jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sławomir Kula | Paweł Kalarus | Łukasz Kaźmierski | Anna Biernasiuk | Przemysław Krawczyk
Source: Molecules (article, 2024-10-04)
Field: Chemistry — Organic Chemistry

The Influence of the Functional Group on the Physicochemical and Biological Properties of New Phenanthro[9,10-d]-Imidazole Derivatives The search for safe, cheap, and repeatable diagnostic methods is a fundamental research goal. Currently, great hope is placed on fluorescence imaging. However, the development of this method mainly depends on efficient fluorescent probes. Designing and obtaining new probes with potential applications in fluorescence imaging is very difficult because compounds of this type must meet several requirements related to their properties. Therefore, this article attempted to obtain and study new phenanthro[9,10-d]-imidazole derivatives (PK1-PK3) with potential application as fluorescent probes for fluorescence imaging. The main goal of the work was to assess the effect of two functional groups (such as the formyl group (PK2) and rhodanine-3-acetic acid (PK3)) on selected physicochemical properties and possibilities of practical application of the considered compounds. The conducted studies proved that the influence of the functional group is significant, as it causes a bathochromic shift in both absorption and emission results (by the order PK1 < PK2 < PK3). Moreover, all compounds could stain live cells cultured in vitro. The staining efficiency was not affected by the cell line, thanks to which we obtained the correct staining of both mouse and human cell lines. PK3 was the most attractive of the tested compounds due to its staining potential of live cells and retention after fixation. Our results also showed some antibacterial and antifungal activity of the newly synthesized compounds (PK1-PK3). Among them, PK3 showed the highest antimicrobial effect, especially against Gram-positive bacteria. Fluorescence ; Bathochromic shift ; Imidazole ; Chemistry ; In vitro ; Staining ; Combinatorial chemistry ; Biochemistry ; Biology Synthesis and Biological Evaluation ; Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents
Authors: Mustapha Sulaiman | Ma’aruf Abdulmumin Muhammad | Aminu Shehu Sulaiman | Amina Lawan Abubakar | Ritu Sharma | Abubakar Musa Shuaibu | Raksha Tiwari | Ibrahim Tasi’u Mustapha
Source: GSC Biological and Pharmaceutical Sciences (article, 2024-07-30)
Field: Materials Science — Materials Chemistry

Antimicrobial potential and characterization of silver nanoparticles synthesized from Ocimum sanctum extract The growing resistance of microbes to conventional antibiotics and the environmental impact of chemical synthesis methods highlight the urgent need for effective and sustainable antimicrobial agents. In this study, we address these challenges by synthesizing silver nanoparticles (AgNPs) using Ocimum sanctum leaf extract, a green and efficient method. We confirmed AgNPs synthesis through UV-vis spectroscopy, observing a Surface Plasmon Resonance (SPR) peak centered at 420 nm. X-ray Diffraction (XRD) analysis showed intense peaks at 37.81°, 45.01°, 63.91°, and 78.0°, corresponding to Bragg's reflections at 111, 200, 220, and 311, respectively, with an average particle size of approximately 18 nm calculated using Scherrer's formula. The reduction of Ag+ was monitored using Atomic Absorption Spectroscopy (AAS), which revealed a rapid decrease from 2.73 ppm to 0.023 ppm within four minutes, driven by the active reducing agents in the O. sanctum extract. The Scanning Electron Microscope (SEM) image confirmed the spherical shape of the AgNPs, with an average size of 23.82 ± 4.17 nm. Fourier Transform Infrared (FTIR) spectroscopy identified absorption peaks at 1635 cm⁻¹ and 3430 cm⁻¹, associated with the amide I bond of proteins and OH stretching in alcohols and phenolic compounds, respectively. The synthesized AgNPs exhibited significant antimicrobial activity, demonstrated by a dose-dependent inhibitory effect against bacterial strains. The inhibition zone measured 6 mm at the lowest concentration of 5 µg/L and increased progressively to 14 mm at the highest concentration of 25 µg/L, indicating strong antimicrobial potential even at low dosages. Silver nanoparticle ; Nuclear chemistry ; Fourier transform infrared spectroscopy ; Antimicrobial ; Chemistry ; Surface plasmon resonance ; Scanning electron microscope ; Absorption (acoustics) ; Absorption spectroscopy ; Spectroscopy ; Infrared spectroscopy ; Nanoparticle ; Analytical Chemistry (journal) ; Materials science ; Chromatography ; Nanotechnology ; Organic chemistry ; Chemical engineering Nanoparticles: synthesis and applications ; Phytochemicals and Medicinal Plants ; Essential Oils and Antimicrobial Activity
Authors: Omojola Awogbemi | Ayodele Salami Lawal | Emmanuel Ilesanmi Adeyeye
Source: Discover Food (article, 2024-10-18)
Field: Chemistry — Organic Chemistry

