bluuebunny/crossref_metadata_2025_split huggingface dataset:
Isoniazid Derivatives as Potential Lipoxygenase‐15 Inhibitors: In‐vitro and In‐silico Studies
Authors: Alghamdi Mashael A. , Azam Faizul , Jamir Anwar Md , Mahmood Danish , Ali Mohamed A. M. , Khan Majid 
Published: August 2024

AbstractThe enzymatic oxidation of polyunsaturated fatty acids, particularly arachidonic acid, produces important lipid mediators such as leukotrienes and prostaglandins, which are critical for triggering inflammatory cascades in the body. The enzyme lipoxygenase‐15 (LOX‐15) plays a crucial role in the oxygenation of unsaturated fatty acids. Targeting this enzyme for inhibition is essential for diminishing inflammation and averting numerous potentially fatal diseases. Therefore, the inhibitory activity of a series of isoniazid derivatives, selected from our in‐house library, was assessed against LOX‐15 by employing both in vitro and in silico methods. Among the 23 compounds evaluated, 15 showed activity in vitro. Notably, compound 7 was the most effective, demonstrating an IC50 value of 1.4±0.1 μM while the standard inhibitor, NDGA, showed an inhibition at 9.4±0.6 μM. These compounds were found to competitively inhibit LOX‐15, with Ki values ranging from 1.2–7.1 μM. Molecular docking was utilized to investigate the intermolecular interactions among the active compounds. The thermodynamic stability of the compound 7 and NDGA in complex with LOX‐15 was verified through 100 ns of molecular dynamics simulations. Post‐simulation analyses involved RMSD, RMSF, RoG, free energy landscape, principal component analysis, and dynamic cross‐correlation matrix. Compound 7 and NDGA had MM/GBSA binding energies of −54.14±2.55 kcal/mol and −35.24±3.23 kcal/mol, respectively. The study underscores the significant potential of isoniazid derivatives in LOX‐15 inhibition and their role in managing inflammatory diseases.
Deciphering the Impact of Cyclization and Lysine Charges on Antimicrobial Peptides Using Molecular Dynamics Simulations and Density Functional Theory
Authors: Saghiri Afsane , Reza Bozorgmehr Mohammad , Morsali Ali 
Published: August 2024

AbstractThis study utilized molecular dynamics simulations (MD) to explore the impact of cyclization and lysine charges on antimicrobial peptides (AMPs) across eight simulation boxes designed with water and water‐sodium dodecyl sulfate (SDS) micelles. Cyclic AMPs with positively charged lysine residues (c‐AMP+) displayed increased stability in both environments compared to linear AMPs (l‐AMP+), with removal of positive charges notably destabilizing the linear form in water‐SDS. Findings revealed enhanced mobility due to cyclization and charged lysine residues, further boosted by SDS presence. Notably, lysine residues exhibited a stronger affinity for SDS than tryptophan and phenylalanine, especially lysine number 5. Analysis extended to peptide backbone conformation and electronic features, showing cyclization's greater impact on psi and phi angles over charge presence, with linear AMPs displaying lower reactivity than cyclic counterparts. This research underscores the significance of cyclization and lysine charges in AMP behavior, suggesting the potential of c‐AMP+ for further development owing to their improved stability, mobility, and membrane interactions.
2‐DPC Mediated Effective Synthesis of Peptide Conjugates, their Antifungal and Antibacterial Properties
Authors: Kumari Dalli , Vhanmane Vaishnavi Raosaheb , Gouthami Kuruvalli , Reddy Vaddi Damodara , Nagendra Govindappa 
Published: August 2024

