bluuebunny/crossref_metadata_2025_split huggingface dataset:
Rational design of hyper‐crosslinked polymers for biomedical applications
Authors: Liao Qian , Kim Eun Ji , Tang Yunxin , Xu Hailang , Yu Deng‐Guang , Song Wenliang , Kim Bumjoon J. 
Published: August 2023

AbstractHyper‐crosslinked polymers (HCPs) are a family of polymers that possess several desirable characteristics, including high specific surface area, excellent stability, tunable porous structures, and low‐cost reagents. As a result, HCPs have gained significant attention in the areas of gas storage, adsorption, catalysis, separation, and carbon precursors, exhibiting advanced performances in catalytic and energy‐related applications. Recently, researchers have explored the potential of HCPs in biomedical engineering. In this review, we discuss classical synthesis strategies and morphological assembly methods used to create HCPs with unique biological properties. We also highlight the latest advances in emerging biomedical areas of HCPs, such as drug delivery, antimicrobial, bioimaging, and biosensing. By providing various examples, we further discuss the correlations between the structures, morphologies, and enhanced biomedical properties of the HCPs. Finally, we summarize the key applications of HCPs and provide an outlook on the research direction to encourage further development of biomedically available HCPs. Overall, HCPs offer promising potential as a new class of materials for use in biomedical applications, and continued research in this field will lead to exciting discoveries and breakthroughs.
Underwater superoleophobic polyvinylidene fluoride membranes using sulfonated dopamine and polyethyleneimine as additives for the separation of oily water
Authors: Ma Houying , Yang Yuling , Wang Jianqiang , Zeng Zhixiang , Zhu Lijing 
Published: August 2023

AbstractOil‐fouling of the membranes limits further application in the separation and purification of oil‐in‐water emulsions. Here, anti‐oil fouling membranes are engineered by the method of non‐solvent induced phase separation (NIPS) which enriches the polysulfonated dopamine (PSDA) and polyethyleneimine (PEI) (PSDA‐PEI) to the top surface from mixed casting solution. The obtained membrane achieves excellent anti‐oil fouling property as high as 98.2% oil rejection, yet it still possesses good flux of 2362.5 ± 110.9 and 1252.3 ± 71.8 L m−2 h−1 for the separation of 1,2‐dichloroethane‐in‐water and toluene‐in‐water emulsions. This can be attributed to outstanding hydrophilicity and super underwater superoleophobicity for mussel‐inspired PSDA‐PEI layer. In addition, the membrane also has excellent stability in acid (pH 1, 3, and 5) or alkali (pH 10 and 12) solutions. This work provides a facile method to engineer underwater superoleophobic membranes with excellent anti‐oil fouling by mussel‐inspired chemistry for oily water treatment.
Protein aggregation and neurodegenerative disease: Structural outlook for the novel therapeutics
Authors: Arar Sharif , Haque Md Anzarul , Kayed Rakez 
Published: August 2023

AbstractBefore the controversial approval of humanized monoclonal antibody lecanemab, which binds to the soluble amyloid‐β protofibrils, all the treatments available earlier, for Alzheimer's disease (AD) were symptomatic. The researchers are still struggling to find a breakthrough in AD therapeutic medicine, which is partially attributable to lack in understanding of the structural information associated with the intrinsically disordered proteins and amyloids. One of the major challenges in this area of research is to understand the structural diversity of intrinsically disordered proteins under in vitro conditions. Therefore, in this review, we have summarized the in vitro applications of biophysical methods, which are aimed to shed some light on the heterogeneity, pathogenicity, structures and mechanisms of the intrinsically disordered protein aggregates associated with proteinopathies including AD. This review will also rationalize some of the strategies in modulating disease‐relevant pathogenic protein entities by small molecules using structural biology approaches and biophysical characterization. We have also highlighted tools and techniques to simulate the in vivo conditions for native and cytotoxic tau/amyloids assemblies, urge new chemical approaches to replicate tau/amyloids assemblies similar to those in vivo conditions, in addition to designing novel potential drugs.
Intravenous ibuprofen in postoperative pain and fever management in adults: A systematic review and meta‐analysis of randomized controlled trials
Authors: Zhou Pengxiang , Chen Lu , Wang Ente , He Lanzhi , Tian Shuxia , Zhai Suodi 
Published: August 2023