Effects of frying and food items on the physicochemical properties of palm oil obtained from Nigeria The consumption of palm oil has particularly increased in Nigeria due to increased population, lifestyle changes, and its health benefits. The conversion and recycling of the ever-growing food waste from household and commercial is one of the known cost-effective and sustainable management strategies. This study investigates the effect of processing on the physicochemical properties of palm oil. Neat palm oil (NPO) and waste palm oil (WPO) samples, derived from frying four different Nigerian food items, were analyzed to determine changes in their physicochemical properties. The outcome of the investigation reveals that higher temperature during frying and contamination from different food items weakens the molecular structure of the palm oil thereby reducing the quality and stability of the samples which is expressed by the differences in their physicochemical properties. The density, peroxide value, and carbon, hydrogen, and oxygen (CHO) values of NPO were 886 kg/m3, 9.473 meqO2/kg, and 39.233% while that of the WPO samples vary between 3.989–4.692 kg/m3, 10.858–15.362 meqO2/kg, and 52.346–58.468%, for density, peroxide value, and CHO, respectively. The result of the descriptive statistics shows that in the 1 series, the mean ± standard deviation (SD) [coefficient of variation (CV%)] is 119.76 ± 263.87 (220.33%). Both the SD and CV% are greater than the mean; this is due to the heterogeneous nature of the parameter values in the samples. When subjected to inferential statistical analysis, the results show that the error of prediction of relationship in NPO sample versus WPO samples is just 5.290% whereas the reduction in the error is 94.71%. More collaborative investigations are needed to determine the ease of conversion to biodiesel and the properties of biodiesel produced from WPO used to fry different Nigerian food items. Palm oil ; Palm ; Food science ; Environmental science ; Agricultural engineering ; Biotechnology ; Chemistry ; Biology ; Engineering Edible Oils Quality and Analysis ; Biodiesel Production and Applications ; Food Chemistry and Fat Analysis
Authors: Volha Vetokhina | N. Nepomniashchaia | Esther de Prado | O. Pacherová | T. Kocourek | Sivagnana Sundaram Anandakrishnan | Yang Bai | A. Dejneka | M. Tyunina
Source: Materials Advances (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Tuning optical absorption in perovskite (K,Na)NbO<sub>3</sub> ferroelectrics The ability to tailor the electronic band structure and optical absorption by appropriate cationic substitution in perovskite oxide ferroelectrics is essential for many advanced electronic and optoelectronic applications of these materials. Here, we explored weak (Ba,Ni)-doping for reducing optical bandgaps in (K,Na)NbO<sub>3</sub> ferroelectric films and ceramics. The optical absorption in the broad spectral range of (0.7-8.8) eV was investigated in polycrystalline doped, pure, and oxygen deficient films, in doped epitaxial films grown on different substrates, and in doped ceramics. By comparing optical properties of all films and ceramics, it was established that 1-2 at% of cationic substitutions or up to 10 at % of oxygen vacancies have no detectable effect on the direct (∼4.5 eV) and indirect (∼3.9 eV) gaps. Concurrently, substantial sub-gap absorption was revealed and ascribed to structural band tailing in epitaxial films and ceramics. It was suggested that owing to fundamental strain-property couplings in perovskite oxide ferroelectrics, inhomogeneities of lattice strain can lead to increased sub-gap absorption. The uncovered structurally induced sub-gap optical absorption can be relevant for other ferroelectric ceramics and thin films as well as for related perovskite oxides. Perovskite (structure) ; Absorption (acoustics) ; Materials science ; Optoelectronics ; Optics ; Crystallography ; Physics ; Chemistry ; Composite material Ferroelectric and Piezoelectric Materials ; Microwave Dielectric Ceramics Synthesis ; Photorefractive and Nonlinear Optics
Authors: Yuchen Zhang | Weiling Huang | Yixin Liu
Source: Communications Materials (article, 2024-12-18)
Field: Materials Science — Materials Chemistry

