Abstract Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML training. In this study, we report a data-efficient, deep-learning framework for molecular discovery that integrates a coarse-grained functional-group representation with a self-attention mechanism to capture intricate chemical interactions. Our approach exploits group-contribution concepts to create a graph-based intermediate representation of molecules, serving as a low-dimensional embedding that substantially reduces the data demands typically required for training. Using a self-attention mechanism to learn the subtle but highly relevant chemical context of functional groups, the method proposed here consistently outperforms existing approaches for predictions of multiple thermophysical properties. In a case study focused on adhesive polymer monomers, we train on a limited dataset comprising only 6,000 unlabeled and 600 labeled monomers. The resulting chemistry prediction model achieves over 92% accuracy in forecasting properties directly from SMILES strings, exceeding the performance of current state-of-the-art techniques. Furthermore, the latent molecular embedding is invertible, enabling the design pipeline to automatically generate new monomers from the learned chemical subspace. We illustrate this functionality by targeting several properties, including high and low glass transition temperatures (Tg), and demonstrate that our model can identify new candidates with values that surpass those in the training set. The ease with which the proposed framework navigates both chemical diversity and data scarcity offers a promising route to accelerate and broaden the search for functional materials.
Materials of engineering and construction. Mechanics of materials, Computer software
The free-form single-layer reticulated shell structure has the characteristics of complex shape, a high degree of static indeterminacy, and difficult node positioning in the construction process, and the nodal deviations that may occur in the construction stage have a significant impact on the reliability performance of the structure. In order to evaluate the influence of the nodal deviation on the reliability performance of the structure in the process of shape optimization, this paper takes the free-form surface of the rectangular plane as the initial structure. Shape optimization is carried out with the objective function of minimizing the strain energy under the uniform vertical load, and the influence of the nodal deviation on the reliability performance of the optimized structure is performed by analyzing changes in the structural response’s probability density function (PDF). The elastic modulus, yield strength, and nodal deviation of the material were selected as the basic random variables, and the PDF of the structural response was calculated using the probability density evolution method. In the case of considering and ignoring the nodal deviation, respectively, the PDF of the maximum displacement response of the structure under the same iteration step is calculated and compared. The results indicate that compared with the initial structure, the reliability performance of the optimized structure is significantly less sensitive to node deviations.
Shubhashree Das,1 Bhabani Sankar Satapathy,2 Gurudutta Pattnaik,1 Sovan Pattanaik,3 Yahya Alhamhoom,4 Mohamed Rahamathulla,4 Mohammed Muqtader Ahmed,5 Ismail Pasha6 1Department of Pharmaceutics, School of Pharmacy and Life Sciences, Centurion University of Technology and Management, Odisha, India; 2Department of Pharmaceutics, GITAM School of Pharmacy, GITAM Deemed to Be University, Hyderabad Campus, Telangana, India; 3Department of Pharmaceutical Chemistry, School of Pharmaceutical Sciences, Siksha O Anusandhan Deemed to be University, Bhubaneswar, Odisha, India; 4Department of Pharmaceutics, College of Pharmacy, King Khalid University, Al Faraa, Abha, 62223, Saudi Arabia; 5Department of Pharmaceutics, College of Pharmacy, Prince Sattam bin Abdul Aziz University, Al Kharj, 11942, Saudi Arabia; 6Department of Pharmacology, Orotta College of Medicine and Health Science, Asmara, EritreaCorrespondence: Gurudutta Pattnaik, School of Pharmacy and Life Sciences, Centurion University of Technology and Management, Odisha, India, Email gurudutta.pattnaik@cutm.ac.in Ismail Pasha, Department of Pharmacology, Orotta college of medicine and Health Science, Asmara, Eritrea, Email ismail.orotta@gmail.comBackground: Breast cancer remains a leading cause of cancer-related mortality in women globally. The main purpose of the research to develop, optimise and characterise a trastuzumab (TZ)-functionalized nanolipid carrier (NCs) encapsulating capecitabine, as a targeted strategy to breast cancer cells, to enhance therapeutic efficacy and reduce the severe side effects associated with conventional chemotherapy.Methods: