bluuebunny/crossref_metadata_2025 huggingface dataset:
A Core Structure Candidate for Small Molecule Acceptors: Synthesis and DFT Study of Furan Substituted 1,2,4‐Triazole Derivatives
Authors: Ekti Sultan Funda , Akış Merve , Öner Uğur
Published: July 2023

This study is based on the design, synthesis, and investigation of the physical and chemical properties of furan‐substituted new conjugated organic compounds containing 1,2,4‐triazole core unit. The structures of the synthesized compounds were elucidated by 1H NMR, 13C NMR, and HRMS spectroscopic techniques. The behavior of these compounds in different solvents under UV excitation was investigated. Experimental and computational results were evaluated by examining these behaviors with DFT method. The results show that M1−M6 compounds can be used as a new acceptor core structure for organic electronic devices. By doping these compounds with conjugated or chromophore groups, promising compounds with a low HOMO‐LUMO band gap in light technology can be designed and synthesized.
An Amperometric Acetylcholinesterase Biosensor Based on Polyvinyl‐Alcohol‐Capped Silver Nanoparticles (AgNPs@PVA) for Detection of Organophosphate Pesticides
Authors: Sarkar Dhruba Jyoti , Goswami Saswata , Sahu Swarupananda , Behera Bijay Kumar , Parida Pranaya , Das Shyamal Chandra Sukla , Das Basanta Kumar , Sarkar Partha , Pradhan Debabrata , Mukherjee Subhankar , Pal Souvik , Bansal Vipul
Published: July 2023

In the present study polyvinyl alcohol (PVA) capped AgNPs (AgNPs@PVA) were used as nanocarrier for fabrication of an acetylcholinesterase (AChE) biosensor for organophosphate (OP) pesticide detection. AChE enzyme was immobilized via glutaraldehyde on drop casted AgNPs@PVA layer on glassy carbon electrode (GCE) for fabrication of the electrochemical biosensor. Through differential pulse voltammetry (DPV) the biosensor measured peak current at 0.6 V generated by AChE mediated hydrolysis of acetylthiocholine (ATCl) to thiocholine and its subsequent oxidation to dimer. By hindering AChE hydrolysis activity of the sensor probe by a model OP pesticide, malathion, the pesticide biosensor was developed as the inhibition effect was found to be proportional to the concentration of malathion. The fabricated biosensor exhibits linearity at range of 0.01 to 1 ng/mL of malathion at optimal conditions with detection limit (LOD) of 2.6 pg/mL. The fabricated AChE biosensor showed good selectivity for OP pesticides and exhibited good efficiency in real sample analysis.
Titania Nanoparticle Catalysed N‐Alkylation of Amines by Hydrogen Auto‐Transfer Mechanisms
Authors: Krishnan Kala , Samaraj Elavarasan , Sanjeev Gupta , Bhat Venugopal T. , Manickam Sasidharan , Parasuraman Selvam , Thanikachalam Pushpa Malini
Published: July 2023

Unlike well‐defined homogenous metal complex catalysts, no distinct heterogeneous catalysts are available for hydrogen auto‐transfer or borrowing hydrogen methodologies. Alternatively, a variety of noble metals, base metals, and bimetallic systems supported on various metal oxides are scrutinized for this purpose, mainly by modulating the ability of metals and supports in a multistep reaction. Herein, we demonstrate that pristine defect‐induced titania nanoparticle catalyst is an efficient and recyclable heterogeneous catalyst for the preparation of N‐alkylated products (>90 %) in the absence of expensive hydrogen source, costly ligands, additives, or costly metals under greener conditions. Furthermore, the nano‐sized titania catalyst tolerates functional groups with high yields. In addition, the ‐alkylation of aniline affords the corresponding alkylated products in d yields with long aliphatic alcohols. Finally, the results of the control tests show that a process of Hydrogen Auto transfer is responsible for carrying out the reaction.
Role of pH in the Hydrothermal Synthesis of TiO2 Nanorod Photocatalysts
Authors: Baqaei Ali , Sabbagh Alvani Ali Asghar , Sameie Hassan , Rosei Federico
Published: July 2023

We report the influence of pH on the hydrothermal growth of TiO2 nanostructures, observing variations in photocatalytic activity. Using comprehensive characterization techniques, we find that nanorod growth significantly depends on the synthesis conditions and that TiO2 mainly crystallizes in the rutile phase. A red shift in the absorption edge towards the visible region was observed by changing the initial HCl : H2O molar ratio, resulting in a tangible shift in the energy band gap from 3.54 eV to 2.95 eV. The highest photocatalytic degradation efficiency of methylene blue in aqueous solution under UV irradiation was achieved with an initial HCl : H2O molar ratio of 1 : 1 (86.5 % after 210 min). In parallel to the experimental results, the crystal structure, optical and electronic structure of the rutile TiO2 system and subsequently their influence on the photocatalytic activity were modeled using density functional theory calculations. The photocatalytic enhancement is attributed to higher density of states and expanded energy bands around the Fermi level, leading to a prolonged lifetime of photoinduced charge carriers and the higher charge transfer which is also measured by electrochemical impedance spectroscopy. Our results are promising towards the judicious design and synthesis of TiO2‐based photocatalysts.
Eutectic Mixtures to Enhance the Solubility of Active Pharmaceutical Ingredients: Density Functional Theory and Infrared Spectroscopy Approaches
Authors: Singh Raman Anirudh Pratap , Jain Pallavi , Kumar Ajay , Singh Prashant , Kumari Kamlesh , Bahadur Indra , Mohammad Faruq , Kaushik Nagendra Kumar
Published: July 2023