Automated chain architecture screening for discovery of block copolymer assembly with graph enhanced self-consistent field theory The diverse chain architectures of block copolymers makes them important for exploring new self-assembly, but poses significant challenges for identifying the stability windows of desired mesophases within the vast parameter space. Here, we present an automated workflow for screening chain architectures to discover new self-assembly. Utilizing graph-enhanced self-consistent field theory complemented by a scattering-based identification strategy, our approach enables the automated computation of arbitrary chain architectures and their phase behavior. This framework successfully identifies stable windows for a novel PtS phase in AB-type block copolymer melts, with two distinct chain architectures emerging from the screening process. Our findings demonstrate the utility of this method in stabilizing desired self-assembly and exploring new mesophases. The flexibility of our approach allows for straightforward extension to multi-species and multi-component systems and further integration with metaheuristic optimization techniques to enhance its potential for materials design. Block copolymers have diverse chain architectures which self-assemble in many ways makes it difficult to identify the stability windows of the mesophases. Here, an automated workflow using graph-enhanced self-consistent field theory allows for computation of arbitrary chain architectures and their phase behavior. Copolymer ; Computer science ; Field (mathematics) ; Architecture ; Self-assembly ; Graph theory ; Block (permutation group theory) ; Nanotechnology ; Materials science ; Mathematics ; Combinatorics ; Geography ; Polymer Block Copolymer Self-Assembly ; Machine Learning in Materials Science ; Advanced Polymer Synthesis and Characterization
Authors: Qun Wan | B. Bennett
Source: Biology (review, 2024-10-22)
Field: Materials Science — Materials Chemistry