Capecitabine encapsulated NCs (CBNCs) were prepared by thin-film hydration technique, optimized by Box-Behnken design. The optimized formulation CBNCs were subsequently conjugated with TZ by using EDC-NHS chemistry. The prepared formulations of NCs were evaluated by FTIR, DSC, XRD, FESEM, TEM, AFM, drug loading, entrapment efficiency, average particle size, PDI, zeta potential, in vitro drug release. The successful surface conjugation of TZ was tested by BCA assay and SDS-PAGE analysis. In vitro targeting efficiency and cytotoxicity initially tested in MCF-7 cells (HER2-low expressing) and subsequently validated in SKBR3 cells (HER2-overexpressing) to confirm receptor-mediated uptake and specificity.Results: Optimized CBNCs were found spherical, nanosized (194.6 nm), with a zeta potential − 25.55 mV for CBNCs, which increased to – 57.76 mV upon TZ conjugation. The formulation showed 8.5% drug loading capacity and 84.26% drug release over 72 h. FTIR and DSC showed compatibility of drug and lipid components with no major shifting in characteristic peaks. TEM and AFM confirmed formation of stable, spherical discrete nanostructures. TZ conjugation showed minor alternation in average size/surface charge/morphology/texture. Successful TZ conjugation onto CBNCs was confirmed by BCA assay and SDS-PAGE. Fluorescence microscopy confirmed successful cellular internalization. MTT assay on SKBR3 cells demonstrated significantly higher cytotoxicity for TZ-CBNCs compared to CBNCs and free drug, thereby validating the HER2-specific targeting effect beyond preliminary results obtained in MCF-7 cells.Conclusion: In view of the desired physicochemical properties, controlled drug release, and in vitro anticancer effectiveness, further in vivo investigations should be prioritized to validate its clinical application in HER2-positive breast cancer treatment. Nonetheless, the use of HER2-low MCF-7 cells in early assays highlights the importance of complementary validation in HER2-overexpressing models, as addressed by SKBR3 testing in this study. Keywords: nanolipid carrier, trastuzumab, capecitabine, breast cancer, MTT assay
Masoud Gazizadeh, Masoumeh Foroutan Koudehi, Hossein Fasihi
et al.
In this work, an innovative ratiometric sensing platform was developed for the determination of methotrexate (MTX), an antifolate drug, a chemotherapy agent, and an immune system suppressant based on blue emission graphene quantum dots/Rhodamine B doped gold nanostars (B-GQDs/Au NSt-RB). The developed sensor was a dual-emission fluorescent probe with two major emission peaks at 440 nm (B-GQDs) and 580 nm (Au NSt-RB) by exciting at 330 nm. Based on the inhibiting effect of MTX on the system's fluorescence density, the stable ratiometric fluorescent probe was used for the rapid determination of MTX in aquatic solutions and spiked human serum samples. The results indicated good linear correlations over the logarithmic concentration range of 0.3 nM–50.0 μM. In addition, B-GQDs/Au NSt-RB can further realize highly sensitive detection of MTX with a low LOD value of 2.28 × 10−10 M. The RSD% values obtained for the intra-day and inter-day precision were 0.63–3.86 %. With recoveries of 98.2–100.1 % and 98.7–100.5 %, respectively. The short-term temperature and freeze-thaw tests confirmed the higher stability of the developed sensor. In addition, the calculated recoveries for MTX recognition in real samples were in the range of 98–102 %. These findings suggested the excellent potential of the ratiometric fluorescence B-GQDs/Au NSt-RB sensor for detecting MTX in real plasma samples.
Claudia Riccardi, Antonella Campanella, Daniela Montesarchio
et al.
Ruthenium(III) complexes are very promising candidates as metal-based anticancer drugs, and several studies have supported the likely role of human serum proteins in the transport and selective delivery of Ru(III)-based compounds to tumor cells. Herein, the anticancer nanosystem composed of an amphiphilic nucleolipid incorporating a Ru(III) complex, which we named DoHuRu, embedded into the biocompatible cationic lipid DOTAP, was investigated as to its interaction with two human serum proteins thought to be involved in the mechanism of action of Ru(III)-based anticancer drugs, i.e., human serum albumin (HSA) and human transferrin (hTf). This nanosystem was studied in comparison with the simple Ru(III) complex named AziRu, a low molecular weight metal complex previously designed as an analogue of NAMI-A, decorated with the same ruthenium ligands as DoHuRu but devoid of the nucleolipid scaffold and not inserted in liposomal formulations. For this study, different spectroscopic techniques, i.e., Fluorescence Spectroscopy and Circular Dichroism (CD), were exploited, showing that DoHuRu/DOTAP liposomes can interact with both serum proteins without affecting their secondary structures.
