Topological indices serve as mathematical tools that encode molecular structures into numerical descriptors, facilitating systematic analysis and comparison of chemical compounds. Quantitative Structure–Property Relationship (QSPR) modeling establishes mathematical connections between molecular structure and physicochemical, electronic, and thermodynamic properties, enabling efficient prediction that conserves experimental resources while accelerating decision-making in drug discovery, materials science, and related fields. In this study, we investigate structure–property relationships in sixteen amino acids by correlating ten Density Functional Theory (DFT)-derived properties with seven distance-based topological indices-including vertex and edge versions of the Mostar, Szeged, and Padmakar-Ivan indices, alongside the eccentric connectivity index. We systematically evaluate linear, quadratic, cubic, and logarithmic regression models for each index-property pair, comparing their predictive accuracy to identify optimal modeling approaches. Cubic regression demonstrates superior predictive performance, achieving correlation coefficients of R = 0.865 for chemical hardness and R = 0.877 for softness when paired with the eccentric connectivity index, with leave-one-out cross-validation confirming genuine generalizable nonlinear structure for most index families. Multiple Linear Regression (MLR) achieves the highest overall correlation for HOMO energy (R = 0.929) and produces statistically significant models for electronegativity and chemical potential-properties that single-descriptor models fail to capture. However, cross-validation reveals substantial overfitting in six of eight MLR models, underscoring the importance of validation in small-sample QSPR studies. These findings establish a computationally efficient framework for predicting DFT-level electronic properties from graph-theoretical descriptors alone, offering practical utility for high-throughput screening in early-stage drug discovery and molecular design.
One of the main goals of separation technology is to develop safer, more effective extraction media. The development of a sustainable hydrophobic deep eutectic solvent (DES) for the efficient extraction of phenolic pollutants, combined with experimental evaluation and DFT-based molecular insights to elucidate the roles of hydrogen bonding and non-covalent interactions in the extraction process, is the key novelty. A sustainable hydrophobic DES was prepared using choline chloride (ChCl) and octanoic acid (OA) in a 1:3 molar ratio to remove PCs from aqueous solutions. Experimental investigations reveal a 95
Perfluorocarboxylic acids (PFCAs) represent persistent environmental pollutants resistant to conventional remediation. To address this challenge, we developed a copper-based metal–organic cage (Cu-MOC) featuring a specifically designed cavity, the structure of which has been unequivocally confirmed nuclear magnetic resonance (NMR), electrospray ionization-mass spectrometry (ESI–MS), and single-crystal X-ray diffraction (SCXRD) analysis. Cu-MOC exhibits distinct behavior depending on the medium: in acetonitrile, it enables the selective optical recognition of PFCAs via UV–Vis titration, showing a clear preference for the longer-chain perfluorooctanoic acid (PFOA); in water, it functions as an effective adsorbent for PFCA removal. In aqueous environments, Cu-MOC demonstrates highly efficient removal of PFCAs with excellent recyclability, as confirmed by 19F NMR. The cage achieves an exceptional PFOA removal efficiency of up to 94
Two-dimensional titanium carbide (Ti3C2Tx) MXene has gained considerable attention as a versatile co-catalyst and support for solar-driven hydrogen (H2) production. Its high electrical conductivity, hydrophilic nature, adjustable surface terminations including –O, –OH, and –F groups and suitable work function facilitate efficient Schottky-junction formation with various semiconductor materials. The shift to sustainable energy technologies has encouraged large research efforts in the field of photocatalytic hydrogen production is a clean and renewable source of hydrogen as an alternative to conventional fossil fuels. Heterostructures incorporating MXenes can substantially enhance photocatalytic hydrogen production. In particular, combining Ti3C2Tx with appropriate semiconductor materials promotes efficient interfacial charge transfer and improves the separation of photogenerated charge carriers, good conductivity, plenty of surface functional, high specific surface area and good electron transport capability thereby contributing to enhanced hydrogen evolution activity. This review gives an overview of recent developments in Ti3C2Tx MXene derived photo catalysts for hydrogen evolution. In the present report particular focus is fabrication of CdS–MoS2–Ti3C2Tx metal-based nanocomposites by ultra-sonication and wet impregnation method reveals metal-based nanocomposites exhibits an outstanding hydrogen evolution rate of 123.52 mmol g−1 h−1 than respite of nanocomposites. The obtained hydrogen evolution rate (HER) is 20.5 times greater than pristine CdS. These are highly responsible for the remarkable photocatalytic activity through great visible-light absorption, efficient separation and migration of charge carriers generated by photons leads to the suppression of electron–hole recombination, and offers large amounts of active reaction sites for hydrogen production. This review provides a comprehensive survey of the research literature published over the past five years.