“Seeing Is Believing”: How Neutron Crystallography Informs Enzyme Mechanisms by Visualizing Unique Water Species Hydrogen is the lightest atom and composes approximately half of the atomic content in macromolecules, yet their location can only be inferred or predicted in most macromolecular structures. This is because hydrogen can rarely be directly observed by the most common structure determination techniques (such as X-ray crystallography and electron cryomicroscopy). However, knowledge of hydrogen atom positions, especially for enzymes, can reveal protonation states of titratable active site residues, hydrogen bonding patterns, and the orientation of water molecules. Though we know they are present, this vital layer of information, which can inform a myriad of biological processes, is frustratingly invisible to us. The good news is that, even at modest resolution, neutron crystallography (NC) can reveal this layer and has emerged this century as a powerful tool to elucidate enzyme catalytic mechanisms. Due to its strong and coherent scattering of neutrons, incorporation of deuterium into the protein crystal amplifies the power of NC. This is especially true when solvation and the specific participation of key water molecules are crucial for catalysis. Neutron data allow the modeling of all three atoms in water molecules and have even revealed previously unobserved and unique species such as hydronium (D<sub>3</sub>O<sup>+</sup>) and deuteroxide (OD<sup>-</sup>) ions as well as lone deuterons (D<sup>+</sup>). Herein, we briefly review why neutrons are ideal probes for identifying catalytically important water molecules and these unique water-like species, limitations in interpretation, and four vignettes of enzyme success stories from disparate research groups. One of these groups was that of Dr. Chris G. Dealwis, who died unexpectedly in 2022. As a memorial appreciation of his scientific career, we will also highlight his interest and contributions to the neutron crystallography field. As both the authors were mentored by Chris, we feel we have a unique perspective on his love of molecular structure and admiration for neutrons as a tool to query those structures. Biology ; Evolutionary biology ; Computational biology ; Zoology Enzyme Structure and Function ; Protein Structure and Dynamics ; Metabolomics and Mass Spectrometry Studies
Authors: Sanjay Kumar | Rahul Singh | Viyat Varun Upadhyay | Anuj Raturi | Manish Saraswat | Akhilesh Kumar Khan | Chandra Mohan
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Smart Nanomaterial for Environmental Remediation towards Sustainable Solutions for Water and Soil Pollution This research explores the transformative potential of nanomaterial developments in tending to water and soil contamination through economical natural remediation procedures. Three unmistakable nanomaterials, Nanoparticle A, Nanocomposite B, and Nanotube C, were synthesized and efficiently assessed for their adequacy in poison expulsion. In adsorption tests, Nanocomposite B showed remarkable lead expulsion capacity, outperforming Nanoparticle A and Nanotube C with values of 30 mg/g. Catalytic debasement tests illustrated Nanocomposite B’s predominant proficiency in corrupting phenol, accomplishing a noteworthy 68%, outflanking Nanotube C and Nanoparticle A. A comprehensive natural compatibility appraisal uncovered decreased ecotoxicity and cytotoxicity files for Nanocomposite B, situating it as a naturally inviting choice for remediation. Comparative investigations with related works exhibit the importance of fitting nanomaterial properties focused on poison expulsion. The promising results emphasize Nanocomposite B’s potential as a maintainable and multifunctional arrangement for water and soil remediation. This investigation contributes profitable insights to the developing field of nanotechnology-enabled natural administration, emphasizing the requirement for the capable sending of nanomaterials to attain long-term environmental and human well-being benefits. Environmental remediation ; Environmental science ; Pollution ; Environmental pollution ; Soil remediation ; Sustainable development ; Soil contamination ; Water pollution ; Groundwater remediation ; Environmental engineering ; Environmental planning ; Environmental protection ; Environmental chemistry ; Soil water ; Contamination ; Soil science ; Chemistry ; Ecology Nanoparticles: synthesis and applications ; Nanomaterials for catalytic reactions ; Graphene and Nanomaterials Applications
Authors: Induja Govindan | Annamalai Rama | Anjana A. Kailas | Srinivas Hebbar | Anup Naha
Source: Journal of Applied Pharmaceutical Science (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Transformative solidification techniques for self-emulsifying drug delivery and its foresight in modern-day drug delivery Self-emulsifying drug delivery systems (SEDDSs) represent a significant breakthrough in addressing bioavailability challenges by enhancing the solubilization of poorly water-soluble drugs, ensuring consistent formulation properties, and facilitating easy industrial scale-up. Despite their liquid form posing some limitations, these challenges can be effectively addressed by solidifying SEDDSs, offering numerous advantages. The solidification of SEDDS has opened avenues for overcoming limitations associated with liquid formulations. Different approaches to solidification of SEDDS have been investigated to overcome the practical limitations of liquid formulations. Each method offers a plethora of benefits such as improved physiochemical stability, extended gastric residence time, controlled release of the drug, enhanced bioavailability, ease of handling, dose accuracy, and so on. While limitations persist, ongoing research is paving the path for the commercialization of solid SEDDS formulations with enhanced therapeutic effects. In light of previous publications, the current review paper makes an effort to give a comprehensive account of the most recent advancements in solid SEDDSs technology, with a focus on the formulation aspects of various types of novel solid self-emulsifying dosage forms for oral and nonoral drug delivery. Futures studies ; Transformative learning ; Drug delivery ; Drug ; Nanotechnology ; Medicine ; Pharmacology ; Psychology ; Materials science ; Computer science ; Developmental psychology ; Artificial intelligence Crystallization and Solubility Studies ; Freezing and Crystallization Processes
Authors: Jiayu Xu | Sheng Ye | Fenghui Guan
Source: Scientific Reports (article, 2024-10-25)
Field: Materials Science — Materials Chemistry