The major issue with active pharmaceutical ingredients (APIs) is their slow dissolution rate and solubility. This makes them less likely to get into the body and less bioavailable. About 40 % of the drugs already on the market and 90 % being made have APIs that do not dissolve well in water. To deal with this problem, authors have designed eutectic mixture (EMs) of different drugs (danazol, griseofulvin, mefenamic acid, tolfenamic acid and tadalafil) with zinc chloride; studied their interaction and thermodynamic parameters using Density Functional Theory (DFT) computation. DFT calculations confirm an increase in the dipole moment of their EMs in comparison of APIs alone which increases the solubility. The change in Gibbs free energy of formation of EMs in the gaseous phase shows their feasibility ans stability.
Synthesis, α‐Glucosidase Inhibitory Activity, and Molecular Docking Studies of Tri(benzo)‐5‐azacrownophanes with a γ‐Piperidone Moiety
Authors: Nhung Dao T. , Tram Nguyen N. , Tam Pham T. T. , Alekseeva Kseniia A. , Khrustalev Victor N. , Hoang Dang T. , Duan Le. T. , Anh Le. T.
Published: July 2023

Multicomponent reactions (MCR) are power tools in modern organic synthesis. These reactions have many advantages over single component reactions, including saving time and chemicals. Moreover, compounds with complicated structures can be synthesized based on simple substrates and one‐step reactions, without the tedious work of separating intermediate compounds. Taking full advantage of this tool, over the past 10 years we have synthesized novel crown compounds with the successful introduction of different bioactive moieties into molecules. As part of our ongoing research, this study reports on the synthesis of a new type of crown ether based on a three component reaction of an aldehyde, a ketone, and ammonium acetate in dry solvent, at specific temperature. The structure of the new compounds was identified using physical‐chemical methods of analysis including IR, 1H & 13C NMR, HRMS and single‐X ray diffraction. The effects of the newly synthesized azacrown ethers on the enzyme α‐glucosidase were then explored and they were shown to be potential candidates in the search for new antidiabetic drugs. Among five tested compounds, two compounds are active again the enzyme α‐glucosidase and expressed IC50 values of 407.17±9.01 μM and 345.90±6.75 μM. Molecular docking studies were also performed to investigate the binding mode of the synthetic compounds to α‐glucosidase. Finally, ADMET parameters were assessed to investigate the relationship between structure and biological activities.
Synthesis of In : SnO2/La4NiS7 via Diethyldithiocarbamate‐Assisted Spin Coating: A Promising Route for High‐Performance Transparent Photoelectrochemical Energy Storage and Generation
Authors: Mahar Gul Mahwash , Shahzad Ahmad Khuram , Thomas Andrew Guy , A. A. Ibrahim
Published: July 2023

Constructing nanostructures that fully boost the performance of all metals while offering a positive inter‐particle effect among frameworks is an efficient approach for enhancing electrochemical effectiveness. Elongated In : SnO2/La4NiS7 structure is created using diethyl dithiocarbamate complex. Investigations were done on the material‘s surficial, crystallographical and electrochemical characters. The direct optical band gap as determined by UV‐visible analysis was 2.9 eV. X‐ray photoelectron spectroscopy presented La3d and Ni2p core level. Electrical investigations of the transparent photoactive electrode in a photoelectrochemical cell showed an exceptional specific capacity of 906 F ⋅ g−1 at 5 mV ⋅ s−1 under illumination. Transient chronoamperometric response of the photoelectrode presented 35.3 mA photocurrent generation. Greater photocurrents were achieved at all scan rates in the existence of light indicating that the exposure to light positively impacted the electrode's performance. Undoubtedly, this work proposed a beneficial photoelectrode that‘s applicable to systems that generate electricity from renewable sources.
Focusing on New Piperazinyl‐methyl‐3(2H)pyridazinone Based Derivatives: Design, Synthesis, Anticancer Activity and Computational Studies
Authors: Merde İrem Bozbey , Önel Gülce Taşkor , Akkoç Senem , Karaköy Zeynep , Türkmenoğlu Burçin
Published: July 2023

Heterocyclics containing pyridazinone and piperazine structures are potential anticancer agents in the treatment of cancer disease caused by increasing the number of abnormal cells disrupting body biochemistry. There is a need for the design of more biocompatible drugs for the treatment of cancer with minimal side effects. For this purpose, a series of piperazinyl‐methyl‐3(2H)pyridazinone based compounds were synthesized and their anticancer activities were studied in vitro and in silico. The chemical structures of all the new compounds 3 (a–k) were identified by spectral analysis. The new compounds were screened in human lung and colon cancer cell lines to learn about their cytotoxic effects. The importance of the structure activity relationship was seen in this study and the compounds containing methoxy groups on the phenyl ring (3 a, 3 b, 3 e–3 g) were found to have higher cytotoxic effects than those without. It was determined that one of these compounds (3 a) demonstrated significant cytotoxic effect against both cell lines for 72 h as in vitro. The geometry of the synthesized 3 a ligand was optimized using the hybrid B3LYP functional density functional theory (DFT). Molecular docking study of 3 a compound was performed against EGFR (PDB ID : 1M17) and VEGFR‐2 (PDB ID: 2RL5) molecular targets.
Porosint‐Supported PVDF Derivatives with Good Adsorption Performance and Recyclability for the Removal of Aqueous Heavy Metal Ions
Authors: Jin Kaihao , Lin Xing , Li Aiyuan , Wu Yinqiu , Zhang Jianfeng
Published: July 2023