AbstractThe present work demonstrates the effective synthesis of amide derivatives of Nα‐protected amino acids and aryl/heteroaryl amines using di‐2‐pyridyl carbonate (2‐DPC) and cat. DMAP mediated coupling reaction. Several coupling methods were employed for the screening of the amides using EDC, HATU, mixed anhydride, T3P, CDI, COMU, DPTC, and 2‐DPC, where 2‐DPC/cat. DMAP method furnished amides with better yields and purity in shorter durations. Seventeen amide derivatives (3 a–3 q) were successfully synthesized using the present protocol and were characterized by NMR, mass and IR spectroscopy. Further, we performed the in‐silico and in‐vitro studies on the synthesized molecules on antifungal and antibacterial activity. Molecular docking studies reveal the binding affinity of protein‐ligand interactions ranging from −6.2 to −11.0 kcal/mol (Aspergillus Niger Esta), −5.9 to −9.9 kcal/mol (DNA gyrase subunit B) and −6.4 to −13.4 kcal/mol (CYP51B). Compounds like 3 d, 3 e, 3 h, 3 i, 3 j and 3 l exhibit the highest antibacterial and antifungal activity when compared to the standards delafloxacin, ketoconazole, and bifonazole in in‐silico studies. Whereas the in‐vitro studies also unveiled good antimicrobial activity with peptide conjugates. The results of antimicrobial activity exhibits in antifungal species show the good activity concentrations in compounds 3 j is 11.2±3.54 μg/mL and 3 l is 10.3±2.76 μg/mL. The anti‐bacterial species exhibit the compound 3 g showing good activity in different concentrations 12±3.08 μg/mL, 12.2±3.04 μg/mL, 12.6±2.78 μg/mL and 12.5±2.98 μg/mL.
Peptide Based Quantum Dots Conjugates as Promising Theranostic Candidates in Nanomedicines: Applications in Drug Delivery and Bioimaging
Authors: Saima  , Aggarwal Varun , Bala Ekta , Kachore Ankit , Singh Hemant , Kushwaha Sapana , Kumar Rakesh , Kumar Verma Praveen 
Published: August 2024

AbstractAdvancement in nanotechnology paves new way in nanomedicine via synthesis of various scaffolds bearing multifunctionalities having characteristics of both as diagnostic and therapeutic applications. Quantum dots (QDs) with exceptional luminescent properties exhibited some unbeatable characteristics of small size with ease in surface modifications and thus make them suitable candidates to be used in drug delivery and diagnosis of diseases. Meanwhile, various type of peptides are known in literature for their excellent therapeutic properties and thus make them promising candidates to be used as conjugate partner with the QDs. Highly luminescent properties and surface modifications flexibility of QDs, further urge to use them as promising conjugate partner with many small molecules including peptides and thus found applications in the field of nanomedicines. Thus Peptides ‐QDs conjugates exhibited the properties of both QDs and bioactivity, biocompatibility features of peptides and hence leave behind the limitation of both the individual partners (i. e. QDs and peptides). Thus the combined Peptides‐QDs conjugates acts as theranostic agent for various diseases where these acts as both imaging and drug delivery agent. Hence the present review focused on the theranostic applications of the Peptides‐QDs conjugates in various area of the nanomedicines. Also we focus on the area of improvement and advancement in nanomedicines for the diagnosis and treatment of the diseases in the early stages.
New Pathway for the Synthesis of Pyrimido[4,5‐b]quinolines via One‐pot Reaction of Isatins, 6‐Aminouracils and 1,3‐Dimethylbarbituric Acid
Authors: Arizavi Marziyeh , Reza Mohammadizadeh Mohammad , Saberi Dariush , Ghodrati Atefeh , Fatemeh Hashemi S. 
Published: August 2024