AbstractThis study aims to evaluate the efficacy and safety of multiple or single‐dosage intravenous ibuprofen (IVIB) in managing postoperative pain and fever in adults who are unable to take oral medications. A systematic review and meta‐analysis was conducted based on randomized controlled trials (RCTs) comparing IVIB with placebo or other analgesic and antipyretic medications for postoperative pain and fever management. Data were collected from 8 main databases from the inception to June 2022. Risk of bias assessment was performed, and the GRADE methodology was used to assess the certainty of pooled evidence. Primary outcomes included visual analogue scale (VAS) scores within 24 h postoperative and reduction of temperature. Meta‐analyses were conducted to calculate the mean difference (MD) or risk ratios (RR) and 95% CIs. As a result, a total of twenty‐three RCTs with 3716 participants were included. For postoperative pain, with moderate‐to‐low certainty evidence, IVIB was associated with lower postoperative VAS scores than placebo, with MD ranging from −3.53 (95% CI, −4.32 to −2.75) at 0 min to −0.96 (95% CI, −1.35 to −0.57) at 24 h. Compared with intravenous acetaminophen, IVIB demonstrated lower VAS scores (MD, −1.54 at 0 min; −0.36 at 24 h). For fever, IVIB showed satisfactory antipyretic efficiency in a short period of time, but no difference was observed between IVIB and intravenous acetaminophen. IVIB was well‐tolerated for both pain and fever management. In conclusion, moderate‐to‐low certainty evidence supports the use of IVIB for adults with postoperative pain and fever who are unable to take oral medications.
Solving the geometric reliability index for a case involving multivariate random variables in the original physical space
Authors: Wang Rui‐kai , Wu Xing Zheng 
Published: August 2023

AbstractAn effective interpretation of the complex reliability theory will promote its application in engineering practice. Based on an algorithm for solving the geometric reliability index for cases involving two or three random variables in the original physical space, an advanced algorithm for multivariate random variables is further developed by using a hypersphere model and inverse Nataf transformation. The main components of the algorithm include the definition of limit state surface, the construction of a hypersphere model, the determination of probability density iso‐contour points, the identification of limit state of these points, and the definition of an actual reliability index. Several typical practical problems associated with two to five variables are analyzed, and the results are compared with those obtained using the first‐order reliability method (FORM) and the copula‐based sampling method (CBSM), thus validating the accuracy of the proposed algorithm. With the help of the powerful and open‐source R language platform, the visualization of a reliability index in low dimensions and the solvability in high dimensions are implemented, which makes the interpretation of reliability theory more intuitive.
A lean additive frailty model: With an application to clustering of melanoma in Norwegian families
Authors: Brathovde Mari , Moger Tron A. , Aalen Odd O. , Grotmol Tom , Veierød Marit B. , Valberg Morten 
Published: August 2023

Additive frailty models are used to model correlated survival data. However, the complexity of the models increases with cluster size to the extent that practical usage becomes increasingly challenging. We present a modification of the additive genetic gamma frailty (AGGF) model, the lean AGGF (L‐AGGF) model, which alleviates some of these challenges by using a leaner additive decomposition of the frailty. The performances of the models were compared and evaluated in a simulation study. The L‐AGGF model was used to analyze population‐wide data on clustering of melanoma in 2 391 125 two‐generational Norwegian families, 1960‐2015. Using this model, we could analyze the complete data set, while the original model limited the analysis to a restricted data set (with cluster sizes ). We found a substantial clustering of melanoma in Norwegian families and large heterogeneity in melanoma risk across the population, where 52% of the frailty was attributed to the 10% of the population at highest unobserved risk. Due to the improved scalability, the L‐AGGF model enables a wider range of analyses of population‐wide data compared to the AGGF model. Moreover, the methods outlined here make it possible to perform these analyses in a computationally efficient manner.
Synthesis of IR‐415 Derivatives and Evaluation of their Antiviral Activity Against Hepatitis B Virus
Authors: Singh Ankita , Kumar Jitendra , Verma Jyoti , Subbarao Naidu , Sapra Shivani , Kumar Prasad Ashok , Kumar Vijay , Sharma Deepti 
Published: August 2023