Heavy metal ions in water can affect human health. Taking Pb2+ for an example, it can lead to kidney failure and tumor infection. Polyvinylidene fluoride (PVDF) has been widely used as filter membranes in wastewater treatment. This paper uses citric acid (CA) as the connecting arm to graft carboxymethyl chitosan (CMCS) onto PVDF and prepare a novel granular molecular sieve‐supported PVDF derivative (s‐PVDF‐CA‐CMCS). The structure was characterized and the adsorption capacity for heavy metal ions was investigated. The results indicate that s‐PVDF‐CA‐CMCS has good adsorption performance for aqueous heavy metal ions, especially for Pb2+, with a removal rate of 99.39 % and an adsorption capacity of 198.41 μg/g. The adsorption data fits the pseudo‐second‐order kinetic model (R2=0.9992), and the removal rate of Pb2+ was 78.48 % after 5 cycles of adsorptions, indicating that s‐PVDF‐CA‐CMCS may be potential applications for removing heavy metal ions in water treatment.
Epoxidation of Cis‐cyclooctene with Hydrogen Peroxide Catalyzed by Lindqvist Type Polyoxometalates
Authors: Avcı Özbek Hülya , Demirhan Funda
Published: July 2023

In our study, a method for the epoxidation of cis‐cyclooctene was researched using a series of Lindqvist type POMs Cp*2MoxW6−xO17 (x=0, 2, 4, 6) and [Cp*MoxW6−xO18]− (x=0, 1, 5, 6) as a catalyst in the presence of 30 % H2O2 as a green oxidant. This catalytic system containing polyoxometalates and H2O2 has applied the most succesful system in obtaining epoxide product with excellent yields for cis‐cyclooctene in acetonitrile at 55 °C. Maximum epoxidation efficiency of 99 % was observed under optimized conditions for Ph4P[Cp*MoW5O18] (2c).
On the Protonation and Deuteration of Pyrroles**
Authors: Hartmann Horst , Schönewerk Jens
Published: July 2023

Other than triarylamines, which are protonated by strong acids both at their N‐atom and aromatic rings, pyrrole and its N‐substituted derivatives were exclusively protonated at the carbon atoms of their heteroaromatic rings. Whereas with the strong trifluoromethane sulfonic acid (TFS) stable pyrrolium salts were obtained, with the weaker trifluoroacetic acid (TFA) oligomers are formed. E.g., from the N‐(tert‐butyl)pyrrole a dimeric compound could be unambiguously identified and structural characterised by means of 1H NMR measurements. Treatment of N‐aryl substituted pyrroles with deuterated TFS revealed an H/D exchange not only at the pyrrole rings but also at their aryl moieties even.
Synthesis and Evaluation of Quinazolin‐4(3H)‐one Derivatives as Multitarget Metabolic Enzyme Inhibitors: A Biochemistry‐Oriented Drug Design
Authors: Tokalı Feyzi Sinan , Taslimi Parham , Sadeghi Morteza , Şenol Halil
Published: July 2023

In this study, imines bearing quinazolin‐4(3H)‐one were synthesized and their inhibitory properties were investigated against some metabolic enzymes including Acetylcholinesterase (AChE), Butyrylcholinesterase (BChE), α‐Glycosidase (α‐Gly), and human Carbonic Anhydrase I–II (hCA I–II). All compounds had inhibitory strength with Ki values in the range of 38.55±4.08–159.05±10.68 nM and 41.04±6.73–177.12±8.06 nM against hCA I and hCA‐II, respectively in comparison to the standard acetazolamide (AZA) Ki=125.15±0.78 nM (for hCA‐I) and Ki=148.75±0.92 nM (for hCA‐II). The compounds showed potent inhibitory activity against α‐Gly enzyme with IC50 value 0.34–2.28 nM (standard inhibitor acarbose (ACR): 3.18 nM). Also, these analogs had potent inhibitory strength with Ki values in the range of 4.20±0.15–26.10±2.36 nM against AChE and 1.22±0.05–16.09±0.88 nM against BChE in comparison to the standard tacrine (TAC) Ki=37.62±6.86 nM (for AChE) and Ki=26.75±5.79 nM (for BChE). Additionally, the molecular docking and molecular dynamics simulation study was carried out for the determination of ligand‐enzyme interactions. The docking scores of the most active compound were calculated as −7.31, −7.59, −6.66, −6.93 and −7.11 kcal/mol for AChE, BChE, hCA I, hCA II, and α‐Gly, respectively.
Synthesis of Amidoxime‐modified Hollow Organic Porous Nanospheres for Efficient Uranium Adsorption from Aqueous Solution
Authors: Yang Han , Liu Jiakang , Wu Wenjin , Luo Yiqian , Mo Guanhuan , Huang Kun
Published: July 2023

Despite its disadvantages, nuclear power still has some advantages over traditional fossil fuels and could have a part to play in solving the current energy crisis. Among them, nuclear waste (mainly uranium and plutonium) is the inevitable product of the extensive development and application of nuclear power, and its recovery and storage technology are on the focus of scientific research. Herein, amidoxime‐modified hollow organic porous nanospheres (HOPNs‐AO) were prepared by co‐hyper‐crosslinking from polylactide‐b‐polystyrene (PLA‐b‐PS) diblock copolymer and benzeneacetonitrile based on the Scholl coupling reaction. Owing to the specific adsorption property of amidoxime groups for uranyl ions, the obtained HOPNs‐AO exhibited excellent adsorption capacity (qmax=519.5 mg ⋅ g−1), chemical stability, and selectivity for uranyl ions in an aqueous solution. In addition, HOPNs‐AO can still maintain more than 80 % adsorption capacity in the fifth cycle. The above results indicate that the successful design of this material provides a meaningful way for the recovery of uranium ions in aqueous solution.
Rational Synthesis of Monodisperse Hollow Mesoporous Silica Nanospheres for Selective Adsorption
Authors: Wang Ruyi , Zhang Yuhui , Gu Shichun , Shen Jing , Wang Xue , He Yapeng
Published: July 2023

