1 inhibitors. Two drugs, Alectinib (docking score -9.5 kcal/mol) and Irinotecan (docking score -9.6 kcal/mol), stood out as high-affinity binders to KLK1 with crucial interactions and appropriate pharmacokinetic profiles. The dynamic behaviour of KLK1-drug complexes was confirmed by MD simulations over 500 ns, indicating that they are stable throughout the trajectory. These elucidated drugs should be further experimentally validated to advance them to clinical application. Overall, the results highlight the potential of computational methods for finding repurposed drugs targeting KLK1 for therapeutic development against cancer and dermatological disorders.

Surfactant-biopolymer mixtures have frequent applications in drug delivery systems and pharmaceutical formulations due to their unique phase behaviors. Herein, the clouding growth of Triton X-100 (TX-100) and sodium alginate (SA) mixture in aqueous medium was investigated in the attendance of sodium acetate through the cloud point technique. The addition of a small amount of SA to TX-100 solutions resulted in an enhancement in cloud point (CP), whereas further addition of SA led to a progressive decrease in CP values, attributed to the salting out effect. The TX-100 + SA mixtures containing varying concentrations of TX-100 at fixed levels of NaOAc, consistently exhibited a decline in CP, confirming the synergistic salting-out effect of both SA and NaOAc. A linear relationship was observed between 1/TCP and salt concentration within the studied range, and the dependence of the derived constants on anion type was theoretically addressed. The free energy change (Delta Goc) values of the SA + NaOAc mixture were attained as positive in magnitudes, which referring the nonspontaneity of phase partitioning in the employed mixture. The nonspontaneity becomes less significant upon increasing the content of TX-100. The enthalpy change (Delta Hoc) and entropy change (Delta Soc) values were negative and positive at low and elevated TX-100 concentrations respectively. This suggests a transition from electrostatic to hydrophobic interaction dominance as TX-100 content increases. In addition to electrostatic and hydrophobic forces, other interactions such as H-bonding, ion-dipole interactions, and pi-pi stacking were inferred to contribute to the overall phase behavior. These findings provide a deeper understanding of the phase behavior of surfactant-biopolymer mixtures in aqueous environments, relevant to various pharmaceutical applications.

The advent of three-dimensional (3D) printing has revolutionized the design and performance of titanium dioxide (TiO2) photocatalysts, overcoming key limitations of conventional fabrication techniques. In contrast to traditional TiO2, which has drawbacks of poor recyclability, limited specific surface area, and inefficient charge separation, 3D-printed TiO2architectures exhibit hierarchical porosity, improved light trapping, and tunable architectures leading to superior photocatalytic efficiency. Herein the comparative performance of Direct Ink Writing (DIW), Fused Deposition Method (FDM), Selective Laser Sintering (SLS), and Stereolithography (SLA) is discussed emphasizing their critical roles in photocatalyst design and fabrication. In addition, promising applications for removing antibiotics, dyes, and polycyclic aromatic hydrocarbons (PAHs) are summarized alongwith the discussion of challenges related to structural stability and scalability. Future directions including, the integration of machine learning for material optimization, incorporation of plasmonic and carbon-based materials, and adaptive light-responsive designs will lay the groundwork for emerging photocatalytic systems. Finally, this review also highlights the transformative potential of 3D-printed TiO2in achieving efficient, scalable, and sustainable environmental remediation.

Herein, we studied the interaction between the surface-active drug tetracaine hydrochloride (TCH) and pluronic (F127) surfactant using tensiometry, UV-visible spectroscopy, and computational analysis. Tensiometric measurements at 298.15 K allowed us to compute various micellar, interfacial, and thermodynamic parameters, revealing synergistic interactions in the mixed system. Using UV-visible spectroscopy, we observed hyper- chromic effects in TCH when interacting with F127. The Benesi-Hildebrand equation indicated negative free energy values (Delta G), suggesting the formation of an energetically favourable complex. Additionally, we employed Density Functional Theory (DFT) to identify optimal geometrical arrangements of the amphiphiles and utilized Frontier Molecular Orbital (FMO) analysis to examine interactions within the mixed system components.

Electrical conductivity measurements at 298.15 K were conducted to study the formation of mixed micelles with the antibiotic streptomycin sulfate (SMS) and the cationic surfactant cetrimonium bromide (CB) at various mole fraction (α1) of SMS. It was observed that the critical micelle concentration (cmc) values decreased in the mixed system, with experimental cmc values being lower than the ideal cmc values (cmc*), indicating non-ideal behavior. We used theoretical models from Clint, Rubingh, Motomura, and Rodenas to analyze micellar mole fractions (Xi) and activity coefficients (fi). The interaction parameter (β) calculated via Rubingh’s model revealed a synergistic effect, attributed to hydrophobic interactions between the drug and surfactant. Thermodynamic parameters confirmed that mixed micellization is spontaneous and more stable than individual micelles. Additionally, computational simulations helped optimize our molecules, enhancing our understanding of drug-surfactant interactions. This study underscores the significance of electrical conductivity measurements and density functional theory (DFT) in examining drug behavior in the presence of surfactant.