AbstractA candidate molecule 1‐(3‐(1H‐imidazol‐1‐yl) propyl)‐3‐(2,4‐difluorophenyl) thiourea (coded as ‘IR‐415’) exhibiting excellent antiviral efficacy in cell culture model was identified after a high‐throughput screening of the Maybridge library.[7] Twenty derivatives of IR‐415 hereafter referred to as DSA‐00 were synthesized and evaluated for their antiviral activity against hepatitis B virus (HBV) in cell culture. The HBV‐expressing HepG2.2.15 cells or HBV‐permissive HepG2‐hNTCP‐C4 cells were treated with DSA‐00 or its new derivatives. A significant and improved inhibition in viral DNA replication and secretion of hepatitis B surface antigen were observed in the presence two derivatives, viz., 1‐(2,4‐Difluoro‐phenyl)‐3‐(4‐imidazol‐1‐yl‐butyl)‐thiourea and 1‐(3,5‐Difluoro‐phenyl)‐3‐(4‐imidazol‐1‐yl‐butyl)‐thiourea. Consistent with these antiviral properties, our molecular docking studies predicted a high affinity interaction of these derivatives with HBx protein. Importantly, DSA‐00 and its derivatives exhibited minimal toxicity at higher concentrations. Thus, these derivatives have the potential to be developed as new therapeutics for mono or combination therapy for the management of HBV infection.
Solubility of Mono‐Aminoacridines
Authors: Ghiami‐Shomami Ali , Tshepelevitsh Sofja , Tammekivi Eliise , Ilisson Mihkel , Mastitski Anton , Kütt Agnes , Toom Lauri , Leito Ivo 
Published: August 2023

AbstractSolubilities of mono‐aminoacridines (AAs) in a variety of solvents were studied computationally using COSMO‐RS method and selectively confirmed by experiment (liquid chromatography and gravimetry). The results confirm the reliability of COSMO‐RS for ranking solvents on the basis of dissolving a specific AA, but not ranking the solubilities of different AAs in the same solvent. Pyrrolidine and some pyrrolidine‐based mixtures were predicted to deliver outstandingly high solubilities of AAs (10–30 % by mass, depending on the compound). Hydrogen bonding was found to have a considerable role in the solubility of AAs, which can act as hydrogen bond donors and acceptors. The obtained data and conclusions can facilitate solvent selection for purification of AAs, sample preparation for MALDI‐MS if an AA is used as a matrix, and can be helpful for solubility‐related applications involving other compounds.
i‐Indigo‐Based Self‐assembled Microparticles and Their Conversion to Nanoparticles
Authors: Singh Anup Kumar , Swain Gitanjali 
Published: August 2023