Monodisperse hollow mesoporous silica nanospheres with large cavity (62 nm) in the inner core, small mesopores in the outer shell, and high specific surface area of 373 m2/g are successfully synthesized via one‐step dual‐template synthetic approach utilizing dodecyl sulfobetaine and sodium dodecyl benzenesulfonate as double templates. The architectures including particles sizes, outer shell thickness, and hollow structure could be effective regulated by simple adjusting the volume proportion of alcohols in the solution. Besides, the functions of alcohols in determining the critical micelle concentration and polarity of the synthesis system are elaborated. Owing to introduction of amino active sites in the outer shell, the prepared hollow mesoporous silica nanospheres deliver high loading capacity and favorable selectivity towards anionic dye molecules. The maximum uptake amount for methyl orange and eosin Y reaches as high as 359 mg/g and 332 mg/g, respectively.
Oxidation of Methyl Linoleate in Triton X‐100 Micelles Initiated by Lipid‐soluble Initiator 2,2′‐Azobis (2,4‐dimethylvaleronitrile)
Authors: Moskalenko Ivan V. , Borodin Leonid I. , Novikov Alexander S.
Published: July 2023

This article discusses the oxidation of methyl linoleate in micelles, initiated by the lipid‐soluble initiator 2,2′‐azobis (2,4‐dimethylvaleronitrile) (AMVN). It was shown that the rate constant (ki) is initiated in micelles for AMVN significantly lower than the known rate constant of initiation in true solutions. This can be explained by the reduced probability of AMVN radicals leaving the cage and an increase in the rate of chain termination between initiator radicals under conditions of low oxygen content. This conclusion was confirmed by quantum chemical calculations. Surprisingly, when determining the AMVN initiation rate constant for the consumption of nitroxyl radicals (>NO⋅), the ki depends on the concentration >NO⋅, this is due to the dependence of the probability of the nitroxyl radical and initiator radicals in micelles meeting on their concentration. Upon initiation of AMVN, no hydroperoxyl radical is expelled.
Halide‐Triel Bonds between R3SiX (X=F, Cl and Br) and TrY3 (Tr=Al, B and Ga)
Authors: Deuri Sanjib , Pathak Dipanjali
Published: July 2023

Halide‐triel bonds between halosilane donors and alane/borane/gallane acceptors are investigated considering 24 model complexes using quantum chemical calculations. Nature and strength of Si−X….Tr interactions (X=F, Cl, Br and Tr=Al, B, Ga) binding these complexes has been studied using Electrostatic Potential (ESP), Quantum Theory of Atoms in Molecules (QTAIM), Natural Bond Orbital (NBO), and Energy Decomposition Analysis (EDA) techniques. Basis Set Superposition Error (BSSE) corrected binding energy of the complexes ranges from −3.19 to −29.40 kcal mol−1. QTAIM parameters Laplacian and the total electron density at the Bond Critical Points (BCPs) indicate that the halide‐triel bonds studied here are largely electrostatic in nature (closed‐shell interactions); this has also been revealed through ESP analysis and EDA scheme. In addition, role of charge transfer in these halide‐triel bonds has also been established through NBO analysis. Two charge transfer orbital interactions are responsible for the primary interaction Si−X….Tr:
and σ(Si−X)
. EDA analysis identifies electrostatic term as the biggest contributor towards the binding of the complexes followed by the polarisation and dispersion terms in most of the complexes. Results of this study have relevance in the Si−F bond activation methodology in organic synthesis.
Preparation of Fe3O4/SiO2@CDS@Pt Micromotors for Dual‐Mode Detection of Blood Lead
Authors: Lv Wenzhi , Shao Shuibin , Zhang Junyue , Li Jianying , Huang Yali , Mao Chun
Published: July 2023

It is necessary to accurately detect the content of lead in blood. Here, we investigate the preparation of magnetic mesoporous silica tubular (MMST) micromotors and their application in blood lead detection. Specifically, a magnetic MMST/Carbon dots (CDs)/Pt tubular micromotor with fluorescence property and autonomous motion ability was prepared. Results show that the micromotor has a dual response of fluorescence and speed to trace lead ions in blood. In the blood lead concentration range (0.001 ng/mL–31.62 ng/mL), the fluorescence intensity and movement speed of the micromotor have a linear relationship with the blood lead concentration, respectively. This dual‐detection platform provides a new idea for the detection of blood lead. It is the first time to combine the quantum dots and the motion rate of motor to detect lead ions in blood. It may have some potential value in the field of biosensors in the future.
Photoinduced Deaminative Alkylation of Quinoxalin‐2(1H)‐ones via an Electron Donor‐Acceptor Complex
Authors: Jiao Haoran , Niu Kaikai , Song Hongjian , Liu Yuxiu , Wang Qingmin
Published: July 2023

Formation of C−C bonds by cleavage of the C(sp3)−N bonds of readily available alkyl amines is a valuable transformation. Herein, we report a method for oxidant‐ and metal‐free photoinduced deaminative alkylation of quinoxalin‐2(1H)‐ones with Katritzky salts as alkyl radical sources. Various alkyl radicals could easily be generated by single‐electron reduction of electron donor–acceptor complexes between the Katritzky salts and sodium acetate. This green, sustainable, operationally simple method has a broad substrate scope, and can be used for gram‐scale synthesis, and late‐stage modification of pharmaceutically relevant molecules.
Multispectroscopic Studies on HSA Interaction, DFT Calculations, Molecular Docking, and Antimicrobial Activities of Imine‐ Functionalized Tris(hydroxymethyl)aminomethane Derivatives
Authors: Hiremath Kavita B. , Shivashankar Murugesh , Chandrasekaran Natarajan
Published: July 2023