A novel Hydrodynamic Cavitation-Assisted Oxygen Plasma (HCAOP) process, which employs a venturi tube and oxygen injection, has been developed for enhancing the production and utilization of hydroxyl radicals (·OH) in the degradation of organic pollutants. This study has systematically investigated the fluid characteristics and discharge properties of the gas–liquid two-phase body in the venturi tube. The hydraulic cavitation two-phase body discharge is initiated by the bridging of the cavitation cloud between the electrodes. The discharge mode transitions from diffuse to spark to corona as the oxygen flow rate increases. The spark discharge has the highest current and discharge energy. Excessive oxygen results in the change of the flow from bubbly to annular and a subsequent decrease in discharge energy. The effects of cavitation intensity, oxygen flow rate, and power polarity on discharge characteristics and ·OH production were evaluated using terephthalic acid as a fluorescent probe. It was found that injecting 3 standard liter per minute (SLPM) of oxygen increased the ·OH yield by 6 times with only 1.2 times increase in power, whereas<0.5 SLPM of oxygen did not improve the ·OH yield due to lower breakdown voltage. Negative polarity voltage increased the breakdown voltage and ·OH yield due to asymmetric density and pressure distribution in the throat tube. This polarity effect was explained by numerical simulation. Using indigo carmine (E132) as a model pollutant, the HCAOP process degraded 20 mg/L of dye in 5 L water within 2 min following a first-order reaction. The lowest electric energy per order (EEO) was 0.26 (kWh/m3/order). The HCAOP process is a highly efficient flow-type advanced oxidation process with potential industrial applications.
Petros Petrounias, Panagiota P. Giannakopoulou, Aikaterini Rogkala
et al.
This study was based on the reduction of the extraction of natural resources and, at the same time, was focused on the use of by-products and various wastes in construction applications by following the principles of circular economy. Sterile natural rocks (limestones, basalts), industrial by-products (slags), hotel construction wastes (bathroom wastes) and electronic wastes (e-wastes) were tested for pervious concrete aggregates. For this reason, ten concrete specimens were prepared and tested petrographically, structurally, and physically. The physical properties of the tested raw materials directly depended on their petrographic characteristics and played crucial role for the permeability of the produced concrete specimens, for their mechanical behavior, and for the freeze–thaw test results. Generally, from this study, strong encouraging results were achieved as concrete made by variable wastes and by-products can be compatible for concrete production as they show similar performance both in the mechanical strength test and in the freeze–thaw test with those made by natural aggregates. Another goal of this study was to recommend to other researchers the extended use of by-products, construction wastes, and e-wastes as concrete aggregates for producing eco-friendly constructions.
Solar interfacial evaporation, featured by high energy transfer efficiency, low cost, and environmental compatibility, has been widely regarded as a promising technology for solar desalination. However, the interplay between energy transfer and water transport in the same channels suggests that the tradeoff between high efficiency and long-term stability inherently exists in conventional photothermal nanomaterials. We summarize state-of-the-art research on various anti-salt clogging photothermal microstructures as long-term stable interfacial solar evaporators for solar desalination. The review starts with an overview of the current status and the fundamental limit of photothermal materials for solar desalination. Four representative strategies are analyzed in detail with the most recent experimental demonstrations, including fluid convection enhancement, surface wettability engineering, energy-mass-path decoupling, and surface chemistry engineering. Finally, this article focuses on the challenges in anti-salt clogging solar interfacial evaporators and potential point-of-use applications in the future.
Valeria Nardelli, Valeria D’Amico, Mariateresa Ingegno
et al.
The evaluation of cereal-based product contamination by pesticide residues is a topic of worldwide importance, and reliable analytical methods for official check analyses and monitoring studies are required for multi-residue analysis at trace levels. In this work, a validated multi-residual analytical method by gas-chromatography and tandem mass spectrometry coupled with a rapid QuEChERS procedure was used for the determination of 37 pesticides (pyrethroids, organophosphorus and organochlorine compounds) in 209 commercially available samples of cereals and 11 legumes, placed on the Italian market in 2018 and 2019, coming from different regions of Italy, eastern Europe, and some non-European countries. No pesticide traces were observed in the analyzed legume samples. A total of 18 cereal samples were found to be contaminated by at least one pesticide, with a concentration level higher than the corresponding quantification limit, but never exceeding the maximum level fixed in the European Regulations. This work is the first part of a surveillance study for pesticide control in food samples.
Tomoaki Mori, Kosuke Takenaka, Fumiya Domoto
et al.