AbstractThe reaction between 6‐aminouracils and isatins having no substitution on nitrogen was carried out in acetic acid at 80 °C. This was followed by the oxidative decarboxylation of the resulting intermediates in the presence of Pb(OAc)4, resulting in the synthesis of the corresponding 6‐aminouracil substituted pyrimido[4,5‐b]quinolines with good to excellent yields. Additionally, the reaction of 6‐aminouracils, isatin derivatives, and 1,3‐dimethylbarbituric acid yielded similar results, and the corresponding products were efficiently obtained with symmetric and asymmetric structures. Furthermore, N‐substituted isatins were also subjected to the reaction conditions and the resulted spirooxindoles prepared, showing resistance against oxidation with (Pb(OAc)4. Notably, the condensation reaction of N‐substituted isatins with N‐arylaminouracils was also investigated, leading to spiro[indoline‐3,5′‐pyrimido[4,5‐b]quinoline] derivatives.
Antitumor Activity of New Pd(II) Complexes with Ligands Derived from O‐Vanillin Acting as Topoisomerase I and II Inhibitors
Authors: Franco Mariane A. , Guedes Adriana P. M. , Batista Alzir A. , Deflon Victor M. , Akinyemi Amos O. , Rocha Josias S. , Rocha Fillipe V. 
Published: August 2024

AbstractThis study investigates topoisomerase I and II enzyme inhibition by novel Pd(II) complexes. TSC represents the chelating ligand thiosemicarbazone, which is modified at its 4(N)‐nitrogen terminal position with substituents such as C2H5, CH3, and H. PR3 represents the triphenylphosphine ligand, with positional variations including para substituents H, F, OCH3, and CH3. The aim is to establish a correlation between these molecular variations and cytotoxicity. In particular, the compounds show promising cytotoxicity against MDA‐MB‐231 and A549 tumor cell lines, especially those with H substitution at the terminal position 4(N) of TSC and H and F in the triphenylphosphine. The results suggest that a smaller molecular volume of ligand substituents may enhance the cytotoxic effects. The inhibitory potential of the complexes against DNA topoisomerase enzymes was investigated. The IC₅₀ values of the most promising complexes strongly inhibit TOPOIIα and TOPOIβ, suggesting these enzymes as primary targets. These complexes exhibited significantly lower IC₅₀ values (4.32–4.88 μM) compared to cisplatin (10.2 μM) against MDA‐MB‐231 cells, indicating a distinct mode of action. However, it is noteworthy that the complexes did not inhibit the action of DNA topoisomerase IIβ, suggesting selectivity against specific isoforms of DNA topoisomerase II that act as catalytic inhibitors.
Comparing the MP2, DKH2‐MP2 and SCAN Hybrid Forces Molecular Dynamics Simulation on the Structure and Dynamics of Hydrated Ion Ba2+ in Aqueous Solution
Authors: Prasetyo Niko , Anjani Seruni Gita , Kusuma Alberto Krishna Ksatria Winning , Iqbal La Ode Muhamad 
Published: August 2024

AbstractThe study investigated the structural and dynamical properties of hydrated ion Barium (Ba2+) in aqueous solution using quantum mechanical/molecular mechanical molecular dynamics simulations (QM/MM MD simulation). The primary objective was to assess the performance of the SCAN functional in describing the structure and dynamics of formed Ba2+ hydration shells in aqueous solution. The SCAN/MM MD simulation demonstrated the closest agreement with previously reported experimental data regarding the structural and dynamical properties of hydrated ion Ba2+. Specifically, the Ba2+ and surrounding water molecules distance was determined to be 2.79 Å, with equal distribution of coordination numbers of 8 and 9 in the first hydration shell. Moreover, the stretching frequency of 232.21 cm−1 closely matched the CCSD(T) results. The obtained results from SCAN/MM MD has a better agreement than results from MP2/MM and DKH2 MP2/MM molecular dynamics simulation. These findings underscore the potential of SCAN/MM MD simulation as a promising method for investigating the structural and dynamical properties of hydrated ions.
Purpose in life and stress: Momentary associations from a micro‐longitudinal study
Authors: Sutin Angelina R. , Luchetti Martina , Stephan Yannick , Stokes Jeffrey E. , Terracciano Antonio 
Published: August 2024