Following recent work on new Tris hydroxymethyl aminomethane Schiff base derivatives were synthesized and characterized by using NMR (1H, 13C, and depth), FT‐IR, and Mass spectroscopy. The crystal structure of STB has been determined by X‐ray diffraction analysis. The binding interaction of the 3 chemically synthesized molecules with human serum albumin has been examined under the pH=7.40 through UV‐visible absorption and fluorescence spectroscopy analysis. The result obtained from the fluorescence experiment (1014) suggests a static mechanism of quenching. By utilizing fluorescence spectroscopy to determine the binding constant (Kb=106), it was determined which ligands have the highest affinity for HSA and that these ligands had changed the structure of HSA. Through hydrophobic interactions, the ligands bind to HSA on site I (subdomain II), according to thermodynamic parameters like enthalpy change (ΔHo), entropy change (ΔSo), and Gibbs free energy change (ΔGo). The result of 3D fluorescence spectra also showed that albumin conformational changes were brought on by these ligands. The results of the experiments were supported by DFT and molecular docking of ligands with HSA. Escherichia coli, Stap. aureus, Aspergillus niger, and Aspergillus flavus were tested for antimicrobial activity against the synthesized compounds respectively.
Two‐Step Synthesis of Trisubstituted Trifluoromethyl Cyclopropanes Using in situ Generated CF3CHN2
Authors: Nosik Pavel S. , Mykhalchuk Yaroslav V. , Liashuk Oleksandr S. , Kysil Andriy I. , Grygorenko Oleksandr O.
Published: July 2023

A metal‐free two‐step approach for the synthesis of trisubstituted CF3‐cyclopropanes is reported. The method involves [3+2] cycloaddition of electron‐poor alkenes and in situ generated 2,2,2‐trifluorodiazoethane, followed by N2 extrusion from intermediate pyrazolines. The protocol offers good yields of 39–90 %, is compatible with a range of functional groups, and enables multigram preparation on a scale of up to 30 grams. The method is limited by 1,1‐disubstituted alkene partners, and both cycloaddition and N2 extrusion steps are not stereoselective, resulting in ca. 1 : 1 mixtures of diastereomers. Nevertheless, the stereoisomeric mixtures can be separated at further steps by column chromatography or crystallization, thus allowing to produce diverse diastereopure (poly)functionalized CF3‐cyclopropane building blocks relevant to drug discovery.
Amplified Ferroptosis and Apoptosis Facilitated by Differentiation Therapy Efficiently Suppress the Progression of Osteosarcoma
Authors: He Chao , Jiang Yuhang , Guo Yuan , Wu Zenghui
Published: July 2023

Osteosarcoma (OS) is the most frequent osseous neoplasm among young people aged 10–20. Currently, the leading treatment for osteosarcoma is a combination of surgery and chemotherapy. However, the mortality remains high due to chemoresistance, metastasis, and recurrence, attributing to the existence of cancer stem cells (CSCs) as reported. To target CSCs, differentiation therapy attracts increasing attention, inducing CSCs to bulk tumor cells with elevated reactive oxygen species (ROS) levels and less chemoresistance. Moreover, increasing studies have implied that ferroptosis is a promising approach to eliminating cancer cells through eliciting oxidative damage and subsequent apoptosis, effectively bypassing chemoresistance. Here, a cancer‐cell‐membrane‐decorated biocompatible formulation (GA‐Fe@CMRALi liposome) is constructed to combat OS efficiently by combining distinct differentiation and ferroptosis therapies through magnified ROS‐triggered ferroptosis and apoptosis with homologous target capability to tumor sites. The combinational approach exhibited favorable therapeutic efficacy against OS in vitro and in vivo. Impressively, the potential mechanisms are revealed by mRNA sequencing. This study provides a tactical design and typical paradigm of the synergized differentiation and ferroptosis therapies to combat heterogeneous OS.
A species‐level phylogenetic framework and infrageneric classification for the genusMaesa(Primulaceae)
Authors: Sumanon Pirada , Balslev Henrik , Utteridge Timothy M.A. , Eiserhardt Wolf L.
Published: July 2023

The systematization ofMaesa, a genus of almost 200 species, has haunted taxonomists for more than a century due to its lack of distinct qualitative characters or discontinuities in quantitative characters for species delimitation. The clarification of phylogenetic relationships in such a problematic genus likeMaesais essential to aid infrageneric classification and species delimitation. Here, a species‐level phylogenetic tree ofMaesais reconstructed. Leaf materials were sampled mainly from herbarium specimens which cover 60% of the species across the entire distribution range of the genus. Targeted sequence capture with the Angiosperms353 probe set was used to acquire sequences for downstream bioinformatic analyses. We obtained a species tree inferred from 310 gene trees that dividesMaesainto an African clade and an Asian‐Pacific clade. The African clade is further divided into two subclades, while the Asian‐Pacific clade is divided into three subclades; all subclades are well supported. Hence, we propose five subgenera ofMaesa, namelyM. subg.Maesa, subg.Indicae, subg.Monotaxis, subg.Papuanaeand subg.Ramentaceae. In addition, we scrutinize some species complexes within the genus; however, with the lack of phylogenetic signal at shallow levels, we are unable to conclusively resolve all species boundaries in these complexes. This study provides the phylogenomic framework to untangle taxonomic problems in the genusMaesaand lays the foundation for further detailed studies in biogeography, trait evolution and population genetics.
Fabrication of TiO2 nanotubes with effect of water and in‐situ condition for biomedical application
Authors: Purusothaman Mani , Sivaprakash Vetrivel , Bruno A. Dyson , Sekar Subramani , Martin L.
Published: July 2023