In recent years, significant attention has been devoted to the production of hydrated cellulose fibers from plant-based raw materials. Consequently, carbon processors are increasingly interested in the question of whether it is possible to obtain carbon fibers from Lyocell fibers? When producing fibers from N-methylmorpholine-N-oxide solutions, a variety of celluloses can be employed, including paper-grade cellulose with a high hemicellulose content. It is proposed to employ baths with varying compositions to change the fiber structure while forming precursor fibers from such cellulose. Further thermal processing of the acquired precursors revealed that changes in the structure of the “white” fiber influence the structure of the “black” carbon fibers. Carbon fiber stiffness varies widely and is associated with the creation of various graphite-like structures. For fibers from glycerol and PMS-5 baths, the elastic modulus values are 57.8 and 41.9 GPa, respectively. Raman spectroscopy was used to investigate the phase composition of carbon fibers and identify coherent scattering zones. The largest crystallite sizes, La = 20.3 nm, were obtained for samples treated with water, while the smallest, La = 12.6 nm, were observed for samples treated with isopropyl alcohol baths.
Xanthine oxidase (XO) is an established molecular target for controlling uric acid production; however, identification of diverse natural compounds, particularly thiazole-based compounds capable of interacting with XO favorably remains of interest. Thiazole-based compounds have received comparatively limited computational evaluation against XO despite the pharmacological versatility of the thiazole scaffold. Therefore, this study employed an integrated in silico workflow to evaluate thiazole-containing natural compounds as XO-binding candidates. A total of 10,586 thiazole-containing natural compounds were retrieved from the COCONUT database. These were filtered based on the Lipinski rule of five, and PAINS filtering using druglikeFilter 1.0. The consensus virtual screening of natural library against XO receptor was performed using Glide, and rescoring using Prime MM-GBSA. The best hits were subjected for molecular dynamics (MD) simulations using Desmond v2021.4 for up to 200 ns. The trajectories profiles of RMSD, RMSF, Rg, 2D-PCA, and 3D-FEL were analyzed. From the comprehensive screening, four compounds—CNP0259475, CNP0472606, CNP0403609, and CNP0486839 showed superior binding affinity than the co-crystal Quercetin and the standard Febuxostat. The corresponding MM-GBSA binding free energies were − 66.66 kcal/mol, − 65.13 kcal/mol, − 64.38 kcal/mol, − 59.86 kcal/mol, − 59.76 kcal/mol and − 57.06 kcal/mol for CNP0259475, CNP0472606, CNP0403609, CNP0486839, Quercetin and Febuxostat, respectively. The MD simulations of all systems achieved convergence and stabilized achieving RMSD within 2.0 Å. Predictive toxicity assessment revealed notable toxicity liabilities which warrants further lead optimization. This study identified thiazole-based natural chemotypes which serve as a starting point for developing analogs. However, further experimental validation is warranted to confirm these in silico findings.