AbstractMicroscopic particles (MPs) are used to scatter and reflect UV light. It is well established that inorganic MPs such as TiO2 and ZnO produce carcinogens. Therefore, organic MPs are explored for UV absorption. Conjugated chromophores with differing lipophilicity usually self‐assemble into nanoscopic structures. In our previous experiments, unsymmetrical i‐Indigo was found to self‐assemble into 500 nm particles. We hypothesized that the size of the self‐assembled particles can be increased by increasing the lipophilicity difference between the side chains. Toward this objective, we have chosen the i‐Indigo core with TEG and alkyl chains as side chains. As a result, the i‐Indigo molecules were found to self‐assemble into 3 μ spheres in solution. By substituting side chains with different lipophilicity, i‐Indigo microparticles with the size of 5 μ are prepared. A careful analysis showed that the spheres are similar to a soccer ball, and they deflate upon drying on the substrate surface. The judiciously chosen side chain binds with a metal‐ion (Cs+) and forms nanoscopic assemblies. After Cs+ binding, the size of the particles is decreased drastically to 100 nm. The simple addition of ions converts microscopic assemblies into nanoscopic assemblies.
Magnetic MOF‐199‐Catalyzed Synthesis of Benzo[4,5]imidazo[1,2‐f]phenanthridines and Their Analogues by Tandem C(sp2)−C Coupling and Cyclization Followed by Aromatization
Authors: Kim Min Jeong , Lee Seong Weon , Dao Pham Duy Quang , Cho Chan Sik 
Published: August 2023

AbstractTreatment of 2‐(2‐bromoaryl)‐ and 2‐(2‐bromovinyl)benzimidazoles with cyclohexane‐1,3‐diones in DMF in the presence of reusable Fe3O4@SiO2@MOF‐199 along with L‐proline and Cs2CO3 afforded 2,3‐dihydrobenzo[4,5]imidazo[1,2‐f]phenanthridin‐4(1H)‐ones and 2,3‐dihydrobenzo[4,5]imidazo[1,2‐a]quinolin‐4(1H)‐ones, respectively, in moderate to good yields. Such C(sp2)−C coupled and cyclized scaffolds were aromatized to benzo[4,5]imidazo[1,2‐f]phenanthridines and benzo[4,5]imidazo[1,2‐a]quinolines in good yields by a one‐pot sequential treatment with NaBH4, POCl3/pyridine, and DDQ.
Humic Acid: A Green‐Catalyst‐Mediated Solvent‐Free Synthesis of Functionalized Diethyl(Phenyl(phenylamino)methyl)phosphonate
Authors: Datta Kumaresh , Mitra Bijeta , Ghosh Pranab 
Published: August 2023

AbstractHumic acid, a high molecular weight, environment friendly biopolymer has been investigated as a catalyst for a straightforward and versatile one‐pot three‐component reaction through famous Kabachnik‐Fields reaction for the diversity‐oriented convergent synthesis of diethyl(phenyl(phenylamino)methyl)phosphonate by using aldehydes, amines and diethyl phosphite under solvent‐free reaction condition. The developed reaction protocol has successfully removed the use of hazardous solvent, toxic reagent, metal catalyst and harsh reaction condition for the synthesis of this important class of compound. The eco‐benign reaction condition, low catalyst loading, easy reaction set‐up, good yield and broad range of functional group tolerance are the key advantages of the reported protocol. Furthermore, the solvent free reaction protocol using humic acid, as a green, non‐toxic, easily available, biodegradable and easily recycled polymeric catalyst convincingly enhances the superiority of this newly developed protocol over the conventional one.
Synthesis of Arylsulfonyl Hydrazone Derivatives: Antioxidant Activity, Acetylcholinesterase Inhibition Properties, and Molecular Docking Study
Authors: Demirci Yasin , Kalay Erbay , Kara Yakup , Güler Halil İbrahim , Can Zehra , Şahin Engin 
Published: August 2023