Synthesis of TiO2 nanotubes on titanium alloys for environmental and energy applications are highly encouraged by medical industries. Formation of nanotubes on titanium material delivers superior properties in the view of phase transformation, surface morphological, nanomechanical properties, and corrosion resistances. In this research work, synthesis of TiO2 nanotubes under 8 and 12 Vol. % of water content with in‐situ voltage condition. The fabricated nanotubes surface morphology was analyzed with the use of HR‐Sem. The formation of nanotubes surface has been identified with composite faces of smooth and rough (length of 1.6 and 1.8 μm) by the effect of water content and voltage variations. The nanomechanical properties were analyzed with nanoindentation Pmax received as max of 265 and min of 248 μN. Nanotubes strength depends on the nanotubes length. Potentiodynamic polarization analysis indicated that combination of smooth and rough surfaces was highly encouraging the corrosion resistances.
Briquette quality assessment from corn husk, bagasse, and cassava roots using banana peels, wastepaper, and clay soil as binders
Authors: Sweya Lukuba N. , Chacha Nyangi T. , Saitoti Joshua
Published: July 2023

The study assessed quality of briquettes produced from bagasse (B), corn husk (CH), and cassava roots (CR) using banana peels (BP), wastepaper (WP), and clay soil (CS) as binders. Mixing ratios were established from carbonized materials, and briquettes physical and combustion properties were determined. Weak shatter resistance appeared in WP, CS briquettes had best tumbling resistances while WP briquettes had better water penetration. CS briquettes (3:1:1) had low (2.7%) moisture content (MC), and 1:3:1 had low (28%) volatile matter (VM) while the highest was 41% for 2:2:1. Ash content (AC) for 2:2:1 was the highest (41%) with highest heating value (HV). BP briquettes for 0:4:1 (CH:CR:BP) had the lowest MC (4.9%), whereas 2:2:1 (B:CH:BP) had the highest VM (41.5%). AC (15.5%) for 1:3:1 was the highest while 2:2:1 (CH:CR) had the highest HV. WP briquettes 1:3:1 (B:CH) had the lowest MC (2%) and 3:1:1 had highest VM (35%), while the highest AC appeared for 4:0:1. The 2:2:1 (B:CR:WP) briquette yielded the highest HV (25.5 MJ/Kg). All materials were suitable for briquetting, although their qualities are sensitive to weather conditions. Together with BP briquettes, WP briquettes 2:2:1 (B:CR:WP) produce the best results, especially when using CR and CH feedstocks.
Integration of organoids in peptide drug discovery: Rise of the high‐throughput screening
Authors: Zhang Siqi , Shen Jieting , Wang Xingkai , Sun Xiaona , Wu Yuxuan , Zhang Ming‐Rong , Wang Rui , Hu Kuan
Published: July 2023

Organoids are three‐dimensional cell aggregates with near‐physiologic cell behaviors and can undergo long‐term expansion in vitro. They are amenable to high‐throughput drug screening processes, which renders them a viable preclinical model for drug development. The procedure of organoid‐based high‐throughput screening has been extensively employed to discover small‐molecule drugs, encompassing the steps of generating organoids, examining efficient drugs in organoid cultures, and data assessment. Compared to small molecules, peptides are more straightforward to synthesize, can be modified chemically, and demonstrate high target specificity and low cytotoxicity. Therefore, they have emerged as promising carriers to deliver drugs to disease‐associated targets and could be efficient therapeutic drugs for various diseases. To date, organoids have been used to evaluate the efficacy of certain peptide agents; however, no organoid‐based high‐throughput screening of peptide drugs has been reported. Given the advantages of peptide drugs, there is an urgent need to establish organoid‐based peptide high‐throughput screening platforms. In this review, we discuss the typical approach of screening small‐molecular drugs with the use of organoid cultures, as well as provide an overview of the studies that have incorporated organoids in peptide research. Drawing on the knowledge from small molecular screens, we explore the difficulties and potential avenues for creating new platforms to identify peptide agents using organoid models.
Clustered conflicts in disturbed lowlands characterize human–tiger interactions in Aceh, Indonesia
Authors: Figel Joe J. , Safriansyah Renaldi , Baabud Said F. , Herman Zulfan
Published: July 2023

Conflict with humans is a severe threat to critically endangered Sumatran tigers Panthera tigris sumatrae. To better inform human‐tiger conflict (HTC) management in Aceh, Sumatra, we analysed 96 cases of HTC reported to, and verified by, local government authorities between 2017 and 2021. Livestock depredation (49%) and people reporting fear or anxiety upon tiger sightings (39%) comprised most incidents. We found significant differences in the frequency of HTC cases among land cover types in Aceh (x2 = 160.4, df = 4, p < 0.001). During our study period, oil palm plantations covered 9.5% of Aceh's land surface but represented the dominant habitat type in 46.9% of the province's HTC cases. By enabling a better understanding of landscape variables and patterns associated with HTC, this study will help to develop management strategies to advance tiger conservation and support rural livelihoods in Aceh, one of the last remaining Sumatran tiger strongholds.
Science‐driven guidelines needed to better manage and conserve black vultures in North America
Authors: Rush Scott A. , Buckley Neil J. , Zollner Patrick A. , Kluever Bryan M. , McWherter Brooke L. , Burcham Grant N. , Ma Zhao , Wahl Marian L. , Naveda‐Rodríguez Adrián
Published: July 2023