A computational strategy to improve the activity of tyrosine phenol-lyase for the synthesis of L-DOPA Enzymes with high catalytic activity and stability are essential for industrial production, yet most natural enzymes do not meet these requirements. Therefore, efficient strategies for enzyme engineering are crucial. In this study, we developed a cost-effective computational design strategy to enhance the activity of tyrosine phenol-lyase (TPL) for the production of L-DOPA. By integrating structural analysis with computational design, and guided by our understanding of conformational flexibility of TPL, we identified a region where enhanced stability is most likely to facilitate enzyme activity. We screened stabilizing mutations by Cartesian_ddg in Rosetta. After identifying single stabilizing mutations, we grouped the nearby positions harboring multiple stabilizing mutations and calculated the energy of combinatorial variants. We found two promising groups where most variants exhibited lower calculated energy than the wild-type. Experimental validation showed five variants in these groups exhibit increased activity, with the two best variants showing catalytic activity enhancements of 1.8-fold and 1.6-fold compared to the wild-type enzyme. Phenol ; Tyrosine ; Biochemistry ; Chemistry ; Computer science ; Computational biology ; Bioinformatics ; Biology ; Organic chemistry Enzyme Structure and Function ; Pharmacological Effects of Natural Compounds ; Microbial Metabolism and Applications
Authors: Revvan Rifada Pradiza | Salahuddin Junus | Mochamad Asrofi | R.A. Ilyas
Source: Journal of Fibers and Polymer Composites (article, 2024-12-03)
Field: Materials Science — Polymers and Plastics

Moisture Characteristics of Biocomposites from PVA/Cassava Starch Reinforced by Lemon Peel Fiber This study reports the moisture absorption and surface morphological characteristics of Polyvinyl Alcohol (PVA) and cassava starch biocomposite with lemon peel fiber as reinforcement. Biocomposite is produced by film casting method. The addition of lemon peel fiber decreases moisture absorption properties. The lowest moisture absorption is 53,37 % for PVA/Cassava starch with 4% lemon peel fiber. This result is much lower than PVA and PVA/starch. Good adhesion of interfacial bonding and the compact structure of the biocomposite thus reduce the moisture absorption. From these results, the created biocomposite can serve as an environmentally friendly alternative. Starch ; Moisture ; Fiber ; Lemon juice ; Materials science ; Composite material ; Pulp and paper industry ; Food science ; Chemistry ; Engineering ; Sugar Natural Fiber Reinforced Composites
Authors: A.F. Manchón-Gordón | S. Molina-Molina | Antonio Perejón | A. Alcalde-Conejo | Pedro E. Sánchez‐Jiménez | Luis A. Pérez‐Maqueda
Source: Ceramics International (article, 2024-04-20)
Field: Materials Science — Ceramics and Composites

Expanding the scope of multiphase-flash sintering: Multi-dogbone configurations and reactive processes Sintering ; Flash (photography) ; Materials science ; Cubic zirconia ; Yttria-stabilized zirconia ; Work (physics) ; Flash evaporation ; Scope (computer science) ; Nuclear engineering ; Mineralogy ; Metallurgy ; Thermodynamics ; Computer science ; Optics ; Geology ; Ceramic Advanced ceramic materials synthesis ; Ferroelectric and Piezoelectric Materials ; Microwave Dielectric Ceramics Synthesis
Authors: Saik Safia Kousar | Rozette Hasse | Arnab Mukherjee | K. S. Mukunthan
Source: Journal of Applied Pharmaceutical Science (review, 2024-01-01)
Field: Materials Science — Biomaterials

Biomaterials at the forefront: A comprehensive review of patented biomedical applications Over the years, biomaterials have played a crucial role in mitigating the socio-economic burden of healthcare by significantly enhancing the diagnosis and treatment of injuries and diseases. Through collaborative innovations, newly developed biomaterials have not only contributed to saving lives and alleviating suffering but have also improved the overall quality of life. The burgeoning biomaterials market witnessed considerable expansion over the past decade owing to escalating demands for medical implants, increased prevalence of diseases among the geriatric population, and a rise in cosmetic and plastic surgeries. This growth trajectory indicates substantial potential for further expansion in the forthcoming years. Consequently, there has been a surge in requests for research and development of novel biomaterials for biomedical applications from governmental entities, academic institutions, and private enterprises, leading to a significant rise in the number of biomaterial patents issued annually. This study presents a comprehensive review of the escalating interest in novel biomaterial patents within the biomedical domain over the last decade, which has promoted stupendous technological advancements in orthopaedics, dentistry, ophthalmology, and disease treatment. The promising outcomes of biomaterial-based research in the biomedical field pave the way for the emergence of smart biomaterials engineered through 3D and 4D printing technologies, capable of cell culturing, growth factor integration, and accurate emulation of complex body geometries. The future of biomaterials holds immense potential for transformative contributions to biomedical science and healthcare practice. Nanotechnology ; Engineering ; Materials science Electrospun Nanofibers in Biomedical Applications