AbstractPurpose in life is an aspect of well‐being associated with less subjective stress. The present research sought to expand this literature by testing the association between both dispositional and momentary purpose with stress in daily life using a micro‐longitudinal study design. Participants (N = 303) reported their dispositional purpose at baseline and reported their momentary purpose and stress three times a day for 8 days. Between‐person, dispositional purpose was associated with less momentary stress across the 8 days tested with linear regression (β = −0.29, 95% CI = −0.39, −18, p < 0.001); it was unrelated to variability in stress (β = 0.05, 95% CI = −0.05, 0.14, p = 0.310). In contrast, the within‐person analysis tested with multilevel modelling indicated that in moments when participants felt more purpose‐driven than their average, they felt more stressed (b = 0.09, 95% CI = 0.06, 0.12, SE = 0.01, p < 0.001). This association was slightly stronger among participants with relatively lower dispositional purpose (binteraction = −0.04, SE = 0.02, 95% CI = −0.08, −0.01, p = 0.032). This study replicated the negative association between dispositional purpose and subjective stress when stress was measured at moments in daily life. It also found that feeling more purpose‐driven than usual in the moment is stressful, a counterintuitive finding that, if replicated, suggests that striving for purpose can be stressful in the moment, even if feeling more purposeful in general is associated with lower stress.
Redox‐Responsive AIEgen Diselenide‐Covalent Organic Framework Composites Targeting Hepatic Macrophages for Treatment of Drug‐induced Liver Injury
Authors: Zhuang Jialu , Zhang Hao , Wu Jin , Hu Danyou , Meng Tao , Xue Jing , Xu Hanyang , Wang Gang , Wang Hua , Zhang Guiyang 
Published: August 2024

AbstractThe escalating misuse of antipyretic and analgesic drugs, alongside the rising incidents of acute drug‐induced liver injury, underscores the need for a precisely targeted drug delivery system. Herein, two isoreticular covalent organic frameworks (Se‐COF and Se‐BCOF) are developed by Schiff‐base condensation of emissive tetraphenylethylene and diselenide‐bridged monomers. Leveraging the specific affinity of macrophages for mannose, the first precise targeting of these COFs to liver macrophages is achieved. The correlation is also explored between the therapeutic effects of COFs and the NLRP3/ASC/Caspase‐1 signaling pathway. Utilizing this innovative delivery vehicle, the synergistic delivery of matrine and berberine are accomplished, compounds extracted from traditional Chinese medicine. This approach not only demonstrated the synergistic effects of the drugs but also mitigated their toxicity. Notably, berberine, through phosphorylation of JNK and up‐regulation of nuclear Nrf‐2 and its downstream gene Mn‐SOD expression, simultaneously countered excessive ROS and suppressed the activation of the NLRP3/ASC/Caspase‐1 signaling pathway in injured liver tissues. This multifaceted approach proved highly effective in safeguarding against acute drug‐induced liver injury, ultimately restoring liver health to normalcy. These findings present a novel and promising strategy for the treatment of acute drug‐induced liver injury.
Direct Exfoliation of Nanoribbons from Bulk van der Waals Crystals
Authors: Saunders Ashley P. , Chen Victoria , Wang Jierong , Li Qitong , Johnson Amalya C. , McKeown‐Green Amy S. , Zeng Helen J. , Mac T. Kien , Trinh M. Tuan , Heinz Tony F. , Pop Eric , Liu Fang 
Published: August 2024