Black vultures (Coragyps atratus) provide invaluable ecological services through disposal of carrion and the mobilization of energy within the landscape. Human‐wildlife conflicts with these birds have increased as populations have grown and the species distribution has expanded. We identify critical science needed to understand conflict between black vultures and humans to inform effective management of this species in North America. It is imperative that diagnostic criteria supporting the identification of the impacts of black vulture on livestock be standardized and verified. Management guidelines that take these criteria into account will enable reduction in the potential for black‐vulture‐farmer conflict and allow us to properly investigate such conflict when it occurs.
Experimental investigations of two‐electron relaxation processes in Rydberg hollow atoms
Authors: Jabłoński Łukasz , Banaś Dariusz , Jagodziński Paweł , Kubala‐Kukuś Aldona , Sobota Daniel , Stabrawa Ilona , Szary Karol , Pajek Marek
Published: July 2023

The two‐electron relaxation processes in Rydberg hollow atoms (RHA), formed in collisions of slow highly charged ions (HCI) of Xe (q = 23–36) with metallic Be surface, were studied experimentally by means of X‐ray spectroscopy. The pulsed beams of HCI were delivered by the electron beam ion source while the emitted X‐rays were observed by a silicon drift detector. From the measured spectra of M‐X‐rays, dominated by the Paschen series of nf3d one‐electron‐one photon radiative (R) transitions, the relaxation processes involving two electrons, namely, the internal dielectronic excitation, interatomic Coulombic decay, two‐electron‐one photon transitions and the Auger transition (A), were extracted. The dead‐time effect in X‐ray detector for a pulsed ion beam of HCI was considered in order to estimate the Auger decay rates. Finally, we demonstrate that the present results give access to estimate a time‐scale of relaxation of RHA in solids.
Stereochemically Pure Si‐Chiral Aminochlorosilanes
Authors: Kümper Manuel , Götz Tobias , Espinosa‐Jalapa Noel Angel , Falk Alexander , Rothfelder Robin , Bauer Jonathan O.
Published: July 2023

Silicon‐based compounds with stereochemical information and convertible functional units are valuable building blocks in synthetic chemistry. Si‐stereogenic aminochlorosilanes are built up by Si−N bond formation between an achiral dichlorosilane and a chiral enantiomerically pure primary amine. Both diastereomers could be isolated as stereochemically pure single‐crystals by fractional crystallization and were analyzed by X‐ray crystallography. Defined intermolecular interaction patterns were identified illustrating the role of N−H⋅⋅⋅π, C−H⋅⋅⋅π, and N−H⋅⋅⋅Cl contacts in the molecular crystalline packing arrangements. Stepwise functionalization of the silicon−chlorine and silicon−amine functions was carried out, demonstrating their potential for use as a chiral synthesis precursors. Via optically pure aminomethoxysilanes, enantiomerically enriched methoxysilanols, chloromethoxysilanes, and methoxysilanethiols were synthesized. The stereospecificity of the transformations was monitored. The (R)‐BINOL‐PSSLi method for determining the enantiomeric purity was found to be the tool of choice for acid‐sensitive silanols and silanethiols.
Formation of [K(18‐crown‐6)]2Bi2 and the influence of 18‐crown‐6 on the crystallization of bismuth‐based Zintl clusters obtained from Bi22−
Authors: Schmidt Andreas , Peerless Benjamin , Dehnen Stefanie
Published: July 2023

So far, homoatomic polybismuthide Zintl anions, which can be used as starting materials for larger binary or ternary, bismuth‐based clusters, have always been isolated from potassium‐based Zintl phases using 4,7,13,16,21,24‐hexaoxa‐1,10‐diazabicyclo[8.8.8]hexacosane (crypt‐222) to sequester the K+ counterions. The formation of larger clusters from such anions is still poorly understood, and a change of the sequestering agent might lead to the crystallization of missing links in the cluster formation pathways, which is why – in addition to cost considerations – such variants are being investigated. Herein, we present the synthesis and characterization of the first homoatomic polybismuthide salt with a 1,4,7,10,13,16‐hexaoxacyclooctadecane (18‐crown‐6) complex as counterion, [K(18‐crown‐6)]2Bi2 (1). By means of mass spectrometry, we show that compound 1 behaves, generally, alike [K(crypt‐222)]2Bi2 in reactions with [CpRu(NCMe)3]+, forming the previously reported cluster anion [{CpRu}3Bi6]−. However, crystallization of this cluster can only be achieved in the presence of [PF6]− anions, yielding [{K(18‐crown‐6)}2{PF6}][{CpRu}3Bi6] ⋅ en (2). This shows that [K(18‐crown‐6)]+, if paired up with an additive like [PF6]−, indeed is a (cheaper) alternative for the crystallization of anionic bismuth‐based clusters.
Space for Rights. The School Between Planning Standard and Social Innovation
Authors: Ciaffi Daniela , Giaimo Carolina , Saporito Emanuela , Vitulano Valeria
Published: July 2023

The paper straddles the boundary between urbanism and sociology, working on the common ground of rights: public services and facilities (‘planning standard,’ according to the Italian spatial planning legislation) on the one hand and the care of the commons on the other, in addition to attempting to grapple with a third dimension of rights that places space and society alongside law. This methodological hypothesis is practiced from the critical analysis of one of the basic public facilities: the school. In the national debate on public services and common goods, school spaces are one of the recurring examples of how they have functionality as public educational services during school time and how they can also have other functional profiles as common goods, i.e., as civic centers open to the urban community during out-of-school hours. The theme of the hybridization of spaces and functions emerges with ever-increasing theoretical and empirical force in the reflections on so-called social innovation. Even if, in several cases, many people ignored one of the most beautiful definitions of planning standards by Giovanni Astengo (1966). He stated that, besides being a minimum, standards represent a minimum of civilization. The paper intends to bring attention to the complex value of spatial and social resources related to schools.
Source and Data for the Analysis of the Metropolitan Territory with GIS Tools: A Critical Review Between Commercial and Open Access Tools
Authors: Fiermonte Francesco , La Riccia Luigi , Scalas Mattia
Published: July 2023