This study explores the structural, morphological, optical and photoluminescent properties of pure CdO, CdO/La2O3, and CdO/La2O3/PVP nanocomposites synthesized via the microwave irradiation method. XRD analysis confirms the face—centered cubic phase of CdO and the successful incorporation of La2O3 and PVP, evidenced by changes in lattice parameters and reduced crystallite sizes. Fourier transformed infrared spectroscopy (FTIR) analysis detects functional groups associated with La2O3 and PVP, confirming their integration into the CdO matrix. TEM reveals smaller particle sizes, improved dispersion and enhanced crystallinity in the composites. UV-Vis spectroscopy shows a bandgap increase from 3.4 eV (CdO) to 4.2 eV (CdO/La2O3/PVP), attributed to the Burstein–Moss effect and structural changes. PL studies indicate enhanced multi-band emissions and defect related transitions, suggesting improved charge separation and reduced recombination. Under UV irradiation, CdO/La2O3/PVP exhibits the highest photocatalytic degradation efficiency for MB dye (65.77

Disrupted redox homeostasis and elevated ROS levels are linked to various diseases, including cancer and neurodegenerative disorders. MutT homolog 1 (MTH1) is a critical enzyme that protects against oxidative DNA damage by eliminating oxidized dNTPs. This study explored MTH1 as a drug target, screened 18,000 natural compounds from the IMMPAT library using structure-based drug design approaches. The most suitable candidates were identified through a rigorous process that included physicochemical and pharmacokinetic profiling, pan-assay interference compounds, and prediction of activity spectra for substances analysis (PASS). This screening process, designed to ensure the selection of most promising compounds, that were Vinburnine and Norstephalagine. These molecules demonstrated high binding affinity for MTH1 and exhibited favorable pharmacokinetic properties based on ADMET and PASS analyses. Detailed interaction analysis revealed that both Vinburnine and Norstephalagine effectively occupy the binding pocket of MTH1, engaging with its active site residues. Further molecular dynamics simulations confirmed the stability of the MTH1-Vinburnine and MTH1-Norstephalagine complexes, showing minimal structural deviations from the native MTH1 enzyme. This study also employed BAY-707 as a positive control and CID:11150163 as a negative control to validate the binding affinities and interaction profiles of the identified hits. In conclusion, our study identified Vinburnine and Norstephalagine as potent MTH1 inhibitors with significant potential for therapeutic development against cancer and other diseases associated with MTH1 dysfunction. These findings highlight these compounds as promising therapeutic candidates and provide a foundation for the rational design of future MTH1 inhibitors for the therapeutic targeting of cancer and neurodegenerative diseases.

The development of new magnetic nanoparticles (MNP)-polymer systems with enhanced targeted cancer therapy has been made possible by new advancements in nanotechnology. Biocompatible polymers show a unique magnetic property and tunability enable it more precise for drug delivery, leading to improved therapeutic outcomes with less negative side effects. External magnetic fields can control magnetic nanoparticles, enabling their delivery to specific tumor sites. The designed polymeric nanocomposite has responded to viscosity, pH, temperature, or enzyme activity, enabling the local and controlled release of chemotherapeutic agents in the tumor microenvironment. This review focuses on the design concepts and principles, preparation methods, and functionalization of MNP-polymer systems for possible uses in cancer therapy. Also, it addresses critical challenges such as biocompatibility, stability, and the regulatory issues that limit clinical applicability. Such innovative developments in the new systems present a clearer perspective on redesigning the facets of cancer treatment.

In the present study, the mixed micellization behavior of gemini surfactant-1, 5-bis (N-hexadecylN, N-dimethylammonium) pentane dibromide (G5) with non-ionic surfactant triton X-100 (TX-100) was investigated in the micellar phase by utilizing the conductometric technique. The deviation of ideal critical micelle concentration (cmc*) from experimental critical micelle concentration (cmc) has been estimated using well-known Clint's theory of mixed micelles. The regular solution approximation was used to determine the interaction parameter (f1) and found to be negative. The negative values of f1 at all mole fractions confirm an attractive interaction between two mixed components. The activity coefficients and excess Gibbs free energy of mixed micelles have been calculated by using different approximations, like Rubingh, Lange and Motomura. Counterion binding (g) computed from the post and premicellar slopes of specific conductance vs. concentration graph. Overall, in most of cases, in presence of TX-100, the counterion binding of gemini surfactant was found to be less in magnitude. The molecular interaction was also investigated by the density function theory (DFT). A polarizable continuum model (PCM) was used (with water as a solvent) to optimize the single surfactants and their mixture. The computational process was carried out by the B3LYP method and the 6-31G basis set.