AbstractIn this current paper, fifteen novel sulfonyl hydrazone derivatives have been successfully synthesized and evaluated for antioxidant activity as well as their effects on inhibitory activity toward acetylcholinesterase (AChE). By using 1H NMR, 13C NMR, FT‐IR, and high‐resolution mass spectrometry methods, the full characterization data of the novel compounds were obtained. The synthesized compounds capacity to inhibition glucosidase and exhibit antioxidant activity were tested in vitro. It was determined that compounds (E)‐4‐((2‐((4‐chlorophenyl)sulfonyl)hydrazone)methyl)‐2‐methoxyphenylfuran‐2‐carboxylate (21), (E)‐2‐methoxy‐4‐((2‐(phenylsulfonyl)hydrazone)methyl)phenylfuran‐2‐carboxylate (17) and (E)‐4‐((2‐((4‐bromophenyl)sulfonyl)hydrazone)methyl)‐2‐methoxyphenylfuran‐2‐carboxylate (25) showed good antioxidant activity. Upon examining the acetylcholinesterase inhibitory activity, it was determined that compounds (E)‐2‐methoxy‐4‐((2‐((4‐methoxyphenyl)sulfonyl) hydrazone)methyl)phenylacetate (27) (10.39 μM), (E)‐4‐((2‐((4‐chloro phenyl)sulfonyl) hydrazone)methyl)‐2‐methoxyphenylfuran‐2‐carboxylate (21) (10.81 μM), (E)‐4‐((2‐((4‐chloro phenyl)sulfonyl)hydrazone)methyl)‐2‐methoxyphenyl thiophene‐2‐carboxylate (22) (12.92 μM) and (E)‐2‐methoxy‐4‐((2‐(phenylsulfonyl)hydrazone)methyl)phenylfuran‐2‐carboxylate (17) (12.93 μM) showed potent inhibitory effects. Molecular docking simulations were used to investigate the interactions of novel sulfonyl hydrazone derivatives with human acetylcholinesterase protein. The ligands exhibited strong binding to the receptor protein with potent inhibition.
Synthesis of Novel Methylsulfonylacrylimidamide via Click Chemistry Approach, Computational Analysis and α‐ Glucosidase Inhibition Activity
Authors: Kumar Surve Santosh , Birmule Pramod R. , Sankpal Sandeep A. , Patil Sandeep B. , Kalalawe Virbhadra G. , Salunke‐Gawali Sunita , Hangirgekar Shankar 
Published: August 2023

AbstractA series of Novel Methylsulfonylacrylimidamide analogs (4 a–4 h) were designed, synthesized, and screened for their α‐glucosidase inhibitory activity. The results indicated that some of the synthesized derivatives displayed inhibitory activities against α‐glucosidase with IC50 values ranging from 10.35±0.15 to 60.39±1.77 μM when compared to standard drug acarbose (IC50 832.22±2.00 μM). Among the synthesized derivatives, compounds 4 f and 4 h with a Di cyclohexyl and dioctyl substitution in the acrylimidamide displayed the most significant inhibitory activity with the IC50 value of 14.54±0.19 μM and 10.35±0.15 μM. The inhibitory action of compounds 4 f and 4 h against α‐glucosidase was studied by enzyme kinetic and molecular docking. In vitro, cytotoxicity showed that 4 f and 4 h exhibited low cytotoxicity against human cell lines. The ADME study suggested that most compounds will likely be orally active as they obeyed Lipinski's rule of five. Our studies showed that these derivatives could be considered a new class of α‐glucosidase inhibitors.
The Molecular Diversity Scope of Meldrum's Acid in Multicomponent Reactions
Authors: Ziarani Ghodsi Mohammadi , Ebrahimi Dorsa , Mohajer Fatemeh , Varma Rajender S. , Iravani Siavash 
Published: August 2023

AbstractMulticomponent reactions (MCRs) have gained significant attention in the field of organic synthesis due to their ability to efficiently construct complex molecular structures in a single step. Among the reagents employed in MCRs, Meldrum's acid has emerged as a highly versatile and valuable starting material, offering a wide range of molecular diversity. This comprehensive review explores the molecular diversity scope of Meldrum's acid in various MCRs, focusing on its unique attributes and the greener aspects of its application. Meldrum's acid possesses several remarkable features that contribute to its suitability as a key component in MCRs. Its high acidity enables effective participation in a variety of chemical reactions, while its rigid structure provides stability and allows for precise control of the reaction pathways. Furthermore, the ability of Meldrum's acid to undergo both nucleophilic and electrophilic attacks makes it highly versatile in the construction of diverse molecular frameworks. Its low steric hindrance further enhances its reactivity, facilitating efficient bond formation. By surveying the literature from the last five years (2018–2022), we delve into the broad range of applications of Meldrum's acid in MCRs. The review encompasses the synthesis of various heterocyclic compounds, highlighting the significance of Meldrum's acid in achieving molecular diversity. Moreover, particular emphasis is placed on the greener aspects of utilizing Meldrum's acid, considering the growing demand for environmentally friendly synthetic approaches. This includes exploring greener solvents, milder reaction conditions, and reduced waste generation.
Cavity Size Effects on the Adsorption of CO2 on Pillar[n]arene Structures: A Density Functional Theory Study
Authors: Ho Quoc Duy , Rauls Eva 
Published: August 2023