This contribution addresses the issue of the availability and accessibility of data for urban and regional studies. After an initial part in which tools and arguments are provided to frame the open data paradigm, the second part proceeds with the simulation of a GIS-based study on a territory of the Metropolitan City of Turin aimed at supporting post-COVID territorial planning, highlighting the areas in which there is a lack of data, the difficulty of access, such as in health care, or the obligation to have to use commercial data. In the last part, the results of the study are discussed, and the issue of the importance of the construction of digital models (digital twins) capable of receiving and processing data of different sources, and how these models should be developed according to an open and non-commercial paradigm.
The COVID-19 Effects and the Development Process of Lanzo Valleys in a Metro-Mountain Perspective
Authors: Corrado Federica , Durbiano Erwin , Negrini Gabriella
Published: July 2023

During the last century, the close relationship between the Lanzo valleys and the Turin conurbation has declined differently because of the specific local resources, networks, and the dominant development model, starting with the historic holiday resort of the Turin upper class up to the industrialization of the lower valley, linked to Turin industry and currently in crisis. Recent projects, carried out by the local community, however, testify to the desire for a new dynamism through innovative experiences that look beyond the traditional activities, as testified by the selection of this area in the first phase of the National Strategy for Internal Areas (SNAI). These dynamics have accelerated in relation to the COVID-19 pandemic which has further re-evaluated the role and importance of some local assets that have favoured the spread of a different model of living characterized by a temporary residency that positively exploits the qualities of an urban-mountain environment. On the other hand, there was a rediscovery of a different tourism, linked to places, history, and nature. This contribution deepens the evolution of these dynamics, focusing on the entire metropolitan-mountain area and on specific municipalities through qualitative-quantitative analyses to evaluate the effects both in the short and long-term allowing to establish which are, in the near future, the permanent assets on which to focus attention to trigger a leverage effect and which ones can be considered as temporary conditions that run out in a short time.
Analysis of Hydrogeological Risks Related to Climate Change: Testing the ClimeApp Assessment Tool on the Torino Nord Homogenous Zone
Authors: Pede Elena , Scalas Mattia , Staricco Luca
Published: July 2023

The current changes in temperatures and precipitations can lead to increased frequency and magnitude of natural hazards such as floods, resulting in forthcoming losses of life and damages to private and public properties. This paper presents an applied hydrogeological risk assessment methodology developed as part of an interdisciplinary European project between France and Italy (Interreg Alcotra ARTACLIM). A practical framework is proposed to assess the risk for urban settlements and infrastructural assets at a sub-regional level, within one of the 11 homogeneous zones of the Turin Metropolitan City, the “Torino Nord” Homogeneous Area of Pinerolo (ZOP). Based on the most reliable guidelines of institutions and organizations such as IPCC, United Nations, Covenant of Mayors for Climate & Energy EUROPE, the methodology here presented identifies risks related to climate change as a function of hazard (H), exposure (E) and vulnerability (V) factors, the latter one being in turn a function of sensitivity (S) and adaptive capacity (AC). Each factor is operationalized through specific indicators. The results of the analysis generate a geo-localized risk score that can be used to support urban planners and local policymakers to prioritize the adaptation measures required for reducing hydrogeological damages related to climate change.
Spatially random disorder in unitary fermion system in (4 − ϵ)-dimensions and effective action at finite temperature
Authors: Gupta Rajesh Kumar , Meenu
Published: July 2023

Abstract

Non-relativistic conformal field theory is significant to understand various aspects of an ultra-cold system. In this paper, we study a non-relativistic system of two-component fermions interacting with a complex boson with Yukawa-like interactions near d = 4-spatial dimensions in the presence of a quenched disorder. The homogeneous theory flows to an interacting fixed point describing a unitary fermion system. In the presence of the disorder, we find that the system has an interesting phase structure in the space of the coupling constants and exhibits an interacting disorder fixed point in ϵ-expansion. The correlation function obeys Lifshitz scaling behaviour at the disorder fixed point with the anisotropic exponent being z = 2 + γE. We also study the disorder system at finite temperature and compute the leading contribution to the 1PI effective action.
Holographic thermal correlators: a tale of Fuchsian ODEs and integration contours
Authors: Loganayagam R. , Rangamani Mukund , Virrueta Julio
Published: July 2023

Abstract

We analyze real-time thermal correlation functions of conserved currents in holographic field theories using the grSK geometry, which provides a contour prescription for their evaluation. We demonstrate its efficacy, arguing that there are situations involving components of conserved currents, or derivative interactions, where such a prescription is, in fact, essential. To this end, we first undertake a careful analysis of the linearized wave equations in AdS black hole backgrounds and identify the branch points of the solutions as a function of (complexified) frequency and momentum. All the equations we study are Fuchsian with only regular singular points that for the most part are associated with the geometric features of the background. Special features, e.g., the appearance of apparent singular points at the horizon, whence outgoing solutions end up being analytic, arise at higher codimension loci in parameter space. Using the grSK geometry, we demonstrate that these apparent singularities do not correspond to any interesting physical features in higher-point functions. We also argue that the Schwinger-Keldysh collapse and KMS conditions, implemented by the grSK geometry, continue to hold even in the presence of such singularities. For charged black holes above a critical charge, we furthermore demonstrate that the energy density operator does not possess an exponentially growing mode, associated with ‘pole-skipping’, from one such apparent singularity. Our analysis suggests that the connection between the scrambling physics of black holes and energy transport has, at best, a limited domain of validity.