AbstractConfinement of monolayers into quasi‐1D atomically thin nanoribbons could lead to novel quantum phenomena beyond those achieved in their bulk and monolayer counterparts. However, current experimental availability of nanoribbon species beyond graphene is limited to bottom‐up synthesis or lithographic patterning. In this study, a versatile and direct approach is introduced to exfoliate bulk van der Waals crystals as nanoribbons. Akin to the Scotch tape exfoliation method for producing monolayers, this technique provides convenient access to a wide range of nanoribbons derived from their corresponding bulk crystals, including MoS2, WS2, MoSe2, WSe2, MoTe2, WTe2, ReS2, and hBN. The nanoribbons are predominantly monolayer, single‐crystalline, parallel‐aligned, flat, and exhibit high aspect ratios. The role of confinement, strain, and edge configuration of these nanoribbons is observed in their electrical, magnetic, and optical properties. This versatile exfoliation technique provides a universal route for producing a variety of nanoribbon materials and supports the study of their fundamental properties and potential applications.
An Integrated Nanoplatform via Dual Channel Excitation for Both Precise Fluorescence Imaging and Photodynamic Therapy of Orthotopic Breast Tumor in NIR‐II Region
Authors: Lv Kehong , Wang Hongli , Fu Xinyu , Chen Shengzhe , Zhang Ruohao , Zhou Yifei , Feng Jing , Zhang Hongjie 
Published: August 2024

AbstractAlthough research on photodynamic therapy (PDT) of malignant tumor has made considerable progress in recent years, it is a remaining challenge to extend PDT to the second near‐infrared window (NIR‐II) along with real‐time and accurate NIR‐II fluorescence imaging to determine drug enrichment status and achieve high treatment efficacy. In this work, lanthanide nanoparticles (Ln NPs)‐based nanoplatform (LCR) equipped with photosensitizer Chlorin e6 (Ce6) and targeting molecular NH2‐PEG1000‐cRGDfK are developed, which can achieve NIR‐II photodynamic therapy (PDT) and NIR‐II fluorescence imaging by dual channel excitation. Under 808 nm excitation, Nd3+ in the outer layer can absorb the energy and transfer inward to emit strong NIR‐II emissions (1064 and 1525 nm). Due to the low background noise of NIR‐II light and the targeting effect of NH2‐PEG1000‐cRGDfK, LCR can recognize tiny tumor tissue (≈3 mm) and monitor drug distribution in vivo. Under 1530 nm excitation, internal Er3+ can be self‐sensitized, generating intense upconversion emission (662 nm) that can effectively activate Ce6 for in vivo PDT due to the deep tissue penetration of NIR‐II light. This study provides a paradigm of theranostic nanoplatform for both real‐time fluorescence imaging and PDT of orthotopic breast tumor in NIR‐II window.
Centimeter‐Scale Assembly of Fractal Organic Crystals with Crisscross Structures for Flexible Photosynapses
Authors: Liu Bin , Dong Xuemei , Li Yinxiang , He Zixi , Sun Hongchao , Wang Kaili , Wang Min , Xu Min , Miao Chunyang , Huang Wei , Liu Juqing 
Published: August 2024

AbstractFractal assembly technology enables scalable construction of organic crystal patterns for emerging nanoelectronics and optoelectronics. Here, a polymer‐templating assembly strategy is presented for centimeter‐scale patterned growth of fractal organic crystals (FOCs). These structures are formed by drop‐coating perylene solution directly onto a gelatin‐modified surface, resulting in the formation of crisscross fractal patterns. By adjusting the tilt angle of the template, the morphology of FOCs can be effectively controlled, with the diameter distribution of each level branch ranging from hundreds to ten micrometers. The planar FOC device exhibits flexible photoreception and photosynaptic capabilities, with a high specific detectivity of 1.35 × 109 Jones and paired‐pulse facilitation (PPF) index of 104%, withstanding a 0.5 cm bending radius during bending test. These findings present a reliable route for large‐scale assembly of flexible organic crystalline materials toward neuromorphic electronics.
In Situ Formation of Iodide Precursor for Perovskite Quantum Dots with Application in Efficient Solar Cells
Authors: Ye Lvhao , Chen Jingxuan , Zhang Mingxu , Wang Guoliang , Zhang Xiaoliang 
Published: August 2024