The structural aspect of the biomolecule is the fingerprint of a specific function in an organism and its structural changes link to disease states. The binding propensity of molnupiravir (MPV) with human hemoglobin (HHb) has been reported in light of binding-induced structural changes in HHb. MPV is a WHO approved promising antiviral drug used to treat moderate to serious COVID-19 cases. Hemoglobin is the oxygen carrier protein in red blood cells. Multi-spectroscopic techniques (UV–Vis, fluorescence, and circular dichroism (CD)) and molecular docking simulations were used for the study. UV–Vis study revealed the binding constant of 6.93 × 104 M−1 at 298 K. MPV quenched the HHb fluorescence with a Stern–Volmer quenching constant of 4.25 × 104 M−1. The biomolecular quenching constant (Kq) value in the order of 1012 M−1 s−1 and time-resolved fluorescence study using time-corelated single photon counting (TCSPC) confirmed a static quenching process. The thermodynamic parameters (∆G°, ∆H° and ∆S°) from UV–Vis study at 298, 303, 308 and 313 K showed that the binding was spontaneous and mainly driven by hydrophobic forces. Binding-induced structural changes in HHb was observed from CD spectra and the helical content of 68.43
With nanoscale dimensions and highly tunable optical properties, carbon quantum dots (CQDs) represent an exciting and highly promising new class of carbonaceous materials. Because of their potential non-toxicity and versatile adaptability, CQDs have attracted a lot of significant interests and can be used in a wide range of applications. One of its numerous uses is photocatalysis, which has recently attracted a lot of attention from researchers. Solar energy is a clean, nearly limitless source of power for modern technologies. The photocatalytic activity of CQDs in harnessing solar energy is still far from optimal in their undoped state. However, a number of modifications can significantly improve them. Herein, in this review, we have put a lot of effort on detailing the synthetic methods, potential and current advancements in modifications that aimed at improving photocatalytic hydrogen production, making the review a valuable resource for the researchers in the field in near future.
Two-dimensional Janus materials have attracted considerable interest as potential thermoelectric materials because of their intrinsic structural asymmetry and tunable electronic properties. In this work, the structural, mechanical, electronic, and thermoelectric properties of Janus In2LiX (X = S, Se, Te) monolayers are systematically investigated using first-principles calculations within the full-potential linearized augmented plane-wave (FP-LAPW) framework. Negative formation enthalpies (− 1.12 to − 1.32 eV/f.u.) and cohesive energies (− 2.12 to − 2.31 eV/atom), together with phonon calculations and ab initio molecular dynamics simulations, confirm the thermodynamic, dynamical, and finite-temperature stability of the three monolayers. Mechanical analysis satisfies the Born–Huang stability criteria, with Young’s moduli reaching 241.86 N m⁻¹. HSE06 calculations identify direct-band-gap semiconductors with band gaps of 1.45, 1.15, and 0.64 eV for In2LiS, In2LiSe, and In2LiTe, respectively. Including spin–orbit coupling slightly reduces these gaps to 1.41, 1.12, and 0.62 eV. Pronounced electron–hole transport asymmetry, together with electron mobilities reaching 1249 cm² V⁻¹ s⁻¹, favors n-type transport. Importantly, incorporating the calculated lattice thermal conductivity yields maximum total ZT values of approximately 1.15, 1.20, and 1.38 for In2LiS, In2LiSe, and In2LiTe, occurring at 300, 500, and 400 K, respectively. These results highlight In2LiX as a promising family of two-dimensional materials for thermoelectric energy conversion and motivate future experimental investigation.
The solution combustion method was employed to produce green light-emitting nanomaterials (Ca0.5Bi3(1−x)Tb3xP2O10, where x = 1–10 mol
A series of chloro-, fluoro-, and ester-substituted diphenyldiazene (azobenzene) dyes (1a–d and 2a–d) were synthesized and systematically investigated to evaluate the influence of substituent effects and solvent environment on their electronic and biological properties. UV–Vis spectroscopic studies revealed pronounced spectral response, indicating the significant role of solvent polarity and hydrogen-bonding interactions in modulating electronic transitions. Multiparametric analysis using Kamlet–Taft and Catalán models demonstrated that dipolarity/polarizability (π*) together with hydrogen-bond donor (α) and acceptor (β) interactions govern the observed solvatochromic behavior. Among the studied compounds, derivative 2d exhibited notable bathochromic shifts and enhanced intramolecular charge transfer (ICT) character in polar media. Additional absorption features in the 450–500 nm region may indicate possible tautomeric contributions or alternative electronic transitions in solution. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, supported by frontier molecular orbital (HOMO–LUMO) analysis, provided insight into substituent-dependent electronic transitions and charge transfer characteristics. The synthesized compounds also demonstrated promising antibacterial and antifungal activities, with compound 2d showing the highest activity. Molecular docking studies further supported these findings by revealing favorable binding interactions with microbial protein targets. Overall, the results establish a clear relationship between molecular structure, solvent effects, electronic properties, and biological activity, offering valuable insights for the design of multifunctional diphenyldiazene dyes.