AbstractCarbon dioxide (CO2) is the main greenhouse gas that contributes to the global warming. Therefore, CO2 adsorption is very urgent in the fight to limit global warming below 1.5 degrees Celsius. In this report, the interaction between CO2 with different structures of pillar[n]arene (P[n]A) is studied by using DFTB and DFT calculations, in order to understand the effect of P[n]A (with n=4, 5, and 6) cavity sizes on CO2 adsorption. The P[n]A structures physisorb CO2 at three principally different positions called cavity‐in, top‐in, and top‐out. The adsorbed CO2‐cavity‐in at P[4]A has the highest binding energy. The adsorbed CO2 at the other positions has similar binding energies on P[4]A, P[5]A, and P[6]A, because hydrogen bonding plays a major role for the interaction at the hydroxyl group. The number of CO2 molecules that can be adsorbed at the cavity site depends on the cavity size of P[n]A. The bigger the cavity site, the larger the number of CO2 molecules that can be adsorbed before saturation is achieved. We also observed that the adsorbed CO2 molecules can interact with each other, leading to an increase of the binding energy and highlighting the promising CO2 capture capabilities of P[n]A structures.
Glycerol Acetalization in Cyclopentyl Methyl Ether with Mild Acid Catalysts
Authors: Carraro Massimo , Beccu Andrea , Carboni Silvia , Satta Giuseppe , Gaspa Silvia , De Luca Lidia , Pisano Luisa , Azzena Ugo 
Published: August 2023

AbstractReaction of glycerol with aldehydes and ketones is a strategy widely studied in literature to valorize this bioproduct. A Brønsted or Lewis acid is normally used to activate the carbonyl function and various strategies adopted to drive the equilibrium to the products. In this study ammonium salts as catalysts, and removal of water by azeotropic distillation of cyclopentyl methyl ether, permit the conversion of glycerol into acetals obtained as mixture of dioxanes and dioxolanes determined by 1H‐NMR. Under the optimized conditions, the products could be obtained in excellent yield without using excess of reactants and the solvent was recycled efficiently.
MXenes for Zinc‐Based Electrochemical Energy Storage Devices
Authors: Li Jing , Wang Chaojun , Yu Zixun , Chen Yuan , Wei Li 
Published: August 2023

AbstractAs an economical and safer alternative to lithium, zinc (Zn) is promising for realizing new high‐performance electrochemical energy storage devices, such as Zn‐ion batteries, Zn‐ion hybrid capacitors, and Zn‐air batteries. Well‐designed electrodes are needed to enable efficient Zn electrochemistry for energy storage. Two‐dimensional transition metal carbides and nitrides (MXenes) are emerging materials with unique electrical, mechanical, and electrochemical properties and versatile surface chemistry. They are potential material candidates for constructing high‐performance electrodes of Zn‐based energy storage devices. This review first briefly introduces the working mechanisms of the three Zn‐based energy storage devices. Then, the recent progress on the synthesis, chemical functionalization, and structural design of MXene‐based electrodes is summarized. Their performance in Zn‐based devices is analyzed to establish relations between material properties, electrode structures, and device performance. Last, several research topics are proposed to be addressed for developing practical MXene‐based electrodes for Zn‐based energy storage devices to enable their commercialization and broad adoption in the near future.