Abstract Objective Tomato yellow leaf curl virus (TYLCV) is one of the pathogens severely damaging tomato crops. Therefore, methods to treat or prevent TYLCV infection need to be developed. For this purpose, a method to conveniently and quickly assess infection of tomatoes by TYLCV is desired. In the present study, we established a quick method to evaluate TYLCV infection using cotyledons of Micro-Tom, a miniature tomato cultivar. Results First, we constructed a binary plasmid harboring 1.5 copies of the TYLCV genome and transformed Agrobacterium with the plasmid. By injecting agroinoculum from the resulting transformant into the branches of Micro-Tom, we confirmed the susceptibility of Micro-Tom to TYLCV. To shorten the evaluation process of TYLCV infection further, we agroinoculated cotyledons of Micro-Tom 10 days after sowing seeds. We consistently observed typical symptoms of TYLCV infection on true leaves 10 days after agroinoculation. Molecular analysis detected TYLCV progeny DNA in all leaves demonstrating symptoms 6 days after agroinoculation. Therefore, our new protocol enabled assessment of TYLCV infection within 20 days after sowing seeds. Thus, agroinoculation of Micro-Tom cotyledons will accelerate the process of screening TYLCV-resistant Micro-Toms and enable screening of larger numbers of plants more quickly, contributing to the development of TYLCV-resistant tomatoes.
Raphaël de Wijn, Oliver Hennig, Jennifer Roche
et al.
Determining optimal conditions for the production of well diffracting crystals is a key step in every biocrystallography project. Here, a microfluidic device is described that enables the production of crystals by counter-diffusion and their direct on-chip analysis by serial crystallography at room temperature. Nine `non-model' and diverse biomacromolecules, including seven soluble proteins, a membrane protein and an RNA duplex, were crystallized and treated on-chip with a variety of standard techniques including micro-seeding, crystal soaking with ligands and crystal detection by fluorescence. Furthermore, the crystal structures of four proteins and an RNA were determined based on serial data collected on four synchrotron beamlines, demonstrating the general applicability of this multipurpose chip concept.
The main objective of this work was primary screening and isolation of lipase-producing microorganisms from oil-mill waste. For the screening of fungal strains with lipolytic activity, we employed a sensitive agar plate method, using a medium supplemented with CaCl2 and Tween 80. Another Tributyrin lipase activity was detected from clearing zones due to the hydrolysis of the triacylglycerols. The evolution of biomass and enzyme production has been assayed. A quantitative analysis of lipase activity was performed by the titration method using olive oil as a substrate supplemented with glucose or Tween 80. We have isolated some lipolytic strains from oil-mill effluent. Three of them were found to be excellent lipase producers that were identified as Penicillium sp, Aspergillus fumigatus and Aspergillus terreus. Lipolytic activity and biomass were enhanced in the medium supplemented by glucose. Tween 80 is also considered as a best inducer at the concentration of 1 %. In this condition, these isolates showed maximum lipase production within 24 h; achieved (3.91 IU‧mL-1 ± 0.12) for Penicillium sp.
The first stereoselective synthesis of lippidulcines A, B and C has been accomplished starting from (+)-hernandulcin, which has been prepared on a multigram scale. The previously assigned absolute configurations have been confirmed. The key steps of this synthesis are based on a modified version of the Kornblum–DeLaMare rearrangement, and on a highly regioselective and stereoselective ketone reduction with the MeCBS reagent. The taste evaluations indicate that none of these sesquiterpenes are sweet, instead the lippidulcine A is a cooling agent with a mint after taste.
Disposable screen-printed nickel/carbon composites on indium tin oxide (ITO) electrodes (DSPNCE) were developed for the detection of glucose without enzymes. The DSPNCE were prepared by screen-printing the ITO substrate with a 50 wt% nickel/carbon composite, followed by curing at 400 °C for 30 min. The redox couple of Ni(OH)2/NiOOH was deposited on the surface of the electrodes via cyclic voltammetry (CV), scanning from 0–1.5 V for 30 cycles in 0.1 M NaOH solution. The DSPNCE were characterized by field-emission scanning electron microscopy (FE-SEM), X-ray photoelectron spectroscopy (XPS), and electrochemical methods. The resulting electrical currents, measured by CV and chronoamperometry at 0.65 V vs. Ag/AgCl, showed a good linear response with glucose concentrations from 1.0–10 mM. Also, the prepared electrodes showed no interference from common physiologic interferents such as uric acid (UA) or ascorbic acid (AA). Therefore, this approach allowed the development of a simple, disposable glucose biosensor.
Rachel A. Lundeen, Elisabeth M.-L. Janssen, Chiheng Chu
et al.
Amino acids, peptides and proteins are central building blocks of life and of key importance in the biogeochemistry of aquatic ecosystems. In sunlit surface waters, amino acid-based molecules at different levels of structural organization are susceptible to transformation by both direct
photochemical reactions and indirect processes caused by photochemically produced reactive oxygen species (e.g. hydroxyl radical or singlet oxygen). Photochemical transformation processes can thereby affect the availability of these crucial nutrient sources in aquatic ecosystems, inhibit the
function of microbial extracellular enzymes, or even promote the degradation of amino acid-based pollutant molecules. In this article, the environmental photochemistry of amino acids, peptides and proteins in aquatic systems is reviewed.