This research examines the effect of mechanical and chemical dispersion methods on the physicochemical and morphological parameters of attapulgite and their relation to the suspension stability with each other. Mechanical treatments that included wet sieving, ultrasonication, boiling and pressure methods enhanced surface area and moderately enhanced colloidal steadiness but did not increase fiber bundle partitioning significantly. On the other hand, tetrasodium pyrophosphate (TSPP) chemical modification increased the negative surface charge considerably, which formed a strong repulsion by electrostatic forces and resulted in a near complete stabilization (98
The inhibitory ability of zwitterionic surfactant 3-(decyl dimethyl ammonio) propane sulphonate (DMAPS) toward mild steel (MS) employing 1.0 M sulphamic acid (SA) was comprehensively evaluated using electrochemical studies. Impedance spectroscopy (EIS) studies revealed, DMAPS (0.3 g L−1) effectively mitigated MS corrosion, accomplishing a highest inhibition efficacy of 79.55
The present study investigates, for the first time, the potential of the expired Nortriptyline drug as a sustainable corrosion inhibitor for mild steel in 0.5 M HCl solution, thereby exploring a potential value added approach for waste pharmaceutical valorization. The inhibition performance, adsorption behavior and environmental significance of the repurposing expired pharmaceutical waste were systematically evaluated using weight loss technique, electrochemical impedance spectroscopy (EIS), and potentiodynamic polarization (PDP) techniques. The maximum inhibition efficiency of 81.29
In the proposed research work ZnO/SnO2 nanoparticles (NPs) were successfully synthesized via a green solution combustion method using banana peel extract as a natural fuel and reducing agent. The synthesised nanoparticles are effectively employed in the removal of Carbamate pesticide and methylene blue dye in water sample via visible-light illumination. The synthesized nanoparticles were characterized by FTIR, UV–Vis, SEM, and EDX analyses. FTIR confirmed the presence of Zn–O stretching vibrations and bio-organic functional groups from the extract, indicating successful Sn incorporation and surface functionalization. SEM revealed irregular, porous nanostructures of 40–80 nm favorable for adsorption and photocatalytic applications. EDX confirmed effective Sn doping (3–4 wt
Leishmaniasis is a neglected tropical disease caused by protozoan parasites of the genus Leishmania. It has limited treatment and is developing drug resistance. The current study aimed to determine the Leishmanicidal activity of Douepea tortuosa (Brassicaceae), a species endemic to Pakistan. The ethyl acetate fraction of the plant extract yielded three known metabolites, identified as indeno[1,2-c] chromene-6,11-dione (1), methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl) acrylate (2), and methyl 2-(aminocarbonyl) phenyl carbamate (3). The n-hexane fraction demonstrated significant Leishmanicidal activity against Leishmania major, L. tropica, and L. donovani, exhibiting IC50 values of 36.2 ± 0.4, 73.03 ± 0.01, and 89.2 ± 0.6 µg/mL, respectively. However, the ethyl acetate and aqueous fractions were found to have weak activity. Molecular docking studies of the isolates, against the Leishmania pteridine reductase 1 (PTR1) protein, yielded promising results, exhibiting binding affinities of − 8.4, − 6.0, and − 5.4 kcal/mol, respectively. The results were verified by in vitro Leishmanicidal activity, with IC50 values of 4.42, 18.27, and 7.43 µg/mL, for compounds 1–3, respectively, as compared to the standard, antimony tartrate (IC50 23.97 µg/mL). The crude fractions of D. tortuosa were tested for cytotoxic activity, using the A. salina lethality assay. The n-hexane fraction was non-toxic at all tested concentrations (10, 100, and 1000 µg/mL), while the ethyl acetate fraction was found to be non-toxic at 10 and 100 µg/mL, with 100
Limited studies have systematically investigated the combined influence of lignin particles and silane-treated natural fibers on the multifunctional performance of epoxy composites. In this study, epoxy-based composites reinforced with Hennep–Nettle fibers and varying lignin contents (0–5 vol.