AbstractPerovskite quantum dots (PQDs) become a kind of competitive material for fabricating high‐performance solar cells due to their solution processability and outstanding optoelectronic properties. However, the current synthesis method of PQDs is mostly based on the binary‐precursor method, which results in a large deviation of the I/Pb input ratio in the reaction system from the stoichiometric ratio of PQDs. Herein, a ternary‐precursor method with an iodide source self‐filling ability is reported for the synthesis of the CsPbI3 PQDs with high optoelectronic properties. Systematically experimental characterizations and theoretical calculations are conducted to fundamentally understand the effects of the I/Pb input molar ratio on the crystallographic and optoelectronic properties of PQDs. The results reveal that increasing the I/Pb input molar ratio can obtain ideal cubic structure PQDs with iodine‐rich surfaces, which can significantly reduce the surface defects of PQDs and realize high orientation of PQD solids, facilitating charge carrier transport in the PQD solids with diminished nonradiative recombination. Consequently, the PQD solar cells exhibit an impressive efficiency of 15.16%, which is largely improved compared with that of 12.83% for the control solar cell. This work provides a feasible strategy for synthesizing high‐quality PQDs for high‐performance optoelectronic devices.
An Efficient MnO2 Photocathode with an Excellent SnO2 Electron Transport Layer for Photo‐Accelerated Zinc Ion Batteries
Authors: Gao Xinyu , Tian Dongyue , Shi Zhengguang , Zhang Nana , Sun Ruyu , Liu Jiaming , Tsai Hsu‐Sheng , Xiang Xingde , Feng Wei 
Published: August 2024

AbstractPhoto‐accelerated rechargeable batteries play a crucial role in fully utilizing solar energy, but it is still a challenge to fabricate dual‐functional photoelectrodes with simultaneous high solar energy harvesting and storage. This work reports an innovative photo‐accelerated zinc‐ion battery (PAZIB) featuring a photocathode with a SnO2@MnO2 heterojunction. The design ingeniously combines the excellent electronic conductivity of SnO2 with the high energy storage and light absorption capacities of MnO2. The capacity of the SnO2@MnO2‐based PAZIB is ≈598 mAh g−1 with a high photo‐conversion efficiency of 1.2% under illumination at 0.1 A g−1, which is superior to that of most reported MnO2‐based ZIB. The boosting performance is attributed to the synergistic effect of enhanced photogenerated carrier separation efficiency, improved conductivity, and promoted charge transfer by the SnO2@MnO2 heterojunction, which is confirmed by systematic experiments and theoretical simulations. This work provides valuable insights into the development of dual‐function photocathodes for effective solar energy utilization.
Elasticity Mapping of Colloidal Glasses Reveals the Interplay between Mesoscopic Order and Granular Mechanics
Authors: Vasileiadis Thomas , Schöttle Marius , Theis Maximilian , Retsch Markus , Fytas George , Graczykowski Bartlomiej 
Published: August 2024

AbstractColloidal glasses (CGs) made of polymer (polymethylmethacrylate) nanoparticles are promising metamaterials for light and sound manipulation, but fabrication imperfections and fragility can limit their functionality and applications. Here, the vibrational mechanical modes of nanoparticles are probed to evaluate the nanomechanical and morphological properties of various CGs architectures. Utilizing the scanning micro‐Brillouin light scattering (µ‐BLS), the effective elastic constants and nanoparticles' sizes is determined as a function of position in a remote and non‐destructive manner. This method is applied to CG mesostructures with different spatial distributions of their particle size and degree of order. These include CGs with single‐sized systems, binary mixtures, bilayer structures, continuous gradient structures, and gradient mixtures. The microenvironments govern the local mechanical properties and highlight how the granular mesostructure can be used to develop durable functional polymer colloids. A size effect is revealed on the effective elastic constant, with the smallest particles and ordered assemblies forming robust structures, and classify the various types of mesoscale order in terms of their mechanical stiffness. The work establishes scanning µ‐BLS as a tool for mapping elasticity, particle size, and local structure in complex nanostructures.