This paper presents the results of exploratory and experimental investigations into reagent-free polishing filtration of mine wastewater with a high content of fine suspended solids (1000–1200 mg/L; particle size predominantly <15 μm) on rapid granular media filters operating in both downflow and upflow modes. The pilot apparatus comprised transparent acrylic (plexiglass) filter columns 3.6 m tall with a 100 × 100 mm cross-section. Real process water from a gold-mining operation, pre-clarified through a 50 mm hydrocyclone, was used throughout. The effects of media grain size (d = 1.0, 1.2 and 1.45 mm), filtration velocity (5, 10 and 15 m/h), initial suspended-solid concentration (400, 800 and 1200 mg/L) and flow direction on headloss dynamics, dirt-holding capacity and ultimate pore saturation were studied systematically. Headloss increase was found to follow a parabolic (non-linear) pattern, in contrast to the linear behaviour observed during filtration of dilute coagulated suspensions. The optimum grain size under the studied conditions was d = 1.2 mm at a filtration velocity of 10 m/h. Upflow filtration with a graded, stepwise-decreasing grain-size profile reduced the headloss build-up rate by 47
High-Performance Thin Layer Chromatography (HPTLC) is an enhanced method of thin-layer chromatography that has disadvantages, including high solvent toxicity and waste generation, as well as low resolution with complex mixtures. Sustainable and green chemistry employs green solvents, such as water, supercritical fluids, deep eutectic solvents, and bio-based alternatives, alongside eco-friendly technological advancements. Green HPTLC is employed to develop analytical methods for the estimation of herbal compounds, such as phenolic, flavonoids, terpenes, saponins, glycosides, and alkaloids, using sustainable sample-preparation techniques. More than 180 articles were cited in this review, which addressed detection, instrumentation (smart chambers, imaging), and eco-materials. Even after improved sustainability is approved by the FDA/EMA, regulatory gaps remain, including ICH equivalence standards that are needed but are not yet available, as well as no ISO 14001/green pharmacopoeial guidance and education. This comprehensive review, analysing various studies and patents, establishes green HPTLC while meeting ICH/FDA/EMA standards. The papers reviewed in depth modern, sustainable, and efficient sample-preparation techniques using green solvents. Application of green HPTLC method for rapid analysis of food, drugs, natural products, forensic samples, pollutants, pesticide residues, and persistent organic pollutants (POPs) in water, soil, air, and sediments. The review also narrates the use of greenness assessment tools such as the National Environmental Method Index, the Green Analytical Process Index, and analytical greenness metrics. Recent patents, publication matrix, and regulatory challenges for Green analytical chemistry methods are also presented.
This research examines the mechanical, drilling, and morphological behavior of resin composites reinforced with silane-treated Boehmeria macrophylla stem fiber and Passiflora edulis husk powder (PEHP). Mechanical performance improved significantly over the neat resin, with MF2 achieving the highest tensile strength (124 MPa), flexural strength (146 MPa), compression strength (134 MPa), ILSS (31 MPa), rail shear (18.63 MPa), lap shear (22 MPa), hardness (80), and impact strength (5.79 J). These improvements resulted from enhanced fiber–matrix adhesion and efficient stress transfer enabled by silane treatment. Drilling tests showed that MF3 had the lowest hole expansion (4.08 mm for 4 mm drill; 8.09 mm for 8 mm drill), attributed to higher filler content increasing hardness and dimensional stability, though with slight brittleness. SEM revealed good filler dispersion in MF2 and agglomeration in MF3. Overall, MF2 is ideal for load-bearing applications, while MF3 is better suited for machining requiring precise hole quality.
